# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_gf20190429a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2041845'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H62 Dy2 N4 O10, 6[C2H4Cl2]'
_chemical_formula_sum            'C68 H86 Cl12 Dy2 N4 O10'
_chemical_formula_weight         1869.80
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.562(2)
_cell_length_b                   13.893(3)
_cell_length_c                   22.308(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.092(3)
_cell_angle_gamma                90
_cell_volume                     3527.7(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    2.618
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19386
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             7206
_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.

A solvent mask was calculated and 650 electrons were 
found in a volume of 1171Å³ per unit cell. 
This is close to the presence of 6[C2H4Cl2] per Formula Unit 
which account for 600 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1118
_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. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28: within 3.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C22(H22)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C24(H24A,H24B,H24C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6425(6) 0.7994(5) 0.9442(3) 0.083(2) Uani 1 1 d . . . . .
H1A H 0.7061 0.7671 0.9699 0.124 Uiso 1 1 calc GR . . . .
H1B H 0.6403 0.8655 0.9566 0.124 Uiso 1 1 calc GR . . . .
H1C H 0.6539 0.7964 0.9027 0.124 Uiso 1 1 calc GR . . . .
Dy1 Dy 0.39553(2) 0.59554(2) 1.02767(2) 0.03293(9) Uani 1 1 d . . . . .
N1 N 0.2423(3) 0.4675(3) 0.99648(16) 0.0374(9) Uani 1 1 d . . . . .
O1 O 0.5260(3) 0.7051(3) 0.99842(16) 0.0533(9) Uani 1 1 d . . . . .
C2 C 0.5282(5) 0.7512(4) 0.9499(3) 0.0518(13) Uani 1 1 d . . . . .
N2 N 0.3773(3) 0.4689(3) 1.10817(16) 0.0338(8) Uani 1 1 d . . . . .
O2 O 0.2901(3) 0.6780(2) 0.94563(15) 0.0471(8) Uani 1 1 d . . . . .
C3 C 0.4326(6) 0.7633(4) 0.9041(3) 0.0617(16) Uani 1 1 d . . . . .
H3 H 0.4445 0.7992 0.8704 0.074 Uiso 1 1 calc R . . . .
O3\ O 0.2356(3) 0.6483(2) 1.06816(15) 0.0434(8) Uani 1 1 d . . . . .
C4 C 0.3194(5) 0.7270(4) 0.9032(2) 0.0526(14) Uani 1 1 d . . . . .
O4 O 0.4709(3) 0.6763(2) 1.11787(15) 0.0439(8) Uani 1 1 d . . . . .
C5 C 0.2249(6) 0.7469(5) 0.8490(3) 0.0741(19) Uani 1 1 d . . . . .
H5A H 0.1957 0.6871 0.8308 0.111 Uiso 1 1 calc GR . . . .
H5B H 0.2569 0.7847 0.8198 0.111 Uiso 1 1 calc GR . . . .
H5C H 0.1618 0.7816 0.8620 0.111 Uiso 1 1 calc GR . . . .
O5 O 0.4399(3) 0.5000(2) 0.94917(13) 0.0362(7) Uani 1 1 d . . . . .
C6 C 0.4187(4) 0.5209(3) 0.84212(19) 0.0350(10) Uani 1 1 d . . . . .
C7 C 0.3451(4) 0.5173(3) 0.7856(2) 0.0409(11) Uani 1 1 d . . . . .
H7 H 0.3738 0.5379 0.7513 0.049 Uiso 1 1 calc R . . . .
C8 C 0.2301(4) 0.4839(4) 0.7787(2) 0.0411(11) Uani 1 1 d . . . . .
C9 C 0.1901(4) 0.4577(4) 0.8304(2) 0.0424(11) Uani 1 1 d . . . . .
H9 H 0.1145 0.4327 0.8264 0.051 Uiso 1 1 calc R . . . .
C10 C 0.2555(4) 0.4661(4) 0.8885(2) 0.0379(11) Uani 1 1 d . . . . .
C11 C 0.3724(4) 0.4964(3) 0.89501(19) 0.0325(10) Uani 1 1 d . . . . .
C12 C 0.2059(4) 0.4368(4) 0.9420(2) 0.0414(11) Uani 1 1 d . . . . .
H12 H 0.1440 0.3931 0.9361 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1890(4) 0.4329(3) 1.0460(2) 0.0364(10) Uani 1 1 d . . . . .
C14 C 0.0737(5) 0.4046(3) 1.0394(2) 0.0451(12) Uani 1 1 d . . . . .
H14 H 0.0269 0.4045 1.0009 0.054 Uiso 1 1 calc R . . . .
C15 C 0.0264(5) 0.3761(4) 1.0894(3) 0.0536(14) Uani 1 1 d . . . . .
H15 H -0.0518 0.3572 1.0847 0.064 Uiso 1 1 calc R . . . .
C16 C 0.0971(5) 0.3759(4) 1.1472(3) 0.0542(14) Uani 1 1 d . . . . .
H16 H 0.0661 0.3554 1.1808 0.065 Uiso 1 1 calc R . . . .
C17 C 0.2117(5) 0.4057(3) 1.1545(2) 0.0471(12) Uani 1 1 d . . . . .
H17 H 0.2574 0.4066 1.1932 0.056 Uiso 1 1 calc R . . . .
C18 C 0.2606(4) 0.4346(3) 1.1045(2) 0.0363(10) Uani 1 1 d . . . . .
C19 C 0.4583(4) 0.4465(3) 1.1523(2) 0.0377(10) Uani 1 1 d . . . . .
H19 H 0.4389 0.4072 1.1828 0.045 Uiso 1 1 calc R . . . .
C20 C 0.0962(5) 0.6633(5) 1.1328(3) 0.0691(18) Uani 1 1 d . . . . .
H20A H 0.0535 0.7150 1.1105 0.104 Uiso 1 1 calc GR . . . .
H20B H 0.0949 0.6710 1.1755 0.104 Uiso 1 1 calc GR . . . .
H20C H 0.0603 0.6030 1.1191 0.104 Uiso 1 1 calc GR . . . .
C21 C 0.2225(5) 0.6644(4) 1.1224(2) 0.0467(12) Uani 1 1 d . . . . .
C22 C 0.3136(5) 0.6829(4) 1.1711(2) 0.0582(15) Uani 1 1 d . . . . .
H22 H 0.2940 0.6904 1.2095 0.070 Uiso 1 1 calc R . . . .
C23 C 0.4303(5) 0.6909(4) 1.1660(2) 0.0467(12) Uani 1 1 d . . . . .
C24 C 0.5172(6) 0.7183(5) 1.2220(3) 0.0706(18) Uani 1 1 d . . . . .
H24A H 0.5803 0.6725 1.2283 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.4786 0.7187 1.2567 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.5480 0.7813 1.2165 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.1532(5) 0.4779(5) 0.7154(2) 0.0565(14) Uani 1 1 d . U . . .
C26 C 0.1231(8) 0.5778(6) 0.6896(4) 0.113(3) Uani 1 1 d . U . . .
H26A H 0.0725 0.5724 0.6507 0.169 Uiso 1 1 calc GR . . . .
H26B H 0.1940 0.6107 0.6848 0.169 Uiso 1 1 calc GR . . . .
H26C H 0.0838 0.6135 0.7170 0.169 Uiso 1 1 calc GR . . . .
C27 C 0.2110(8) 0.4179(7) 0.6734(3) 0.119(3) Uani 1 1 d . U . . .
H27A H 0.2172 0.3527 0.6878 0.178 Uiso 1 1 calc GR . . . .
H27B H 0.2881 0.4428 0.6724 0.178 Uiso 1 1 calc GR . . . .
H27C H 0.1649 0.4198 0.6332 0.178 Uiso 1 1 calc GR . . . .
C28 C 0.0294(7) 0.4350(7) 0.7155(3) 0.111(3) Uani 1 1 d . U . . .
H28A H 0.0369 0.3752 0.7374 0.167 Uiso 1 1 calc GR . . . .
H28B H -0.0090 0.4239 0.6743 0.167 Uiso 1 1 calc GR . . . .
H28C H -0.0162 0.4793 0.7348 0.167 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(8) . ?
Dy1 Dy1 3.9310(6) 3_667 ?
Dy1 N1 2.521(4) . ?
Dy1 O1 2.315(3) . ?
Dy1 N2 2.549(4) . ?
Dy1 O2 2.317(3) . ?
Dy1 O3\ 2.315(3) . ?
Dy1 O4 2.335(3) . ?
Dy1 O5 2.303(3) 3_667 ?
Dy1 O5 2.325(3) . ?
N1 C12 1.287(6) . ?
N1 C13 1.438(5) . ?
O1 C2 1.261(6) . ?
C2 C3 1.379(8) . ?
N2 C18 1.420(6) . ?
N2 C19 1.273(6) . ?
O2 C4 1.260(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.399(8) . ?
O3\ C21 1.265(6) . ?
C4 C5 1.506(8) . ?
O4 C23 1.262(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
O5 Dy1 2.303(3) 3_667 ?
O5 C11 1.319(5) . ?
C6 C7 1.393(6) . ?
C6 C11 1.420(6) . ?
C6 C19 1.477(6) 3_667 ?
C7 H7 0.9300 . ?
C7 C8 1.390(6) . ?
C8 C9 1.366(6) . ?
C8 C25 1.534(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(6) . ?
C10 C11 1.399(6) . ?
C10 C12 1.469(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(7) . ?
C13 C18 1.418(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.370(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.396(6) . ?
C19 C6 1.477(6) 3_667 ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C21 1.519(7) . ?
C21 C22 1.399(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(7) . ?
C23 C24 1.507(7) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.519(9) . ?
C25 C27 1.495(9) . ?
C25 C28 1.550(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 Dy1 Dy1 82.96(9) . 3_667 ?
N1 Dy1 N2 64.30(12) . . ?
O1 Dy1 Dy1 83.61(9) . 3_667 ?
O1 Dy1 N1 147.88(12) . . ?
O1 Dy1 N2 142.23(12) . . ?
O1 Dy1 O2 74.37(13) . . ?
O1 Dy1 O4 76.34(12) . . ?
O1 Dy1 O5 85.55(12) . . ?
N2 Dy1 Dy1 83.47(8) . 3_667 ?
O2 Dy1 Dy1 110.68(8) . 3_667 ?
O2 Dy1 N1 83.35(12) . . ?
O2 Dy1 N2 143.24(12) . . ?
O2 Dy1 O4 120.55(13) . . ?
O2 Dy1 O5 80.93(11) . . ?
O3\ Dy1 Dy1 155.98(9) . 3_667 ?
O3\ Dy1 N1 76.15(12) . . ?
O3\ Dy1 O1 120.41(12) . . ?
O3\ Dy1 N2 76.91(12) . . ?
O3\ Dy1 O2 78.81(12) . . ?
O3\ Dy1 O4 73.42(12) . . ?
O3\ Dy1 O5 140.49(11) . . ?
O4 Dy1 Dy1 115.98(8) . 3_667 ?
O4 Dy1 N1 135.65(11) . . ?
O4 Dy1 N2 77.83(11) . . ?
O5 Dy1 Dy1 31.69(7) . 3_667 ?
O5 Dy1 Dy1 32.03(7) 3_667 3_667 ?
O5 Dy1 N1 99.69(12) 3_667 . ?
O5 Dy1 N1 68.06(11) . . ?
O5 Dy1 O1 83.59(12) 3_667 . ?
O5 Dy1 N2 67.13(11) 3_667 . ?
O5 Dy1 N2 101.11(12) . . ?
O5 Dy1 O2 139.62(11) 3_667 . ?
O5 Dy1 O3\ 141.27(11) 3_667 . ?
O5 Dy1 O4 85.10(11) 3_667 . ?
O5 Dy1 O4 145.58(11) . . ?
O5 Dy1 O5 63.72(12) 3_667 . ?
C12 N1 Dy1 126.3(3) . . ?
C12 N1 C13 120.0(4) . . ?
C13 N1 Dy1 113.5(3) . . ?
C2 O1 Dy1 133.5(4) . . ?
O1 C2 C1 116.6(5) . . ?
O1 C2 C3 124.3(5) . . ?
C3 C2 C1 118.9(5) . . ?
C18 N2 Dy1 112.7(3) . . ?
C19 N2 Dy1 125.0(3) . . ?
C19 N2 C18 121.8(4) . . ?
C4 O2 Dy1 133.4(4) . . ?
C2 C3 H3 116.8 . . ?
C2 C3 C4 126.3(5) . . ?
C4 C3 H3 116.8 . . ?
C21 O3\ Dy1 131.8(3) . . ?
O2 C4 C3 123.9(5) . . ?
O2 C4 C5 116.7(5) . . ?
C3 C4 C5 119.4(5) . . ?
C23 O4 Dy1 132.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Dy1 O5 Dy1 116.28(12) 3_667 . ?
C11 O5 Dy1 121.1(3) . 3_667 ?
C11 O5 Dy1 122.6(3) . . ?
C7 C6 C11 119.0(4) . . ?
C7 C6 C19 120.9(4) . 3_667 ?
C11 C6 C19 120.0(4) . 3_667 ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.2(4) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C25 120.6(4) . . ?
C9 C8 C7 117.0(4) . . ?
C9 C8 C25 122.3(4) . . ?
C8 C9 H9 118.1 . . ?
C8 C9 C10 123.8(4) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 C12 120.6(4) . . ?
C11 C10 C12 120.5(4) . . ?
O5 C11 C6 120.3(4) . . ?
O5 C11 C10 120.8(4) . . ?
C10 C11 C6 118.9(4) . . ?
N1 C12 C10 124.4(4) . . ?
N1 C12 H12 117.8 . . ?
C10 C12 H12 117.8 . . ?
C14 C13 N1 123.5(4) . . ?
C14 C13 C18 120.2(4) . . ?
C18 C13 N1 116.2(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(5) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 N2 117.1(4) . . ?
C17 C18 N2 124.3(4) . . ?
C17 C18 C13 118.6(4) . . ?
N2 C19 C6 123.9(4) . 3_667 ?
N2 C19 H19 118.1 . . ?
C6 C19 H19 118.1 3_667 . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
O3\ C21 C20 115.2(5) . . ?
O3\ C21 C22 125.1(5) . . ?
C22 C21 C20 119.7(5) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 C21 124.5(5) . . ?
C23 C22 H22 117.8 . . ?
O4 C23 C22 124.9(5) . . ?
O4 C23 C24 116.9(5) . . ?
C22 C23 C24 118.2(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C25 C28 114.0(5) . . ?
C26 C25 C8 110.8(5) . . ?
C26 C25 C28 101.7(6) . . ?
C27 C25 C8 110.8(5) . . ?
C27 C25 C26 111.7(6) . . ?
C27 C25 C28 107.5(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -177.3(6) . . . . ?
Dy1 N1 C12 C10 5.4(7) . . . . ?
Dy1 N1 C13 C14 146.0(4) . . . . ?
Dy1 N1 C13 C18 -30.3(5) . . . . ?
Dy1 O1 C2 C1 -166.9(4) . . . . ?
Dy1 O1 C2 C3 16.1(9) . . . . ?
Dy1 N2 C18 C13 30.9(5) . . . . ?
Dy1 N2 C18 C17 -147.1(4) . . . . ?
Dy1 N2 C19 C6 -10.4(6) . . . 3_667 ?
Dy1 O2 C4 C3 -16.5(8) . . . . ?
Dy1 O2 C4 C5 163.9(4) . . . . ?
Dy1 O3\ C21 C20 -158.7(4) . . . . ?
Dy1 O3\ C21 C22 21.7(8) . . . . ?
Dy1 O4 C23 C22 -18.4(8) . . . . ?
Dy1 O4 C23 C24 161.1(4) . . . . ?
Dy1 O5 C11 C6 -61.6(5) 3_667 . . . ?
Dy1 O5 C11 C6 121.7(4) . . . . ?
Dy1 O5 C11 C10 -59.9(5) . . . . ?
Dy1 O5 C11 C10 116.8(4) 3_667 . . . ?
N1 C13 C14 C15 -177.1(5) . . . . ?
N1 C13 C18 N2 -0.8(6) . . . . ?
N1 C13 C18 C17 177.4(4) . . . . ?
O1 C2 C3 C4 -0.4(10) . . . . ?
C2 C3 C4 O2 0.6(10) . . . . ?
C2 C3 C4 C5 -179.8(6) . . . . ?
O3\ C21 C22 C23 3.3(9) . . . . ?
C6 C7 C8 C9 2.3(7) . . . . ?
C6 C7 C8 C25 -177.9(5) . . . . ?
C7 C6 C11 O5 -179.4(4) . . . . ?
C7 C6 C11 C10 2.1(7) . . . . ?
C7 C8 C9 C10 2.6(8) . . . . ?
C7 C8 C25 C26 -68.6(7) . . . . ?
C7 C8 C25 C27 56.0(8) . . . . ?
C7 C8 C25 C28 177.4(6) . . . . ?
C8 C9 C10 C11 -5.0(8) . . . . ?
C8 C9 C10 C12 179.6(5) . . . . ?
C9 C8 C25 C26 111.1(7) . . . . ?
C9 C8 C25 C27 -124.3(6) . . . . ?
C9 C8 C25 C28 -2.8(9) . . . . ?
C9 C10 C11 O5 -176.0(4) . . . . ?
C9 C10 C11 C6 2.5(7) . . . . ?
C9 C10 C12 N1 -157.8(5) . . . . ?
C11 C6 C7 C8 -4.6(7) . . . . ?
C11 C10 C12 N1 26.9(8) . . . . ?
C12 N1 C13 C14 -30.2(7) . . . . ?
C12 N1 C13 C18 153.5(5) . . . . ?
C12 C10 C11 O5 -0.7(7) . . . . ?
C12 C10 C11 C6 177.8(4) . . . . ?
C13 N1 C12 C10 -178.9(4) . . . . ?
C13 C14 C15 C16 -0.2(9) . . . . ?
C14 C13 C18 N2 -177.2(4) . . . . ?
C14 C13 C18 C17 0.9(7) . . . . ?
C14 C15 C16 C17 1.4(9) . . . . ?
C15 C16 C17 C18 -1.4(9) . . . . ?
C16 C17 C18 N2 178.2(5) . . . . ?
C16 C17 C18 C13 0.2(8) . . . . ?
C18 N2 C19 C6 179.2(4) . . . 3_667 ?
C18 C13 C14 C15 -0.9(8) . . . . ?
C19 N2 C18 C13 -157.6(5) . . . . ?
C19 N2 C18 C17 24.4(7) . . . . ?
C19 C6 C7 C8 177.8(4) 3_667 . . . ?
C19 C6 C11 O5 -1.8(7) 3_667 . . . ?
C19 C6 C11 C10 179.7(4) 3_667 . . . ?
C20 C21 C22 C23 -176.3(6) . . . . ?
C21 C22 C23 O4 -4.9(9) . . . . ?
C21 C22 C23 C24 175.6(6) . . . . ?
C25 C8 C9 C10 -177.1(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_gf20191105b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2041850'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_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         'C76 H58 Cl4 Gd2 N8 O6, 2[C2H4Cl2], [C2H3N]'
_chemical_formula_sum            'C82 H69 Cl8 Gd2 N9 O6'
_chemical_formula_weight         1874.56
_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'
Cl Cl 0.1484 0.1585 '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                   11.7901(12)
_cell_length_b                   11.8744(12)
_cell_length_c                   14.1378(14)
_cell_angle_alpha                69.1100(10)
_cell_angle_beta                 87.3960(10)
_cell_angle_gamma                85.6570(10)
_cell_volume                     1843.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    2.136
_exptl_absorpt_correction_T_max  0.8325
_exptl_absorpt_correction_T_min  0.7841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9024
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.329
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.970
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5968
_reflns_number_total             6789
_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.

A solvent mask was calculated and 133 electrons were 
found in a volume of 324Å³ per unit cell. 
This is close to the presence of 2[C2H4Cl2], [C2H3N] per Formula Unit 
which account for 122 electrons per unit cell.
;

_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²+1.7611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1041
_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.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17),
 C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C34(H34), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1917(6) 1.0605(8) 0.5050(5) 0.0663(19) Uani 1 1 d . . . . .
H1A H -0.231383 1.058992 0.566201 0.099 Uiso 1 1 calc GR . . . .
H1B H -0.181948 1.142765 0.462213 0.099 Uiso 1 1 calc GR . . . .
H1C H -0.118547 1.017977 0.521206 0.099 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.45157(16) 0.61334(18) 0.57888(12) 0.0693(5) Uani 1 1 d . . . . .
Gd1 Gd 0.12057(2) 0.87654(2) 0.07527(2) 0.02345(9) Uani 1 1 d . . . . .
N1 N 0.0636(3) 0.7383(3) 0.2523(3) 0.0318(8) Uani 1 1 d . . . . .
O1 O 0.2798(3) 0.8117(3) 0.1658(2) 0.0351(8) Uani 1 1 d . . . . .
C2 C -0.3754(6) 1.0774(8) 0.4248(5) 0.077(2) Uani 1 1 d . . . . .
H2A H -0.426555 1.039149 0.396615 0.116 Uiso 1 1 calc GR . . . .
H2B H -0.361777 1.156207 0.376813 0.116 Uiso 1 1 calc GR . . . .
H2C H -0.408563 1.084855 0.485763 0.116 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.01126(19) 0.61027(19) -0.32415(15) 0.0775(5) Uani 1 1 d . . . . .
N2 N -0.0197(3) 0.7190(3) 0.0861(3) 0.0330(9) Uani 1 1 d . . . . .
O2 O 0.1943(3) 0.7635(3) -0.0144(3) 0.0360(8) Uani 1 1 d . . . . .
C3 C -0.2827(8) 0.8710(8) 0.5164(5) 0.090(3) Uani 1 1 d . . . . .
H3A H -0.320659 0.832913 0.478273 0.136 Uiso 1 1 calc GR . . . .
H3B H -0.329642 0.871753 0.573469 0.136 Uiso 1 1 calc GR . . . .
H3C H -0.211576 0.826867 0.539746 0.136 Uiso 1 1 calc GR . . . .
N3 N 0.1521(3) 1.0363(3) 0.1513(3) 0.0275(8) Uani 1 1 d . . . . .
O3 O 0.0465(2) 1.0078(3) -0.0829(2) 0.0257(6) Uani 1 1 d . . . . .
C4 C -0.2608(5) 0.9997(6) 0.4495(4) 0.0482(14) Uani 1 1 d . . . . .
N4 N 0.2552(3) 1.0352(3) -0.0230(3) 0.0249(8) Uani 1 1 d . . . . .
C5 C -0.2008(4) 0.9990(5) 0.3511(3) 0.0346(11) Uani 1 1 d . . . . .
C6 C -0.0890(4) 1.0268(5) 0.3274(3) 0.0331(10) Uani 1 1 d . . . . .
H6 H -0.048913 1.049582 0.372163 0.040 Uiso 1 1 calc R . . . .
C7 C -0.0328(4) 1.0223(4) 0.2387(3) 0.0268(9) Uani 1 1 d . . . . .
C8 C 0.0844(4) 1.0584(4) 0.2171(3) 0.0285(9) Uani 1 1 d . . . . .
H8 H 0.112131 1.100903 0.254221 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2624(4) 1.0810(4) 0.1299(3) 0.0295(10) Uani 1 1 d . . . . .
C10 C 0.3204(5) 1.1228(6) 0.1941(4) 0.0474(14) Uani 1 1 d . . . . .
H10 H 0.284767 1.125223 0.253486 0.057 Uiso 1 1 calc R . . . .
C11 C 0.4289(5) 1.1602(6) 0.1707(4) 0.0511(14) Uani 1 1 d . . . . .
H11 H 0.465905 1.187577 0.214275 0.061 Uiso 1 1 calc R . . . .
C12 C 0.4839(4) 1.1574(5) 0.0827(4) 0.0431(12) Uani 1 1 d . . . . .
H12 H 0.558103 1.180691 0.068200 0.052 Uiso 1 1 calc R . . . .
C13 C 0.4271(4) 1.1195(4) 0.0163(4) 0.0341(10) Uani 1 1 d . . . . .
H13 H 0.462916 1.119792 -0.043782 0.041 Uiso 1 1 calc R . . . .
C14 C 0.3170(4) 1.0810(4) 0.0391(3) 0.0278(9) Uani 1 1 d . . . . .
C15 C 0.2789(4) 1.0611(4) -0.1176(3) 0.0270(9) Uani 1 1 d . . . . .
H15 H 0.342958 1.104029 -0.143545 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2122(4) 1.0280(4) -0.1877(3) 0.0267(9) Uani 1 1 d . . . . .
C17 C 0.2605(4) 1.0295(4) -0.2800(3) 0.0309(10) Uani 1 1 d . . . . .
H17 H 0.335479 1.050227 -0.294955 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0956(4) 1.0045(4) -0.1671(3) 0.0256(9) Uani 1 1 d . . . . .
C19 C 0.3124(4) 0.7745(4) 0.2594(3) 0.0300(10) Uani 1 1 d . . . . .
C20 C 0.4238(4) 0.7903(6) 0.2823(4) 0.0475(14) Uani 1 1 d . . . . .
H20 H 0.471083 0.834786 0.229984 0.057 Uiso 1 1 calc R . . . .
C21 C 0.4653(5) 0.7430(6) 0.3782(4) 0.0494(14) Uani 1 1 d . . . . .
H21 H 0.539454 0.755175 0.390356 0.059 Uiso 1 1 calc R . . . .
C22 C 0.3959(5) 0.6768(5) 0.4573(4) 0.0424(12) Uani 1 1 d . . . . .
C23 C 0.2867(5) 0.6615(5) 0.4408(4) 0.0418(12) Uani 1 1 d . . . . .
H23 H 0.240997 0.617738 0.494786 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2418(4) 0.7106(4) 0.3434(3) 0.0319(10) Uani 1 1 d . . . . .
C25 C 0.1248(4) 0.6896(5) 0.3321(4) 0.0364(11) Uani 1 1 d . . . . .
H25 H 0.089743 0.635083 0.388284 0.044 Uiso 1 1 calc R . . . .
C26 C -0.0502(4) 0.7039(4) 0.2589(4) 0.0339(11) Uani 1 1 d . . . . .
C27 C -0.1187(4) 0.6817(5) 0.3468(4) 0.0429(12) Uani 1 1 d . . . . .
H27 H -0.090646 0.691876 0.403436 0.052 Uiso 1 1 calc R . . . .
C28 C -0.2278(5) 0.6448(5) 0.3494(5) 0.0505(15) Uani 1 1 d . . . . .
H28 H -0.272029 0.628015 0.408332 0.061 Uiso 1 1 calc R . . . .
C29 C -0.2717(5) 0.6327(5) 0.2630(5) 0.0507(15) Uani 1 1 d . . . . .
H29 H -0.344703 0.607219 0.264875 0.061 Uiso 1 1 calc R . . . .
C30 C -0.2064(5) 0.6585(5) 0.1756(4) 0.0435(12) Uani 1 1 d . . . . .
H30 H -0.236669 0.653073 0.117913 0.052 Uiso 1 1 calc R . . . .
C31 C -0.0952(4) 0.6929(4) 0.1725(4) 0.0345(11) Uani 1 1 d . . . . .
C32 C -0.0341(4) 0.6714(4) 0.0188(4) 0.0372(11) Uani 1 1 d . . . . .
H32 H -0.097745 0.626760 0.027063 0.045 Uiso 1 1 calc R . . . .
C33 C 0.0391(4) 0.6807(4) -0.0680(4) 0.0365(11) Uani 1 1 d . . . . .
C34 C -0.0010(5) 0.6442(5) -0.1445(4) 0.0466(13) Uani 1 1 d . . . . .
H34 H -0.074892 0.619882 -0.139766 0.056 Uiso 1 1 calc R . . . .
C35 C 0.0665(6) 0.6441(5) -0.2252(4) 0.0508(14) Uani 1 1 d . . . . .
C36 C 0.1798(5) 0.6712(5) -0.2310(4) 0.0499(14) Uani 1 1 d . . . . .
H36 H 0.226631 0.664515 -0.283752 0.060 Uiso 1 1 calc R . . . .
C37 C 0.2222(5) 0.7079(5) -0.1586(4) 0.0433(12) Uani 1 1 d . . . . .
H37 H 0.298198 0.725690 -0.162935 0.052 Uiso 1 1 calc R . . . .
C38 C 0.1535(4) 0.7195(4) -0.0776(4) 0.0341(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.534(8) . ?
Cl1 C22 1.748(5) . ?
Gd1 Gd1 4.0058(5) 2_575 ?
Gd1 N1 2.548(4) . ?
Gd1 O1 2.248(3) . ?
Gd1 N2 2.550(4) . ?
Gd1 O2 2.259(3) . ?
Gd1 N3 2.547(4) . ?
Gd1 O3 2.383(3) . ?
Gd1 O3 2.335(3) 2_575 ?
Gd1 N4 2.527(3) . ?
N1 C25 1.294(6) . ?
N1 C26 1.421(6) . ?
O1 C19 1.302(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.557(9) . ?
Cl2 C35 1.751(6) . ?
N2 C31 1.433(6) . ?
N2 C32 1.291(7) . ?
O2 C38 1.309(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.518(10) . ?
N3 C8 1.284(6) . ?
N3 C9 1.421(6) . ?
O3 C18 1.313(5) . ?
C4 C5 1.534(6) . ?
N4 C14 1.433(6) . ?
N4 C15 1.283(5) . ?
C5 C6 1.380(7) . ?
C5 C17 1.402(7) 2_575 ?
C6 H6 0.9300 . ?
C6 C7 1.408(6) . ?
C7 C8 1.465(6) . ?
C7 C18 1.416(6) 2_575 ?
C8 H8 0.9300 . ?
C9 C10 1.403(7) . ?
C9 C14 1.410(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.468(6) . ?
C16 C17 1.394(6) . ?
C16 C18 1.420(6) . ?
C17 H17 0.9300 . ?
C19 C20 1.409(7) . ?
C19 C24 1.430(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(8) . ?
C22 C23 1.356(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.401(7) . ?
C24 C25 1.446(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.404(7) . ?
C26 C31 1.406(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.405(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.375(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.396(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.444(7) . ?
C33 C34 1.413(7) . ?
C33 C38 1.442(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.361(8) . ?
C35 C36 1.389(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.413(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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
N1 Gd1 Gd1 115.67(9) . 2_575 ?
N1 Gd1 N2 63.35(13) . . ?
O1 Gd1 Gd1 155.01(9) . 2_575 ?
O1 Gd1 N1 72.21(12) . . ?
O1 Gd1 N2 117.19(12) . . ?
O1 Gd1 O2 84.60(12) . . ?
O1 Gd1 N3 74.34(12) . . ?
O1 Gd1 O3 136.61(11) . 2_575 ?
O1 Gd1 O3 144.25(11) . . ?
O1 Gd1 N4 78.40(11) . . ?
N2 Gd1 Gd1 86.36(9) . 2_575 ?
O2 Gd1 Gd1 112.44(9) . 2_575 ?
O2 Gd1 N1 109.40(12) . . ?
O2 Gd1 N2 71.82(12) . . ?
O2 Gd1 N3 147.44(12) . . ?
O2 Gd1 O3 138.60(11) . 2_575 ?
O2 Gd1 O3 84.64(11) . . ?
O2 Gd1 N4 87.57(12) . . ?
N3 Gd1 Gd1 82.11(8) . 2_575 ?
N3 Gd1 N1 87.75(12) . . ?
N3 Gd1 N2 140.09(12) . . ?
O3 Gd1 Gd1 31.53(6) . 2_575 ?
O3 Gd1 Gd1 32.25(7) 2_575 2_575 ?
O3 Gd1 N1 85.69(11) 2_575 . ?
O3 Gd1 N1 143.31(11) . . ?
O3 Gd1 N2 91.36(11) . . ?
O3 Gd1 N2 82.35(11) 2_575 . ?
O3 Gd1 N3 67.78(11) 2_575 . ?
O3 Gd1 N3 98.04(11) . . ?
O3 Gd1 O3 63.79(11) 2_575 . ?
O3 Gd1 N4 102.52(11) 2_575 . ?
O3 Gd1 N4 67.16(11) . . ?
N4 Gd1 Gd1 84.00(8) . 2_575 ?
N4 Gd1 N1 144.03(12) . . ?
N4 Gd1 N2 151.82(13) . . ?
N4 Gd1 N3 64.31(11) . . ?
C25 N1 Gd1 129.6(3) . . ?
C25 N1 C26 117.1(4) . . ?
C26 N1 Gd1 113.1(3) . . ?
C19 O1 Gd1 140.0(3) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C31 N2 Gd1 113.8(3) . . ?
C32 N2 Gd1 126.6(3) . . ?
C32 N2 C31 119.3(4) . . ?
C38 O2 Gd1 134.9(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C8 N3 Gd1 123.5(3) . . ?
C8 N3 C9 122.2(4) . . ?
C9 N3 Gd1 113.2(3) . . ?
Gd1 O3 Gd1 116.21(11) 2_575 . ?
C18 O3 Gd1 119.2(2) . . ?
C18 O3 Gd1 124.4(2) . 2_575 ?
C1 C4 C2 105.0(6) . . ?
C1 C4 C5 111.6(4) . . ?
C3 C4 C1 111.1(6) . . ?
C3 C4 C2 110.0(6) . . ?
C3 C4 C5 109.2(5) . . ?
C5 C4 C2 109.8(5) . . ?
C14 N4 Gd1 113.9(2) . . ?
C15 N4 Gd1 123.5(3) . . ?
C15 N4 C14 121.8(4) . . ?
C6 C5 C4 123.1(4) . . ?
C6 C5 C17 117.1(4) . 2_575 ?
C17 C5 C4 119.8(4) 2_575 . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123.1(4) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 C18 118.7(4) . 2_575 ?
C18 C7 C8 121.5(4) 2_575 . ?
N3 C8 C7 125.4(4) . . ?
N3 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C10 C9 N3 124.1(4) . . ?
C10 C9 C14 118.5(4) . . ?
C14 C9 N3 117.5(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 N4 116.3(4) . . ?
C13 C14 N4 123.8(4) . . ?
C13 C14 C9 119.8(4) . . ?
N4 C15 H15 117.6 . . ?
N4 C15 C16 124.8(4) . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 C18 119.1(4) . . ?
C18 C16 C15 120.9(4) . . ?
C5 C17 H17 118.7 2_575 . ?
C16 C17 C5 122.6(4) . 2_575 ?
C16 C17 H17 118.7 . . ?
O3 C18 C7 120.4(4) . 2_575 ?
O3 C18 C16 120.4(4) . . ?
C7 C18 C16 119.2(4) 2_575 . ?
O1 C19 C20 120.6(4) . . ?
O1 C19 C24 123.2(4) . . ?
C20 C19 C24 116.2(4) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.7(5) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 Cl1 118.9(4) . . ?
C23 C22 Cl1 120.4(4) . . ?
C23 C22 C21 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(5) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C25 122.5(4) . . ?
C23 C24 C19 120.0(4) . . ?
C23 C24 C25 117.4(4) . . ?
N1 C25 C24 127.1(4) . . ?
N1 C25 H25 116.5 . . ?
C24 C25 H25 116.5 . . ?
C27 C26 N1 123.1(5) . . ?
C27 C26 C31 119.3(5) . . ?
C31 C26 N1 117.6(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 N2 115.3(4) . . ?
C30 C31 N2 125.0(5) . . ?
C30 C31 C26 119.7(5) . . ?
N2 C32 H32 116.9 . . ?
N2 C32 C33 126.2(5) . . ?
C33 C32 H32 116.9 . . ?
C34 C33 C32 118.4(5) . . ?
C34 C33 C38 118.4(5) . . ?
C38 C33 C32 123.1(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.1(6) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 Cl2 120.2(5) . . ?
C34 C35 C36 121.0(5) . . ?
C36 C35 Cl2 118.8(5) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.7(5) . . ?
C37 C36 H36 120.2 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.7(5) . . ?
C38 C37 H37 119.1 . . ?
O2 C38 C33 122.4(4) . . ?
O2 C38 C37 120.0(5) . . ?
C37 C38 C33 117.6(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
C1 C4 C5 C6 12.5(8) . . . . ?
C1 C4 C5 C17 -166.8(5) . . . 2_575 ?
Cl1 C22 C23 C24 -179.1(4) . . . . ?
Gd1 N1 C25 C24 6.1(8) . . . . ?
Gd1 N1 C26 C27 -148.0(4) . . . . ?
Gd1 N1 C26 C31 31.5(5) . . . . ?
Gd1 O1 C19 C20 -152.3(4) . . . . ?
Gd1 O1 C19 C24 31.1(8) . . . . ?
Gd1 N2 C31 C26 -31.0(5) . . . . ?
Gd1 N2 C31 C30 149.0(4) . . . . ?
Gd1 N2 C32 C33 11.8(7) . . . . ?
Gd1 O2 C38 C33 -33.5(7) . . . . ?
Gd1 O2 C38 C37 146.9(4) . . . . ?
Gd1 N3 C8 C7 -17.4(6) . . . . ?
Gd1 N3 C9 C10 -149.7(4) . . . . ?
Gd1 N3 C9 C14 29.1(5) . . . . ?
Gd1 O3 C18 C7 -53.4(5) 2_575 . . 2_575 ?
Gd1 O3 C18 C7 121.3(4) . . . 2_575 ?
Gd1 O3 C18 C16 126.5(3) 2_575 . . . ?
Gd1 O3 C18 C16 -58.8(5) . . . . ?
Gd1 N4 C14 C9 -29.4(5) . . . . ?
Gd1 N4 C14 C13 147.9(4) . . . . ?
Gd1 N4 C15 C16 16.6(6) . . . . ?
N1 C26 C27 C28 -178.0(5) . . . . ?
N1 C26 C31 N2 -0.4(6) . . . . ?
N1 C26 C31 C30 179.6(4) . . . . ?
O1 C19 C20 C21 -173.8(5) . . . . ?
O1 C19 C24 C23 172.8(5) . . . . ?
O1 C19 C24 C25 -4.6(7) . . . . ?
C2 C4 C5 C6 128.5(6) . . . . ?
C2 C4 C5 C17 -50.7(7) . . . 2_575 ?
Cl2 C35 C36 C37 174.5(4) . . . . ?
N2 C32 C33 C34 -167.3(5) . . . . ?
N2 C32 C33 C38 16.1(8) . . . . ?
C3 C4 C5 C6 -110.8(7) . . . . ?
C3 C4 C5 C17 69.9(7) . . . 2_575 ?
N3 C9 C10 C11 177.3(5) . . . . ?
N3 C9 C14 N4 -0.1(6) . . . . ?
N3 C9 C14 C13 -177.5(4) . . . . ?
C4 C5 C6 C7 177.8(5) . . . . ?
N4 C15 C16 C17 -161.9(4) . . . . ?
N4 C15 C16 C18 23.6(7) . . . . ?
C5 C6 C7 C8 177.3(5) . . . . ?
C5 C6 C7 C18 4.1(7) . . . 2_575 ?
C6 C7 C8 N3 165.3(4) . . . . ?
C8 N3 C9 C10 18.3(7) . . . . ?
C8 N3 C9 C14 -162.8(4) . . . . ?
C9 N3 C8 C7 175.8(4) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C10 C9 C14 N4 178.8(4) . . . . ?
C10 C9 C14 C13 1.4(7) . . . . ?
C10 C11 C12 C13 1.8(9) . . . . ?
C11 C12 C13 C14 -1.9(8) . . . . ?
C12 C13 C14 N4 -176.9(5) . . . . ?
C12 C13 C14 C9 0.3(7) . . . . ?
C14 N4 C15 C16 -173.4(4) . . . . ?
C14 C9 C10 C11 -1.6(8) . . . . ?
C15 N4 C14 C9 159.7(4) . . . . ?
C15 N4 C14 C13 -23.0(7) . . . . ?
C15 C16 C17 C5 -178.8(4) . . . 2_575 ?
C15 C16 C18 O3 -2.5(6) . . . . ?
C15 C16 C18 C7 177.4(4) . . . 2_575 ?
C17 C5 C6 C7 -2.9(7) 2_575 . . . ?
C17 C16 C18 O3 -177.0(4) . . . . ?
C17 C16 C18 C7 2.9(6) . . . 2_575 ?
C18 C7 C8 N3 -21.7(7) 2_575 . . . ?
C18 C16 C17 C5 -4.3(7) . . . 2_575 ?
C19 C20 C21 C22 -0.3(10) . . . . ?
C19 C24 C25 N1 -11.4(8) . . . . ?
C20 C19 C24 C23 -3.9(7) . . . . ?
C20 C19 C24 C25 178.7(5) . . . . ?
C20 C21 C22 Cl1 178.2(5) . . . . ?
C20 C21 C22 C23 -1.8(9) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C23 C24 C19 2.1(8) . . . . ?
C22 C23 C24 C25 179.7(5) . . . . ?
C23 C24 C25 N1 171.1(5) . . . . ?
C24 C19 C20 C21 3.1(8) . . . . ?
C25 N1 C26 C27 36.9(7) . . . . ?
C25 N1 C26 C31 -143.5(5) . . . . ?
C26 N1 C25 C24 -179.8(5) . . . . ?
C26 C27 C28 C29 -1.8(8) . . . . ?
C27 C26 C31 N2 179.1(4) . . . . ?
C27 C26 C31 C30 -0.9(7) . . . . ?
C27 C28 C29 C30 -0.5(9) . . . . ?
C28 C29 C30 C31 2.2(8) . . . . ?
C29 C30 C31 N2 178.5(5) . . . . ?
C29 C30 C31 C26 -1.5(8) . . . . ?
C31 N2 C32 C33 -174.8(4) . . . . ?
C31 C26 C27 C28 2.5(8) . . . . ?
C32 N2 C31 C26 154.8(4) . . . . ?
C32 N2 C31 C30 -25.2(7) . . . . ?
C32 C33 C34 C35 -176.0(5) . . . . ?
C32 C33 C38 O2 -8.8(7) . . . . ?
C32 C33 C38 C37 170.9(5) . . . . ?
C33 C34 C35 Cl2 -174.8(4) . . . . ?
C33 C34 C35 C36 4.8(8) . . . . ?
C34 C33 C38 O2 174.6(4) . . . . ?
C34 C33 C38 C37 -5.8(7) . . . . ?
C34 C35 C36 C37 -5.1(9) . . . . ?
C35 C36 C37 C38 -0.2(8) . . . . ?
C36 C37 C38 O2 -174.8(5) . . . . ?
C36 C37 C38 C33 5.6(8) . . . . ?
C38 C33 C34 C35 0.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_gf20191105b_0m_sq   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: Low angle reflections are probably missing due to the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# 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_gf20190429b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2041846'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H62 N4 O10 Tb2, 7[C2H4Cl2]'
_chemical_formula_sum            'C70 H90 Cl14 N4 O10 Tb2'
_chemical_formula_weight         1961.59
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5727(13)
_cell_length_b                   13.8912(16)
_cell_length_c                   22.363(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.0930(10)
_cell_angle_gamma                90
_cell_volume                     3539.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4808
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.821
_shelx_estimated_absorpt_T_min   0.748
_exptl_absorpt_coefficient_mu    2.574
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19798
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5693
_reflns_number_total             7762
_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.

A solvent mask was calculated and 694 electrons were 
found in a volume of 1343Å³ per unit cell. 
This is close to the presence of 7[C2H4Cl2] per Formula Unit 
which account for 700 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7762
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      0.999
_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)+(0.0575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1117
_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
 C1A-C2A \\sim C2A-C3A \\sim C3A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim O1 \\sim Tb1 \\sim C2 \\sim N2 \\sim O2 \\sim C3 \\sim O3
\\sim C4: within 3.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.5A
C3 \\sim C1A \\sim C1 \\sim C2A \\sim C2 \\sim C3A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
5.a Riding coordinates:
 C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C21(H21), C26(H26)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C19(H19A,H19B,H19C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C3A(H3AA,H3AB,
 H3AC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9720(7) 0.0644(8) 0.2832(3) 0.086(3) Uani 0.814(8) 1 d . U P A 1
H1A H 0.964801 0.127391 0.265214 0.129 Uiso 0.814(8) 1 calc R U P A 1
H1B H 1.012769 0.022835 0.259626 0.129 Uiso 0.814(8) 1 calc R U P A 1
H1C H 1.015265 0.068737 0.323880 0.129 Uiso 0.814(8) 1 calc R U P A 1
N1 N 0.3774(3) -0.0314(3) 0.10792(16) 0.0353(8) Uani 1 1 d . U . . .
O1 O 0.4710(3) 0.1777(2) 0.11818(14) 0.0438(8) Uani 1 1 d . U . . .
Tb1 Tb 0.39547(2) 0.09672(2) 0.02764(2) 0.03360(9) Uani 1 1 d . U . . .
C2 C 0.7878(8) 0.0806(8) 0.3273(4) 0.083(3) Uani 0.814(8) 1 d . U P A 1
H2A H 0.712797 0.052869 0.329820 0.125 Uiso 0.814(8) 1 calc R U P A 1
H2B H 0.777129 0.145478 0.312618 0.125 Uiso 0.814(8) 1 calc R U P A 1
H2C H 0.836054 0.080730 0.366903 0.125 Uiso 0.814(8) 1 calc R U P A 1
N2 N 0.2426(3) -0.0331(3) -0.00338(16) 0.0364(8) Uani 1 1 d . U . . .
O2 O 0.2350(3) 0.1499(2) 0.06861(15) 0.0443(8) Uani 1 1 d . U . . .
C3 C 0.8724(8) -0.0805(6) 0.3104(4) 0.083(3) Uani 0.814(8) 1 d . U P A 1
H3A H 0.927157 -0.076981 0.347878 0.125 Uiso 0.814(8) 1 calc R U P A 1
H3B H 0.905279 -0.118439 0.281655 0.125 Uiso 0.814(8) 1 calc R U P A 1
H3C H 0.800833 -0.109724 0.317495 0.125 Uiso 0.814(8) 1 calc R U P A 1
O3 O 0.2896(3) 0.1791(2) -0.05482(15) 0.0474(8) Uani 1 1 d . U . . .
C4 C 0.8462(5) 0.0224(5) 0.2847(2) 0.0550(14) Uani 1 1 d . U . . .
O4 O 0.5263(3) 0.2063(3) -0.00182(16) 0.0545(9) Uani 1 1 d . . . . .
C5 C 0.7683(4) 0.0161(4) 0.2211(2) 0.0405(11) Uani 1 1 d . . . . .
O5 O 0.5598(2) 0.0001(2) 0.05081(12) 0.0366(7) Uani 1 1 d . . . . .
C6 C 0.8103(4) 0.0430(4) 0.1692(2) 0.0421(11) Uani 1 1 d . . . . .
H6 H 0.885818 0.067963 0.173263 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6559(4) -0.0173(4) 0.2138(2) 0.0412(11) Uani 1 1 d . . . . .
H7 H 0.627511 -0.038364 0.248012 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5815(4) -0.0214(3) 0.15771(19) 0.0368(10) Uani 1 1 d . . . . .
C9 C 0.6285(4) 0.0036(3) 0.10477(19) 0.0352(10) Uani 1 1 d . . . . .
C10 C 0.4584(4) -0.0542(3) 0.1519(2) 0.0383(11) Uani 1 1 d . . . . .
H10 H 0.439034 -0.093881 0.182184 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2612(4) -0.0663(3) 0.1041(2) 0.0350(10) Uani 1 1 d . . . . .
C12 C 0.2116(5) -0.0945(4) 0.1542(2) 0.0483(13) Uani 1 1 d . . . . .
H12 H 0.257144 -0.093332 0.192894 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0964(5) -0.1238(4) 0.1469(3) 0.0586(15) Uani 1 1 d . . . . .
H13 H 0.065305 -0.143768 0.180489 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0256(5) -0.1238(4) 0.0891(3) 0.0524(14) Uani 1 1 d . . . . .
H14 H -0.052467 -0.142959 0.084464 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0725(4) -0.0952(3) 0.0392(2) 0.0440(12) Uani 1 1 d . . . . .
H15 H 0.025272 -0.094090 0.001026 0.053 Uiso 1 1 calc R U . . .
C16 C 0.1899(4) -0.0681(3) 0.0457(2) 0.0374(11) Uani 1 1 d . . . . .
C17 C 0.2056(4) -0.0634(4) -0.0580(2) 0.0422(11) Uani 1 1 d . . . . .
H17 H 0.143143 -0.106524 -0.063989 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2558(4) -0.0342(4) -0.1114(2) 0.0376(11) Uani 1 1 d . . . . .
C19 C 0.5174(6) 0.2168(5) 0.2226(3) 0.0732(18) Uani 1 1 d . . . . .
H19A H 0.588911 0.181706 0.222752 0.110 Uiso 1 1 calc R U . . .
H19B H 0.485290 0.200371 0.257993 0.110 Uiso 1 1 calc R U . . .
H19C H 0.533343 0.284638 0.222666 0.110 Uiso 1 1 calc R U . . .
C20 C 0.4304(5) 0.1912(4) 0.1664(2) 0.0472(12) Uani 1 1 d . . . . .
C21 C 0.3113(5) 0.1846(4) 0.1710(2) 0.0561(14) Uani 1 1 d . . . . .
H21 H 0.291125 0.194077 0.209062 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2230(5) 0.1651(4) 0.1235(2) 0.0494(13) Uani 1 1 d . . . . .
C23 C 0.0969(5) 0.1629(5) 0.1344(3) 0.0716(18) Uani 1 1 d . . . . .
H23A H 0.052719 0.212852 0.111033 0.107 Uiso 1 1 calc R U . . .
H23B H 0.095803 0.173026 0.176749 0.107 Uiso 1 1 calc R U . . .
H23C H 0.062577 0.101514 0.122215 0.107 Uiso 1 1 calc R U . . .
C24 C 0.6424(6) 0.2999(5) -0.0566(3) 0.079(2) Uani 1 1 d . . . . .
H24A H 0.648498 0.360831 -0.036046 0.119 Uiso 1 1 calc R U . . .
H24B H 0.645137 0.309597 -0.098788 0.119 Uiso 1 1 calc R U . . .
H24C H 0.706495 0.259310 -0.038807 0.119 Uiso 1 1 calc R U . . .
C25 C 0.5279(5) 0.2524(4) -0.0503(3) 0.0525(13) Uani 1 1 d . . . . .
C26 C 0.4322(5) 0.2634(4) -0.0975(3) 0.0599(15) Uani 1 1 d . . . . .
H26 H 0.444747 0.296840 -0.131778 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3210(5) 0.2286(4) -0.0973(2) 0.0514(13) Uani 1 1 d . . . . .
C28 C 0.2247(6) 0.2490(5) -0.1511(3) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.195959 0.189380 -0.169692 0.117 Uiso 1 1 calc R U . . .
H28B H 0.255642 0.287809 -0.180132 0.117 Uiso 1 1 calc R U . . .
H28C H 0.161714 0.282769 -0.137520 0.117 Uiso 1 1 calc R U . . .
C3A C 0.783(3) -0.006(3) 0.3395(15) 0.083(7) Uani 0.186(8) 1 d D U P A 2
H3AA H 0.836500 0.001374 0.377086 0.125 Uiso 0.186(8) 1 calc R U P A 2
H3AB H 0.757853 -0.072271 0.335084 0.125 Uiso 0.186(8) 1 calc R U P A 2
H3AC H 0.715824 0.034383 0.339429 0.125 Uiso 0.186(8) 1 calc R U P A 2
C2A C 0.895(3) 0.131(3) 0.2964(16) 0.092(7) Uani 0.186(8) 1 d D U P A 2
H2AA H 0.844758 0.161519 0.320754 0.138 Uiso 0.186(8) 1 d R U P A 2
H2AB H 0.973318 0.127469 0.319084 0.138 Uiso 0.186(8) 1 d R U P A 2
H2AC H 0.894988 0.168149 0.260174 0.138 Uiso 0.186(8) 1 d R U P A 2
C1A C 0.962(3) -0.045(3) 0.2893(17) 0.094(7) Uani 0.186(8) 1 d D U P A 2
H1AA H 0.959649 -0.104104 0.311408 0.141 Uiso 0.186(8) 1 d R U P A 2
H1AB H 1.025749 -0.005954 0.309418 0.141 Uiso 0.186(8) 1 d R U P A 2
H1AC H 0.974679 -0.059494 0.248818 0.141 Uiso 0.186(8) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.575(9) . ?
N1 Tb1 2.562(4) . ?
N1 C10 1.275(5) . ?
N1 C11 1.418(5) . ?
O1 Tb1 2.347(3) . ?
O1 C20 1.263(5) . ?
Tb1 Tb1 3.9560(5) 3_655 ?
Tb1 N2 2.537(4) . ?
Tb1 O2 2.331(3) . ?
Tb1 O3 2.328(3) . ?
Tb1 O4 2.323(3) . ?
Tb1 O5 2.340(3) 3_655 ?
Tb1 O5 2.311(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.498(10) . ?
N2 C16 1.431(5) . ?
N2 C17 1.292(6) . ?
O2 C22 1.278(6) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.550(9) . ?
O3 C27 1.275(6) . ?
C4 C5 1.547(6) . ?
C4 C3A 1.58(3) . ?
C4 C2A 1.62(4) . ?
C4 C1A 1.63(4) . ?
O4 C25 1.263(6) . ?
C5 C6 1.385(6) . ?
C5 C7 1.364(6) . ?
O5 C9 1.324(5) . ?
C6 H6 0.9300 . ?
C6 C18 1.387(6) 3_655 ?
C7 H7 0.9300 . ?
C7 C8 1.393(6) . ?
C8 C9 1.430(6) . ?
C8 C10 1.479(6) . ?
C9 C18 1.388(6) 3_655 ?
C10 H10 0.9300 . ?
C11 C12 1.402(6) . ?
C11 C16 1.417(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.404(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.394(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.474(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.508(7) . ?
C20 C21 1.404(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.366(7) . ?
C22 C23 1.521(7) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.508(7) . ?
C25 C26 1.397(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(8) . ?
C27 C28 1.516(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C2A H2AA 0.9598 . ?
C2A H2AB 0.9602 . ?
C2A H2AC 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9604 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C10 N1 Tb1 125.1(3) . . ?
C10 N1 C11 121.5(4) . . ?
C11 N1 Tb1 112.9(3) . . ?
C20 O1 Tb1 132.0(3) . . ?
N1 Tb1 Tb1 82.93(8) . 3_655 ?
O1 Tb1 N1 78.01(11) . . ?
O1 Tb1 Tb1 116.08(8) . 3_655 ?
O1 Tb1 N2 135.49(11) . . ?
N2 Tb1 N1 63.84(11) . . ?
N2 Tb1 Tb1 82.37(8) . 3_655 ?
O2 Tb1 N1 77.05(12) . . ?
O2 Tb1 O1 73.19(11) . . ?
O2 Tb1 Tb1 155.69(9) . 3_655 ?
O2 Tb1 N2 76.52(12) . . ?
O2 Tb1 O5 140.65(11) . 3_655 ?
O3 Tb1 N1 143.13(12) . . ?
O3 Tb1 O1 120.82(13) . . ?
O3 Tb1 Tb1 110.62(8) . 3_655 ?
O3 Tb1 N2 83.55(12) . . ?
O3 Tb1 O2 79.08(11) . . ?
O3 Tb1 O5 81.00(11) . 3_655 ?
O4 Tb1 N1 142.31(12) . . ?
O4 Tb1 O1 76.56(12) . . ?
O4 Tb1 Tb1 83.79(10) . 3_655 ?
O4 Tb1 N2 147.86(12) . . ?
O4 Tb1 O2 120.52(13) . . ?
O4 Tb1 O3 74.46(12) . . ?
O4 Tb1 O5 85.61(12) . 3_655 ?
O5 Tb1 N1 100.50(11) 3_655 . ?
O5 Tb1 N1 66.72(11) . . ?
O5 Tb1 O1 85.27(11) . . ?
O5 Tb1 O1 145.55(11) 3_655 . ?
O5 Tb1 Tb1 31.94(7) . 3_655 ?
O5 Tb1 Tb1 31.50(7) 3_655 3_655 ?
O5 Tb1 N2 98.96(12) . . ?
O5 Tb1 N2 67.76(11) 3_655 . ?
O5 Tb1 O2 141.00(11) . . ?
O5 Tb1 O3 139.58(11) . . ?
O5 Tb1 O4 83.82(12) . . ?
O5 Tb1 O5 63.44(11) . 3_655 ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
C16 N2 Tb1 113.7(3) . . ?
C17 N2 Tb1 126.1(3) . . ?
C17 N2 C16 120.0(4) . . ?
C22 O2 Tb1 131.2(3) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C27 O3 Tb1 132.5(3) . . ?
C2 C4 C1 109.6(6) . . ?
C2 C4 C3 110.0(6) . . ?
C2 C4 C5 111.2(5) . . ?
C3 C4 C1 103.2(6) . . ?
C5 C4 C1 113.2(5) . . ?
C5 C4 C3 109.4(5) . . ?
C5 C4 C3A 115.0(14) . . ?
C5 C4 C2A 109.4(13) . . ?
C5 C4 C1A 111.5(14) . . ?
C3A C4 C2A 107.8(17) . . ?
C3A C4 C1A 107.1(17) . . ?
C2A C4 C1A 105.5(15) . . ?
C25 O4 Tb1 133.2(3) . . ?
C6 C5 C4 121.5(4) . . ?
C7 C5 C4 121.2(4) . . ?
C7 C5 C6 117.4(4) . . ?
Tb1 O5 Tb1 116.56(11) . 3_655 ?
C9 O5 Tb1 121.5(3) . . ?
C9 O5 Tb1 121.9(3) . 3_655 ?
C5 C6 H6 118.7 . . ?
C5 C6 C18 122.7(4) . 3_655 ?
C18 C6 H6 118.7 3_655 . ?
C5 C7 H7 118.4 . . ?
C5 C7 C8 123.1(4) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 C9 118.1(4) . . ?
C7 C8 C10 121.6(4) . . ?
C9 C8 C10 120.2(4) . . ?
O5 C9 C8 119.4(4) . . ?
O5 C9 C18 121.5(4) . 3_655 ?
C18 C9 C8 119.1(4) 3_655 . ?
N1 C10 C8 123.9(4) . . ?
N1 C10 H10 118.1 . . ?
C8 C10 H10 118.1 . . ?
C12 C11 N1 124.3(4) . . ?
C12 C11 C16 118.6(4) . . ?
C16 C11 N1 117.0(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 N2 116.4(4) . . ?
C15 C16 N2 123.4(4) . . ?
C15 C16 C11 120.0(4) . . ?
N2 C17 H17 117.8 . . ?
N2 C17 C18 124.3(4) . . ?
C18 C17 H17 117.8 . . ?
C6 C18 C9 119.4(4) 3_655 3_655 ?
C6 C18 C17 120.0(4) 3_655 . ?
C9 C18 C17 120.5(4) 3_655 . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O1 C20 C19 116.9(5) . . ?
O1 C20 C21 124.8(5) . . ?
C21 C20 C19 118.3(5) . . ?
C20 C21 H21 117.8 . . ?
C22 C21 C20 124.5(5) . . ?
C22 C21 H21 117.8 . . ?
O2 C22 C21 126.0(5) . . ?
O2 C22 C23 114.7(5) . . ?
C21 C22 C23 119.2(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
O4 C25 C24 116.5(5) . . ?
O4 C25 C26 125.1(5) . . ?
C26 C25 C24 118.4(5) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 C25 125.3(5) . . ?
C27 C26 H26 117.4 . . ?
O3 C27 C26 125.5(5) . . ?
O3 C27 C28 115.2(5) . . ?
C26 C27 C28 119.3(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C3A H3AA 109.5 . . ?
C4 C3A H3AB 109.5 . . ?
C4 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C4 C2A H2AA 105.9 . . ?
C4 C2A H2AB 107.8 . . ?
C4 C2A H2AC 114.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C4 C1A H1AA 114.9 . . ?
C4 C1A H1AB 104.8 . . ?
C4 C1A H1AC 108.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C4 C5 C6 1.7(8) . . . . ?
C1 C4 C5 C7 -179.0(6) . . . . ?
N1 C11 C12 C13 177.3(5) . . . . ?
N1 C11 C16 N2 -0.8(6) . . . . ?
N1 C11 C16 C15 -175.6(4) . . . . ?
O1 C20 C21 C22 -1.9(9) . . . . ?
Tb1 N1 C10 C8 -10.3(7) . . . . ?
Tb1 N1 C11 C12 -146.0(4) . . . . ?
Tb1 N1 C11 C16 31.0(5) . . . . ?
Tb1 O1 C20 C19 159.8(4) . . . . ?
Tb1 O1 C20 C21 -20.5(8) . . . . ?
Tb1 N2 C16 C11 -30.3(5) . . . . ?
Tb1 N2 C16 C15 144.3(4) . . . . ?
Tb1 N2 C17 C18 6.8(7) . . . . ?
Tb1 O2 C22 C21 23.5(8) . . . . ?
Tb1 O2 C22 C23 -158.0(4) . . . . ?
Tb1 O3 C27 C26 -15.0(8) . . . . ?
Tb1 O3 C27 C28 165.0(4) . . . . ?
Tb1 O4 C25 C24 -166.4(4) . . . . ?
Tb1 O4 C25 C26 14.4(9) . . . . ?
Tb1 O5 C9 C8 -121.7(4) 3_655 . . . ?
Tb1 O5 C9 C8 62.1(5) . . . . ?
Tb1 O5 C9 C18 60.7(5) 3_655 . . 3_655 ?
Tb1 O5 C9 C18 -115.6(4) . . . 3_655 ?
C2 C4 C5 C6 125.5(7) . . . . ?
C2 C4 C5 C7 -55.2(8) . . . . ?
N2 C17 C18 C6 -158.4(5) . . . 3_655 ?
N2 C17 C18 C9 25.7(7) . . . 3_655 ?
C3 C4 C5 C6 -112.7(6) . . . . ?
C3 C4 C5 C7 66.5(7) . . . . ?
C4 C5 C6 C18 177.2(5) . . . 3_655 ?
C4 C5 C7 C8 177.9(5) . . . . ?
O4 C25 C26 C27 2.5(10) . . . . ?
C5 C7 C8 C9 5.0(7) . . . . ?
C5 C7 C8 C10 -177.4(5) . . . . ?
C6 C5 C7 C8 -2.8(8) . . . . ?
C7 C5 C6 C18 -2.1(8) . . . 3_655 ?
C7 C8 C9 O5 179.8(4) . . . . ?
C7 C8 C9 C18 -2.4(7) . . . 3_655 ?
C7 C8 C10 N1 156.4(5) . . . . ?
C9 C8 C10 N1 -26.1(7) . . . . ?
C10 N1 C11 C12 25.9(7) . . . . ?
C10 N1 C11 C16 -157.2(5) . . . . ?
C10 C8 C9 O5 2.2(7) . . . . ?
C10 C8 C9 C18 180.0(4) . . . 3_655 ?
C11 N1 C10 C8 178.9(4) . . . . ?
C11 C12 C13 C14 -1.5(9) . . . . ?
C12 C11 C16 N2 176.3(4) . . . . ?
C12 C11 C16 C15 1.6(7) . . . . ?
C12 C13 C14 C15 0.8(9) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 N2 -176.7(5) . . . . ?
C14 C15 C16 C11 -2.3(8) . . . . ?
C16 N2 C17 C18 -178.2(4) . . . . ?
C16 C11 C12 C13 0.3(8) . . . . ?
C17 N2 C16 C11 154.1(5) . . . . ?
C17 N2 C16 C15 -31.4(7) . . . . ?
C19 C20 C21 C22 177.8(6) . . . . ?
C20 C21 C22 O2 0.3(10) . . . . ?
C20 C21 C22 C23 -178.1(6) . . . . ?
C24 C25 C26 C27 -176.7(6) . . . . ?
C25 C26 C27 O3 -2.1(10) . . . . ?
C25 C26 C27 C28 178.0(6) . . . . ?
C3A C4 C5 C6 177.2(17) . . . . ?
C3A C4 C5 C7 -3.5(18) . . . . ?
C2A C4 C5 C6 55.7(17) . . . . ?
C2A C4 C5 C7 -125.0(17) . . . . ?
C1A C4 C5 C6 -60.6(17) . . . . ?
C1A C4 C5 C7 118.7(17) . . . . ?

_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_gf20191128b_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2041849'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_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         'C76 H58 Cl4 N8 O6 Tb2, 3[C2H4Cl2]'
_chemical_formula_sum            'C82 H70 Cl10 N8 O6 Tb2'
_chemical_formula_weight         1935.80
_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'
Cl Cl 0.1484 0.1585 '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                   11.7936(9)
_cell_length_b                   11.8409(9)
_cell_length_c                   14.1346(10)
_cell_angle_alpha                68.8760(10)
_cell_angle_beta                 87.5280(10)
_cell_angle_gamma                85.8270(10)
_cell_volume                     1836.0(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6727
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.767
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_correction_T_min  0.7716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10456
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.978
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.979
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6662
_reflns_number_total             7361
_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.

A solvent mask was calculated and 166 electrons were 
found in a volume of 315Å³ per unit cell. 
This is close to the presence of 3[C2H4Cl2] per Formula Unit 
which account for 150 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.4021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0882
_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.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C18(H18),
 C20(H20), C21(H21), C23(H23), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C34(H34), C36(H36), C37(H37)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6917(5) -0.0601(7) -0.0044(4) 0.0727(17) Uani 1 1 d . . . . .
H1A H 0.681043 -0.142432 0.038899 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.732019 -0.059354 -0.065101 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.618914 -0.016979 -0.021878 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.8744(5) -0.0758(8) 0.0753(5) 0.085(2) Uani 1 1 d . . . . .
H2A H 0.926162 -0.036079 0.101753 0.127 Uiso 1 1 calc GR . . . .
H2B H 0.906324 -0.084543 0.014548 0.127 Uiso 1 1 calc GR . . . .
H2C H 0.861438 -0.154427 0.124829 0.127 Uiso 1 1 calc GR . . . .
C3 C 0.7839(8) 0.1292(7) -0.0156(5) 0.102(3) Uani 1 1 d . . . . .
H3A H 0.713578 0.174222 -0.040281 0.153 Uiso 1 1 calc GR . . . .
H3B H 0.831820 0.127840 -0.071893 0.153 Uiso 1 1 calc GR . . . .
H3C H 0.821536 0.166966 0.023084 0.153 Uiso 1 1 calc GR . . . .
C4 C 0.7602(4) 0.0011(5) 0.0510(3) 0.0512(12) Uani 1 1 d . . . . .
C5 C 0.7009(3) 0.0012(4) 0.1498(3) 0.0378(9) Uani 1 1 d . . . . .
C6 C 0.5881(3) -0.0252(4) 0.1727(3) 0.0361(9) Uani 1 1 d . . . . .
H6 H 0.547519 -0.046029 0.127103 0.043 Uiso 1 1 calc R . . . .
C7 C 0.5326(3) -0.0220(3) 0.2609(3) 0.0298(8) Uani 1 1 d . . . . .
C8 C 0.4158(3) -0.0574(3) 0.2825(3) 0.0310(8) Uani 1 1 d . . . . .
H8 H 0.387811 -0.099927 0.245535 0.037 Uiso 1 1 calc R . . . .
C9 C 0.2371(3) -0.0802(4) 0.3690(3) 0.0331(8) Uani 1 1 d . . . . .
C10 C 0.1786(4) -0.1211(5) 0.3049(3) 0.0502(12) Uani 1 1 d . . . . .
H10 H 0.213501 -0.122465 0.244996 0.060 Uiso 1 1 calc R . . . .
C11 C 0.0710(4) -0.1593(5) 0.3286(4) 0.0549(13) Uani 1 1 d . . . . .
H11 H 0.033707 -0.186577 0.285048 0.066 Uiso 1 1 calc R . . . .
C12 C 0.0172(4) -0.1576(4) 0.4164(3) 0.0461(11) Uani 1 1 d . . . . .
H12 H -0.056676 -0.182248 0.431162 0.055 Uiso 1 1 calc R . . . .
C13 C 0.0729(3) -0.1193(4) 0.4832(3) 0.0377(9) Uani 1 1 d . . . . .
H13 H 0.036953 -0.120324 0.543341 0.045 Uiso 1 1 calc R . . . .
C14 C 0.1831(3) -0.0792(3) 0.4602(3) 0.0294(8) Uani 1 1 d . . . . .
C15 C 0.2211(3) -0.0605(3) 0.6168(3) 0.0299(8) Uani 1 1 d . . . . .
H15 H 0.156662 -0.102986 0.642756 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2885(3) -0.0270(3) 0.6868(3) 0.0303(8) Uani 1 1 d . . . . .
C17 C 0.4041(3) -0.0050(3) 0.6671(3) 0.0269(7) Uani 1 1 d . . . . .
C18 C 0.2396(3) -0.0291(4) 0.7789(3) 0.0340(8) Uani 1 1 d . . . . .
H18 H 0.164555 -0.049790 0.793434 0.041 Uiso 1 1 calc R . . . .
C19 C 0.1887(3) 0.2264(3) 0.2422(3) 0.0328(8) Uani 1 1 d . . . . .
C20 C 0.0765(4) 0.2101(5) 0.2203(4) 0.0521(12) Uani 1 1 d . . . . .
H20 H 0.029293 0.166123 0.273175 0.062 Uiso 1 1 calc R . . . .
C21 C 0.0349(4) 0.2572(5) 0.1236(4) 0.0520(12) Uani 1 1 d . . . . .
H21 H -0.039571 0.245447 0.111886 0.062 Uiso 1 1 calc R . . . .
C22 C 0.1043(4) 0.3223(4) 0.0435(3) 0.0453(10) Uani 1 1 d . . . . .
C23 C 0.2146(4) 0.3373(4) 0.0597(3) 0.0431(10) Uani 1 1 d . . . . .
H23 H 0.260482 0.380622 0.005469 0.052 Uiso 1 1 calc R . . . .
C24 C 0.2595(3) 0.2876(4) 0.1583(3) 0.0347(8) Uani 1 1 d . . . . .
C25 C 0.3758(4) 0.3092(4) 0.1686(3) 0.0382(9) Uani 1 1 d . . . . .
H25 H 0.410439 0.363902 0.111917 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5515(3) 0.2959(3) 0.2412(3) 0.0363(9) Uani 1 1 d . . . . .
C27 C 0.6191(4) 0.3184(4) 0.1535(4) 0.0446(10) Uani 1 1 d . . . . .
H27 H 0.590643 0.308730 0.096719 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7286(4) 0.3551(4) 0.1510(4) 0.0538(12) Uani 1 1 d . . . . .
H28 H 0.772908 0.371965 0.091994 0.065 Uiso 1 1 calc R . . . .
C29 C 0.7721(4) 0.3668(4) 0.2367(4) 0.0545(12) Uani 1 1 d . . . . .
H29 H 0.845285 0.391941 0.234872 0.065 Uiso 1 1 calc R . . . .
C30 C 0.7072(4) 0.3412(4) 0.3240(4) 0.0466(11) Uani 1 1 d . . . . .
H30 H 0.737716 0.347330 0.381406 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5957(3) 0.3061(4) 0.3278(3) 0.0372(9) Uani 1 1 d . . . . .
C32 C 0.5347(4) 0.3279(4) 0.4811(3) 0.0415(10) Uani 1 1 d . . . . .
H32 H 0.598099 0.372983 0.473241 0.050 Uiso 1 1 calc R . . . .
C33 C 0.4606(4) 0.3188(4) 0.5669(3) 0.0401(9) Uani 1 1 d . . . . .
C34 C 0.5015(4) 0.3555(4) 0.6432(4) 0.0497(11) Uani 1 1 d . . . . .
H34 H 0.575661 0.379034 0.638944 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4327(5) 0.3566(4) 0.7234(4) 0.0534(12) Uani 1 1 d . . . . .
C36 C 0.3189(5) 0.3287(4) 0.7291(4) 0.0553(12) Uani 1 1 d . . . . .
H36 H 0.271879 0.333924 0.782052 0.066 Uiso 1 1 calc R . . . .
C37 C 0.2778(4) 0.2936(4) 0.6558(4) 0.0468(10) Uani 1 1 d . . . . .
H37 H 0.201331 0.278086 0.658350 0.056 Uiso 1 1 calc R . . . .
C38 C 0.3481(4) 0.2798(4) 0.5756(3) 0.0377(9) Uani 1 1 d . . . . .
Cl1 Cl 0.48783(16) 0.38981(16) 0.82324(13) 0.0812(5) Uani 1 1 d . . . . .
Cl2 Cl 0.04813(13) 0.38493(15) -0.07779(10) 0.0724(4) Uani 1 1 d . . . . .
N1 N 0.5216(3) 0.2795(3) 0.4141(3) 0.0351(7) Uani 1 1 d . . . . .
N2 N 0.4374(3) 0.2607(3) 0.2483(2) 0.0336(7) Uani 1 1 d . . . . .
N3 N 0.3483(3) -0.0353(3) 0.3481(2) 0.0308(7) Uani 1 1 d . . . . .
N4 N 0.2454(2) -0.0350(3) 0.5222(2) 0.0273(6) Uani 1 1 d . . . . .
O1 O 0.3074(2) 0.2362(3) 0.5124(2) 0.0379(6) Uani 1 1 d . . . . .
O2 O 0.2216(2) 0.1888(3) 0.3354(2) 0.0376(6) Uani 1 1 d . . . . .
O3 O 0.4540(2) -0.0069(2) 0.58222(17) 0.0277(5) Uani 1 1 d . . . . .
Tb1 Tb 0.38043(2) 0.12290(2) 0.42457(2) 0.02555(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.530(7) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C4 1.547(8) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.508(8) . ?
C4 C5 1.535(5) . ?
C5 C6 1.387(6) . ?
C5 C18 1.397(6) 2_656 ?
C6 H6 0.9300 . ?
C6 C7 1.394(5) . ?
C7 C8 1.456(5) . ?
C7 C17 1.425(5) 2_656 ?
C8 H8 0.9300 . ?
C8 N3 1.282(5) . ?
C9 C10 1.397(5) . ?
C9 C14 1.416(5) . ?
C9 N3 1.430(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.401(5) . ?
C14 N4 1.423(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.470(5) . ?
C15 N4 1.284(5) . ?
C16 C17 1.404(5) . ?
C16 C18 1.394(5) . ?
C17 O3 1.321(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(6) . ?
C19 C24 1.418(5) . ?
C19 O2 1.296(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(7) . ?
C22 C23 1.366(6) . ?
C22 Cl2 1.743(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(5) . ?
C24 C25 1.437(6) . ?
C25 H25 0.9300 . ?
C25 N2 1.293(5) . ?
C26 C27 1.397(6) . ?
C26 C31 1.399(6) . ?
C26 N2 1.425(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.391(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.371(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.401(6) . ?
C31 N1 1.423(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.441(6) . ?
C32 N1 1.290(5) . ?
C33 C34 1.414(6) . ?
C33 C38 1.421(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(7) . ?
C35 C36 1.397(8) . ?
C35 Cl1 1.757(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.365(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.425(6) . ?
C38 O1 1.304(5) . ?
N1 Tb1 2.542(3) . ?
N2 Tb1 2.531(3) . ?
N3 Tb1 2.533(3) . ?
N4 Tb1 2.514(3) . ?
O1 Tb1 2.242(3) . ?
O2 Tb1 2.234(3) . ?
O3 Tb1 2.363(2) . ?
O3 Tb1 2.323(2) 2_656 ?
Tb1 Tb1 3.9778(4) 2_656 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 104.9(5) . . ?
C1 C4 C5 112.1(4) . . ?
C3 C4 C1 111.7(5) . . ?
C3 C4 C2 108.8(5) . . ?
C3 C4 C5 109.6(4) . . ?
C5 C4 C2 109.7(4) . . ?
C6 C5 C4 122.8(4) . . ?
C6 C5 C18 117.0(3) . 2_656 ?
C18 C5 C4 120.2(4) 2_656 . ?
C5 C6 H6 118.4 . . ?
C5 C6 C7 123.2(4) . . ?
C7 C6 H6 118.4 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 C17 118.5(3) . 2_656 ?
C17 C7 C8 121.2(3) 2_656 . ?
C7 C8 H8 117.1 . . ?
N3 C8 C7 125.8(3) . . ?
N3 C8 H8 117.1 . . ?
C10 C9 C14 118.9(4) . . ?
C10 C9 N3 124.6(4) . . ?
C14 C9 N3 116.6(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 N4 116.8(3) . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 N4 124.2(3) . . ?
C16 C15 H15 117.8 . . ?
N4 C15 H15 117.8 . . ?
N4 C15 C16 124.4(3) . . ?
C17 C16 C15 121.2(3) . . ?
C18 C16 C15 119.2(3) . . ?
C18 C16 C17 119.3(3) . . ?
C16 C17 C7 119.3(3) . 2_656 ?
O3 C17 C7 119.8(3) . 2_656 ?
O3 C17 C16 120.8(3) . . ?
C5 C18 H18 118.8 2_656 . ?
C16 C18 C5 122.5(4) . 2_656 ?
C16 C18 H18 118.8 . . ?
C20 C19 C24 116.7(4) . . ?
O2 C19 C20 120.1(4) . . ?
O2 C19 C24 123.2(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 C19 122.2(4) . . ?
C21 C20 H20 118.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 Cl2 118.9(3) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 Cl2 120.6(4) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C25 123.0(3) . . ?
C23 C24 C19 120.2(4) . . ?
C23 C24 C25 116.7(4) . . ?
C24 C25 H25 116.5 . . ?
N2 C25 C24 127.0(4) . . ?
N2 C25 H25 116.5 . . ?
C27 C26 C31 119.9(4) . . ?
C27 C26 N2 123.1(4) . . ?
C31 C26 N2 117.0(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 119.9(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(5) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 C30 118.9(4) . . ?
C26 C31 N1 116.1(3) . . ?
C30 C31 N1 125.0(4) . . ?
C33 C32 H32 116.9 . . ?
N1 C32 H32 116.9 . . ?
N1 C32 C33 126.3(4) . . ?
C34 C33 C32 117.5(4) . . ?
C34 C33 C38 119.4(4) . . ?
C38 C33 C32 123.1(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 Cl1 120.0(4) . . ?
C36 C35 Cl1 118.7(4) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(5) . . ?
C37 C36 H36 120.5 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.2(5) . . ?
C38 C37 H37 118.9 . . ?
C33 C38 C37 117.2(4) . . ?
O1 C38 C33 122.8(4) . . ?
O1 C38 C37 120.0(4) . . ?
C31 N1 Tb1 113.6(2) . . ?
C32 N1 C31 120.0(3) . . ?
C32 N1 Tb1 126.3(3) . . ?
C25 N2 C26 117.2(3) . . ?
C25 N2 Tb1 129.1(3) . . ?
C26 N2 Tb1 113.4(2) . . ?
C8 N3 C9 122.0(3) . . ?
C8 N3 Tb1 123.6(3) . . ?
C9 N3 Tb1 113.3(2) . . ?
C14 N4 Tb1 113.8(2) . . ?
C15 N4 C14 121.9(3) . . ?
C15 N4 Tb1 123.5(2) . . ?
C38 O1 Tb1 134.8(3) . . ?
C19 O2 Tb1 139.7(2) . . ?
C17 O3 Tb1 119.5(2) . . ?
C17 O3 Tb1 124.2(2) . 2_656 ?
Tb1 O3 Tb1 116.16(10) 2_656 . ?
N1 Tb1 Tb1 85.89(7) . 2_656 ?
N2 Tb1 N1 63.54(11) . . ?
N2 Tb1 N3 87.32(10) . . ?
N2 Tb1 Tb1 115.58(7) . 2_656 ?
N3 Tb1 N1 139.83(11) . . ?
N3 Tb1 Tb1 82.58(7) . 2_656 ?
N4 Tb1 N1 151.79(10) . . ?
N4 Tb1 N2 143.87(10) . . ?
N4 Tb1 N3 64.62(10) . . ?
N4 Tb1 Tb1 84.36(7) . 2_656 ?
O1 Tb1 N1 71.88(11) . . ?
O1 Tb1 N2 109.19(11) . . ?
O1 Tb1 N3 147.51(10) . . ?
O1 Tb1 N4 87.63(10) . . ?
O1 Tb1 O3 138.82(9) . 2_656 ?
O1 Tb1 O3 84.68(9) . . ?
O1 Tb1 Tb1 112.61(7) . 2_656 ?
O2 Tb1 N1 117.32(10) . . ?
O2 Tb1 N2 72.58(10) . . ?
O2 Tb1 N3 74.63(10) . . ?
O2 Tb1 N4 78.05(10) . . ?
O2 Tb1 O1 83.71(10) . . ?
O2 Tb1 O3 144.11(9) . . ?
O2 Tb1 O3 137.28(9) . 2_656 ?
O2 Tb1 Tb1 155.56(8) . 2_656 ?
O3 Tb1 N1 82.17(10) 2_656 . ?
O3 Tb1 N1 90.77(9) . . ?
O3 Tb1 N2 85.71(9) 2_656 . ?
O3 Tb1 N2 143.16(9) . . ?
O3 Tb1 N3 67.87(9) 2_656 . ?
O3 Tb1 N3 98.80(9) . . ?
O3 Tb1 N4 102.64(9) 2_656 . ?
O3 Tb1 N4 67.63(9) . . ?
O3 Tb1 O3 63.84(10) 2_656 . ?
O3 Tb1 Tb1 32.22(6) 2_656 2_656 ?
O3 Tb1 Tb1 31.62(6) . 2_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C4 C5 C6 -13.9(7) . . . . ?
C1 C4 C5 C18 166.3(5) . . . 2_656 ?
C2 C4 C5 C6 -130.0(5) . . . . ?
C2 C4 C5 C18 50.3(6) . . . 2_656 ?
C3 C4 C5 C6 110.6(6) . . . . ?
C3 C4 C5 C18 -69.1(6) . . . 2_656 ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 C8 -176.5(4) . . . . ?
C5 C6 C7 C17 -2.6(6) . . . 2_656 ?
C6 C7 C8 N3 -164.6(4) . . . . ?
C7 C8 N3 C9 -176.0(3) . . . . ?
C7 C8 N3 Tb1 17.0(5) . . . . ?
C7 C17 O3 Tb1 -121.8(3) 2_656 . . . ?
C7 C17 O3 Tb1 54.3(4) 2_656 . . 2_656 ?
C9 C10 C11 C12 0.3(8) . . . . ?
C9 C14 N4 C15 -160.0(4) . . . . ?
C9 C14 N4 Tb1 30.0(4) . . . . ?
C10 C9 C14 C13 0.1(6) . . . . ?
C10 C9 C14 N4 -179.0(4) . . . . ?
C10 C9 N3 C8 -18.7(6) . . . . ?
C10 C9 N3 Tb1 149.6(4) . . . . ?
C10 C11 C12 C13 -1.3(8) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C13 C14 C9 -1.0(6) . . . . ?
C12 C13 C14 N4 178.0(4) . . . . ?
C13 C14 N4 C15 21.0(6) . . . . ?
C13 C14 N4 Tb1 -149.0(3) . . . . ?
C14 C9 C10 C11 0.3(7) . . . . ?
C14 C9 N3 C8 163.1(4) . . . . ?
C14 C9 N3 Tb1 -28.6(4) . . . . ?
C15 C16 C17 C7 -177.3(3) . . . 2_656 ?
C15 C16 C17 O3 3.9(5) . . . . ?
C15 C16 C18 C5 178.5(4) . . . 2_656 ?
C16 C15 N4 C14 174.1(3) . . . . ?
C16 C15 N4 Tb1 -16.9(5) . . . . ?
C16 C17 O3 Tb1 -126.9(3) . . . 2_656 ?
C16 C17 O3 Tb1 57.0(4) . . . . ?
C17 C7 C8 N3 21.5(6) 2_656 . . . ?
C17 C16 C18 C5 4.8(6) . . . 2_656 ?
C18 C5 C6 C7 1.6(6) 2_656 . . . ?
C18 C16 C17 C7 -3.7(5) . . . 2_656 ?
C18 C16 C17 O3 177.5(3) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C19 C24 C25 N2 12.8(7) . . . . ?
C20 C19 C24 C23 4.9(6) . . . . ?
C20 C19 C24 C25 -179.1(4) . . . . ?
C20 C19 O2 Tb1 151.9(4) . . . . ?
C20 C21 C22 C23 1.6(8) . . . . ?
C20 C21 C22 Cl2 -178.1(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C19 -3.0(6) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
C23 C24 C25 N2 -171.1(4) . . . . ?
C24 C19 C20 C21 -3.8(7) . . . . ?
C24 C19 O2 Tb1 -29.9(6) . . . . ?
C24 C25 N2 C26 -180.0(4) . . . . ?
C24 C25 N2 Tb1 -6.0(6) . . . . ?
C26 C27 C28 C29 1.5(7) . . . . ?
C26 C31 N1 C32 -153.7(4) . . . . ?
C26 C31 N1 Tb1 30.6(4) . . . . ?
C27 C26 C31 C30 1.3(6) . . . . ?
C27 C26 C31 N1 -179.0(4) . . . . ?
C27 C26 N2 C25 -36.9(6) . . . . ?
C27 C26 N2 Tb1 148.2(3) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 -1.6(7) . . . . ?
C29 C30 C31 C26 0.7(7) . . . . ?
C29 C30 C31 N1 -179.0(4) . . . . ?
C30 C31 N1 C32 26.1(6) . . . . ?
C30 C31 N1 Tb1 -149.7(3) . . . . ?
C31 C26 C27 C28 -2.4(6) . . . . ?
C31 C26 N2 C25 144.0(4) . . . . ?
C31 C26 N2 Tb1 -31.0(4) . . . . ?
C32 C33 C34 C35 175.7(4) . . . . ?
C32 C33 C38 C37 -170.1(4) . . . . ?
C32 C33 C38 O1 8.0(6) . . . . ?
C33 C32 N1 C31 173.9(4) . . . . ?
C33 C32 N1 Tb1 -11.0(6) . . . . ?
C33 C34 C35 C36 -3.8(7) . . . . ?
C33 C34 C35 Cl1 174.5(3) . . . . ?
C33 C38 O1 Tb1 34.4(6) . . . . ?
C34 C33 C38 C37 7.2(6) . . . . ?
C34 C33 C38 O1 -174.8(4) . . . . ?
C34 C35 C36 C37 3.4(7) . . . . ?
C35 C36 C37 C38 2.5(7) . . . . ?
C36 C37 C38 C33 -7.7(7) . . . . ?
C36 C37 C38 O1 174.2(4) . . . . ?
C37 C38 O1 Tb1 -147.6(3) . . . . ?
C38 C33 C34 C35 -1.7(7) . . . . ?
Cl1 C35 C36 C37 -174.9(4) . . . . ?
Cl2 C22 C23 C24 179.3(3) . . . . ?
N1 C32 C33 C34 166.7(4) . . . . ?
N1 C32 C33 C38 -16.0(7) . . . . ?
N2 C26 C27 C28 178.5(4) . . . . ?
N2 C26 C31 C30 -179.6(4) . . . . ?
N2 C26 C31 N1 0.2(5) . . . . ?
N3 C9 C10 C11 -177.9(5) . . . . ?
N3 C9 C14 C13 178.4(3) . . . . ?
N3 C9 C14 N4 -0.7(5) . . . . ?
N4 C15 C16 C17 -23.9(6) . . . . ?
N4 C15 C16 C18 162.6(4) . . . . ?
O2 C19 C20 C21 174.5(5) . . . . ?
O2 C19 C24 C23 -173.4(4) . . . . ?
O2 C19 C24 C25 2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_gf20191128b_0m_sq   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Low angle reflections are probably missing due to the beamstop
;
# end Validation Reply Form
####################################################################### 
# 
# 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_gf20191105a_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2041848'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_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         'C76 H58 Cl4 Dy2 N8 O6, 3[C2H4Cl2]'
_chemical_formula_sum            'C82 H70 Cl10 Dy2 N8 O6'
_chemical_formula_weight         1942.96
_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'
Cl Cl 0.1484 0.1585 '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                   11.7802(18)
_cell_length_b                   11.8020(18)
_cell_length_c                   14.118(2)
_cell_angle_alpha                87.584(2)
_cell_angle_beta                 68.807(2)
_cell_angle_gamma                85.819(2)
_cell_volume                     1824.9(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.461
_exptl_absorpt_correction_T_max  0.8351
_exptl_absorpt_correction_T_min  0.7644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10352
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6622
_reflns_number_total             7296
_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.

A solvent mask was calculated and 169 electrons were 
found in a volume of 289Å³ per unit cell. 
This is close to the presence of 3[C2H4Cl2] per Formula Unit 
which account for 150 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         1.343
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+0.7745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B,H22C} of C22
 At 1.5 times of:
  {H21A,H21B,H21C} of C21, {H24A,H24B,H24C} of C24
2.a Riding coordinates:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C16(H16), C18(H18), C19(H19), C26(H26), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36), C38(H38)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_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 0.12244(2) 0.38098(2) 0.92457(2) 0.02449(7) Uani 1 1 d . . . . .
Cl1 Cl 0.38488(15) 0.04787(13) 0.42319(10) 0.0686(4) Uani 1 1 d . . . . .
O1 O 0.1889(3) 0.2230(2) 0.83597(19) 0.0352(6) Uani 1 1 d . . . . .
N1 N 0.2595(3) 0.4380(3) 0.7488(2) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.3223(4) 0.1043(4) 0.5448(3) 0.0429(10) Uani 1 1 d . . . . .
Cl2 Cl 0.38922(16) 0.48736(16) 1.32340(12) 0.0762(4) Uani 1 1 d . . . . .
O2 O 0.2347(3) 0.3077(2) 1.0126(2) 0.0357(6) Uani 1 1 d . . . . .
N2 N 0.2779(3) 0.5218(3) 0.9147(3) 0.0331(7) Uani 1 1 d . . . . .
C2 C 0.2580(5) 0.0351(4) 0.6252(4) 0.0499(11) Uani 1 1 d . . . . .
H2 H 0.246654 -0.039436 0.613495 0.060 Uiso 1 1 calc R . . . .
O3 O 0.0070(2) 0.5465(2) 0.91765(17) 0.0269(5) Uani 1 1 d . . . . .
N3 N -0.0337(3) 0.2462(2) 1.0216(2) 0.0270(6) Uani 1 1 d . . . . .
C3 C 0.2110(5) 0.0763(4) 0.7218(3) 0.0507(12) Uani 1 1 d . . . . .
H3 H 0.168264 0.028789 0.775022 0.061 Uiso 1 1 calc R . . . .
N4 N -0.0336(3) 0.3482(3) 0.8468(2) 0.0298(7) Uani 1 1 d . . . . .
C4 C 0.2260(4) 0.1899(3) 0.7429(3) 0.0319(8) Uani 1 1 d . . . . .
C5 C 0.2869(4) 0.2597(3) 0.6591(3) 0.0340(8) Uani 1 1 d . . . . .
C6 C 0.3365(4) 0.2145(4) 0.5610(3) 0.0410(9) Uani 1 1 d . . . . .
H6 H 0.379534 0.260320 0.506543 0.049 Uiso 1 1 calc R . . . .
C7 C 0.3088(4) 0.3764(3) 0.6688(3) 0.0363(9) Uani 1 1 d . . . . .
H7 H 0.363877 0.410843 0.611953 0.044 Uiso 1 1 calc R . . . .
C8 C 0.2949(4) 0.5520(3) 0.7410(3) 0.0345(8) Uani 1 1 d . . . . .
C9 C 0.3180(4) 0.6191(4) 0.6540(3) 0.0422(10) Uani 1 1 d . . . . .
H9 H 0.308359 0.590736 0.597066 0.051 Uiso 1 1 calc R . . . .
C10 C 0.3551(4) 0.7277(4) 0.6512(4) 0.0491(11) Uani 1 1 d . . . . .
H10 H 0.372294 0.771758 0.592047 0.059 Uiso 1 1 calc R . . . .
C11 C 0.3667(4) 0.7708(4) 0.7363(4) 0.0516(12) Uani 1 1 d . . . . .
H11 H 0.392756 0.843712 0.734025 0.062 Uiso 1 1 calc R . . . .
C12 C 0.3400(4) 0.7072(4) 0.8243(4) 0.0442(10) Uani 1 1 d . . . . .
H12 H 0.345191 0.738363 0.881918 0.053 Uiso 1 1 calc R . . . .
C13 C 0.3052(4) 0.5960(3) 0.8283(3) 0.0353(9) Uani 1 1 d . . . . .
C14 C 0.3273(4) 0.5350(4) 0.9808(3) 0.0395(9) Uani 1 1 d . . . . .
H14 H 0.373269 0.597981 0.972424 0.047 Uiso 1 1 calc R . . . .
C15 C 0.3179(4) 0.4608(4) 1.0670(3) 0.0368(9) Uani 1 1 d . . . . .
C16 C 0.3546(4) 0.5011(4) 1.1440(4) 0.0472(11) Uani 1 1 d . . . . .
H16 H 0.378402 0.575131 1.139821 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3556(4) 0.4325(5) 1.2245(4) 0.0492(11) Uani 1 1 d . . . . .
C18 C 0.3289(5) 0.3202(5) 1.2285(4) 0.0521(12) Uani 1 1 d . . . . .
H18 H 0.335719 0.272851 1.280736 0.063 Uiso 1 1 calc R . . . .
C19 C 0.2921(4) 0.2778(4) 1.1554(4) 0.0437(10) Uani 1 1 d . . . . .
H19 H 0.275805 0.201563 1.158517 0.052 Uiso 1 1 calc R . . . .
C20 C 0.2787(4) 0.3477(4) 1.0758(3) 0.0360(9) Uani 1 1 d . . . . .
C21 C -0.0593(6) 0.6922(5) 0.4960(4) 0.0666(16) Uani 1 1 d . . . . .
H21A H -0.140487 0.677832 0.540830 0.100 Uiso 1 1 calc GR . . . .
H21B H -0.012909 0.621329 0.475496 0.100 Uiso 1 1 calc GR . . . .
H21C H -0.062679 0.733912 0.437146 0.100 Uiso 1 1 calc GR . . . .
C22 C -0.0736(8) 0.8744(5) 0.5760(5) 0.082(2) Uani 1 1 d . . . . .
H22A H -0.032541 0.925272 0.602157 0.098 Uiso 1 1 calc GR . . . .
H22B H -0.152526 0.861949 0.626151 0.098 Uiso 1 1 calc GR . . . .
H22C H -0.082984 0.906990 0.515633 0.098 Uiso 1 1 calc GR . . . .
C23 C 0.0014(5) 0.7612(4) 0.5508(3) 0.0504(12) Uani 1 1 d . . . . .
C24 C 0.1299(7) 0.7854(7) 0.4845(5) 0.090(2) Uani 1 1 d . . . . .
H24A H 0.128398 0.836265 0.430049 0.135 Uiso 1 1 calc GR . . . .
H24B H 0.174497 0.715606 0.456942 0.135 Uiso 1 1 calc GR . . . .
H24C H 0.168871 0.819690 0.524259 0.135 Uiso 1 1 calc GR . . . .
C25 C 0.0020(4) 0.7008(3) 0.6498(3) 0.0357(9) Uani 1 1 d . . . . .
C26 C -0.0239(4) 0.5884(3) 0.6724(3) 0.0343(8) Uani 1 1 d . . . . .
H26 H -0.044615 0.547777 0.626575 0.041 Uiso 1 1 calc R . . . .
C27 C -0.0205(3) 0.5328(3) 0.7606(3) 0.0286(7) Uani 1 1 d . . . . .
C28 C 0.0050(3) 0.5961(3) 0.8334(3) 0.0261(7) Uani 1 1 d . . . . .
C29 C 0.0270(3) 0.7119(3) 0.8134(3) 0.0279(7) Uani 1 1 d . . . . .
C30 C 0.0292(4) 0.7603(3) 0.7214(3) 0.0323(8) Uani 1 1 d . . . . .
H30 H 0.049580 0.835365 0.706995 0.039 Uiso 1 1 calc R . . . .
C31 C -0.0596(4) 0.2218(3) 1.1157(3) 0.0290(8) Uani 1 1 d . . . . .
H31 H -0.100014 0.155897 1.140765 0.035 Uiso 1 1 d R . . . .
C32 C -0.0793(3) 0.1839(3) 0.9592(3) 0.0292(8) Uani 1 1 d . . . . .
C33 C -0.1188(4) 0.0734(3) 0.9817(3) 0.0359(9) Uani 1 1 d . . . . .
H33 H -0.119107 0.037290 1.041630 0.043 Uiso 1 1 calc R . . . .
C34 C -0.1571(4) 0.0176(4) 0.9159(4) 0.0454(11) Uani 1 1 d . . . . .
H34 H -0.181141 -0.056377 0.930753 0.054 Uiso 1 1 calc R . . . .
C35 C -0.1599(5) 0.0717(4) 0.8272(4) 0.0510(12) Uani 1 1 d . . . . .
H35 H -0.187415 0.034723 0.783431 0.061 Uiso 1 1 calc R . . . .
C36 C -0.1217(5) 0.1802(4) 0.8047(3) 0.0478(11) Uani 1 1 d . . . . .
H36 H -0.124088 0.216019 0.745403 0.057 Uiso 1 1 calc R . . . .
C37 C -0.0796(4) 0.2377(3) 0.8682(3) 0.0302(8) Uani 1 1 d . . . . .
C38 C -0.0564(4) 0.4157(3) 0.7813(3) 0.0299(8) Uani 1 1 d . . . . .
H38 H -0.099079 0.388005 0.744076 0.036 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Dy1 3.9536(5) 2_567 ?
Dy1 O1 2.220(3) . ?
Dy1 N1 2.517(3) . ?
Dy1 O2 2.230(3) . ?
Dy1 N2 2.526(3) . ?
Dy1 O3 2.317(2) . ?
Dy1 O3 2.353(2) 2_567 ?
Dy1 N3 2.492(3) . ?
Dy1 N4 2.517(3) . ?
Cl1 C1 1.745(4) . ?
O1 C4 1.294(4) . ?
N1 C7 1.295(5) . ?
N1 C8 1.426(5) . ?
C1 C2 1.386(7) . ?
C1 C6 1.362(6) . ?
Cl2 C17 1.744(5) . ?
O2 C20 1.300(5) . ?
N2 C13 1.423(5) . ?
N2 C14 1.285(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(6) . ?
O3 C28 1.311(4) . ?
N3 C31 1.277(5) . ?
N3 C32 1.435(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.422(6) . ?
N4 C37 1.427(5) . ?
N4 C38 1.284(5) . ?
C4 C5 1.408(5) . ?
C5 C6 1.406(6) . ?
C5 C7 1.440(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(6) . ?
C8 C13 1.404(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.396(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.444(6) . ?
C15 C16 1.417(6) . ?
C15 C20 1.430(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.369(7) . ?
C17 C18 1.379(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.415(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C23 1.520(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C23 1.527(8) . ?
C23 C24 1.505(9) . ?
C23 C25 1.545(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.381(6) . ?
C25 C30 1.394(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.396(5) . ?
C27 C28 1.423(5) . ?
C27 C38 1.461(5) . ?
C28 C29 1.407(5) . ?
C29 C30 1.389(5) . ?
C29 C31 1.466(5) 2_567 ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.402(5) . ?
C32 C37 1.410(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.391(5) . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Dy1 Dy1 155.96(8) . 2_567 ?
O1 Dy1 N1 72.72(10) . . ?
O1 Dy1 O2 83.43(10) . . ?
O1 Dy1 N2 117.51(10) . . ?
O1 Dy1 O3 137.56(9) . . ?
O1 Dy1 O3 143.90(9) . 2_567 ?
O1 Dy1 N3 77.82(10) . . ?
O1 Dy1 N4 74.31(11) . . ?
N1 Dy1 Dy1 115.38(7) . 2_567 ?
N1 Dy1 N2 63.84(10) . . ?
O2 Dy1 Dy1 112.36(7) . 2_567 ?
O2 Dy1 N1 109.81(10) . . ?
O2 Dy1 N2 72.37(10) . . ?
O2 Dy1 O3 138.81(9) . . ?
O2 Dy1 O3 84.17(9) . 2_567 ?
O2 Dy1 N3 86.88(10) . . ?
O2 Dy1 N4 147.13(10) . . ?
N2 Dy1 Dy1 85.38(8) . 2_567 ?
O3 Dy1 Dy1 32.42(6) . 2_567 ?
O3 Dy1 Dy1 31.87(6) 2_567 2_567 ?
O3 Dy1 N1 85.28(9) . . ?
O3 Dy1 N1 143.26(9) 2_567 . ?
O3 Dy1 N2 81.63(10) . . ?
O3 Dy1 N2 90.45(10) 2_567 . ?
O3 Dy1 O3 64.29(9) . 2_567 ?
O3 Dy1 N3 103.35(9) . . ?
O3 Dy1 N3 67.75(9) 2_567 . ?
O3 Dy1 N4 68.43(9) . . ?
O3 Dy1 N4 99.70(10) 2_567 . ?
N3 Dy1 Dy1 84.84(7) . 2_567 ?
N3 Dy1 N1 143.77(10) . . ?
N3 Dy1 N2 151.56(10) . . ?
N3 Dy1 N4 65.22(10) . . ?
N4 Dy1 Dy1 83.39(7) . 2_567 ?
N4 Dy1 N1 86.57(10) . . ?
N4 Dy1 N2 139.62(10) . . ?
C4 O1 Dy1 139.6(2) . . ?
C7 N1 Dy1 129.2(3) . . ?
C7 N1 C8 116.7(3) . . ?
C8 N1 Dy1 113.8(2) . . ?
C2 C1 Cl1 118.9(3) . . ?
C6 C1 Cl1 120.8(4) . . ?
C6 C1 C2 120.2(4) . . ?
C20 O2 Dy1 134.9(2) . . ?
C13 N2 Dy1 113.9(2) . . ?
C14 N2 Dy1 126.7(3) . . ?
C14 N2 C13 119.4(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
Dy1 O3 Dy1 115.71(9) . 2_567 ?
C28 O3 Dy1 124.4(2) . . ?
C28 O3 Dy1 119.8(2) . 2_567 ?
C31 N3 Dy1 123.9(2) . . ?
C31 N3 C32 121.5(3) . . ?
C32 N3 Dy1 113.9(2) . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.7(4) . . ?
C4 C3 H3 119.1 . . ?
C37 N4 Dy1 113.4(2) . . ?
C38 N4 Dy1 123.9(2) . . ?
C38 N4 C37 121.9(3) . . ?
O1 C4 C3 119.9(4) . . ?
O1 C4 C5 123.2(3) . . ?
C5 C4 C3 116.9(4) . . ?
C4 C5 C7 123.1(3) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C7 116.7(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N1 C7 C5 126.4(4) . . ?
N1 C7 H7 116.8 . . ?
C5 C7 H7 116.8 . . ?
C9 C8 N1 123.7(4) . . ?
C9 C8 C13 119.9(4) . . ?
C13 C8 N1 116.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 N2 116.2(3) . . ?
C12 C13 N2 125.3(4) . . ?
C12 C13 C8 118.5(4) . . ?
N2 C14 H14 117.0 . . ?
N2 C14 C15 125.9(4) . . ?
C15 C14 H14 117.0 . . ?
C16 C15 C14 117.9(4) . . ?
C16 C15 C20 118.9(4) . . ?
C20 C15 C14 123.2(4) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 Cl2 120.1(4) . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 Cl2 119.5(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
O2 C20 C15 122.5(4) . . ?
O2 C20 C19 120.1(4) . . ?
C19 C20 C15 117.4(4) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C23 C21 H21B 109.5 . . ?
C23 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C21 C23 C22 106.3(5) . . ?
C21 C23 C25 111.4(4) . . ?
C22 C23 C25 109.7(4) . . ?
C24 C23 C21 111.9(5) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C25 109.4(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C23 123.1(4) . . ?
C26 C25 C30 117.1(3) . . ?
C30 C25 C23 119.9(4) . . ?
C25 C26 H26 118.4 . . ?
C25 C26 C27 123.2(4) . . ?
C27 C26 H26 118.4 . . ?
C26 C27 C28 118.6(3) . . ?
C26 C27 C38 119.4(3) . . ?
C28 C27 C38 121.6(3) . . ?
O3 C28 C27 119.9(3) . . ?
O3 C28 C29 121.1(3) . . ?
C29 C28 C27 119.0(3) . . ?
C28 C29 C31 120.4(3) . 2_567 ?
C30 C29 C28 119.4(3) . . ?
C30 C29 C31 119.9(3) . 2_567 ?
C25 C30 H30 118.7 . . ?
C29 C30 C25 122.6(4) . . ?
C29 C30 H30 118.7 . . ?
N3 C31 C29 124.7(3) . 2_567 ?
N3 C31 H31 117.6 . . ?
C29 C31 H31 117.6 2_567 . ?
C33 C32 N3 124.2(3) . . ?
C33 C32 C37 119.1(3) . . ?
C37 C32 N3 116.6(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.2 . . ?
C35 C36 C37 121.7(4) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 N4 116.9(3) . . ?
C36 C37 N4 124.3(3) . . ?
C36 C37 C32 118.8(3) . . ?
N4 C38 C27 125.1(3) . . ?
N4 C38 H38 117.5 . . ?
C27 C38 H38 117.5 . . ?

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
Dy1 O1 C4 C3 -152.4(4) . . . . ?
Dy1 O1 C4 C5 30.7(6) . . . . ?
Dy1 N1 C7 C5 6.4(6) . . . . ?
Dy1 N1 C8 C9 -148.7(3) . . . . ?
Dy1 N1 C8 C13 30.9(4) . . . . ?
Dy1 O2 C20 C15 -33.7(6) . . . . ?
Dy1 O2 C20 C19 148.0(3) . . . . ?
Dy1 N2 C13 C8 -29.9(4) . . . . ?
Dy1 N2 C13 C12 149.7(4) . . . . ?
Dy1 N2 C14 C15 9.9(6) . . . . ?
Dy1 O3 C28 C27 53.2(4) . . . . ?
Dy1 O3 C28 C27 -122.7(3) 2_567 . . . ?
Dy1 O3 C28 C29 56.9(4) 2_567 . . . ?
Dy1 O3 C28 C29 -127.3(3) . . . . ?
Dy1 N3 C31 C29 16.5(5) . . . 2_567 ?
Dy1 N3 C32 C33 148.8(3) . . . . ?
Dy1 N3 C32 C37 -29.0(4) . . . . ?
Dy1 N4 C37 C32 27.7(4) . . . . ?
Dy1 N4 C37 C36 -151.0(4) . . . . ?
Dy1 N4 C38 C27 -16.2(5) . . . . ?
Cl1 C1 C2 C3 178.1(4) . . . . ?
Cl1 C1 C6 C5 -179.5(3) . . . . ?
O1 C4 C5 C6 173.0(4) . . . . ?
O1 C4 C5 C7 -2.9(6) . . . . ?
N1 C8 C9 C10 -178.2(4) . . . . ?
N1 C8 C13 N2 -0.6(5) . . . . ?
N1 C8 C13 C12 179.8(4) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
Cl2 C17 C18 C19 174.5(4) . . . . ?
N2 C14 C15 C16 -166.1(4) . . . . ?
N2 C14 C15 C20 16.7(7) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
C2 C3 C4 O1 -174.5(5) . . . . ?
C2 C3 C4 C5 2.6(7) . . . . ?
O3 C28 C29 C30 177.3(3) . . . . ?
O3 C28 C29 C31 3.5(5) . . . 2_567 ?
N3 C32 C33 C34 -177.5(4) . . . . ?
N3 C32 C37 N4 0.6(5) . . . . ?
N3 C32 C37 C36 179.3(4) . . . . ?
C3 C4 C5 C6 -4.0(6) . . . . ?
C3 C4 C5 C7 -179.9(4) . . . . ?
C4 C5 C6 C1 2.7(7) . . . . ?
C4 C5 C7 N1 -13.1(7) . . . . ?
C6 C1 C2 C3 -1.7(8) . . . . ?
C6 C5 C7 N1 170.9(4) . . . . ?
C7 N1 C8 C9 36.7(6) . . . . ?
C7 N1 C8 C13 -143.7(4) . . . . ?
C7 C5 C6 C1 178.8(4) . . . . ?
C8 N1 C7 C5 -180.0(4) . . . . ?
C8 C9 C10 C11 -1.5(7) . . . . ?
C9 C8 C13 N2 179.0(4) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 C13 2.5(7) . . . . ?
C11 C12 C13 N2 178.7(4) . . . . ?
C11 C12 C13 C8 -1.7(7) . . . . ?
C13 N2 C14 C15 -173.9(4) . . . . ?
C13 C8 C9 C10 2.2(6) . . . . ?
C14 N2 C13 C8 153.4(4) . . . . ?
C14 N2 C13 C12 -27.0(6) . . . . ?
C14 C15 C16 C17 -175.7(4) . . . . ?
C14 C15 C20 O2 -8.3(6) . . . . ?
C14 C15 C20 C19 170.0(4) . . . . ?
C15 C16 C17 Cl2 -174.8(4) . . . . ?
C15 C16 C17 C18 4.5(7) . . . . ?
C16 C15 C20 O2 174.5(4) . . . . ?
C16 C15 C20 C19 -7.1(6) . . . . ?
C16 C17 C18 C19 -4.8(8) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C19 C20 O2 -174.6(4) . . . . ?
C18 C19 C20 C15 7.0(6) . . . . ?
C20 C15 C16 C17 1.6(7) . . . . ?
C21 C23 C25 C26 13.5(7) . . . . ?
C21 C23 C25 C30 -166.2(5) . . . . ?
C22 C23 C25 C26 130.8(5) . . . . ?
C22 C23 C25 C30 -48.9(6) . . . . ?
C23 C25 C26 C27 178.4(4) . . . . ?
C23 C25 C30 C29 177.6(4) . . . . ?
C24 C23 C25 C26 -110.7(6) . . . . ?
C24 C23 C25 C30 69.6(6) . . . . ?
C25 C26 C27 C28 3.2(6) . . . . ?
C25 C26 C27 C38 176.3(4) . . . . ?
C26 C25 C30 C29 -2.1(6) . . . . ?
C26 C27 C28 O3 179.0(3) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C26 C27 C38 N4 164.6(4) . . . . ?
C27 C28 C29 C30 -3.1(5) . . . . ?
C27 C28 C29 C31 -176.9(3) . . . 2_567 ?
C28 C27 C38 N4 -22.4(6) . . . . ?
C28 C29 C30 C25 4.6(6) . . . . ?
C30 C25 C26 C27 -1.9(6) . . . . ?
C31 N3 C32 C33 -22.0(6) . . . . ?
C31 N3 C32 C37 160.2(4) . . . . ?
C31 C29 C30 C25 178.4(4) 2_567 . . . ?
C32 N3 C31 C29 -173.6(3) . . . 2_567 ?
C32 C33 C34 C35 -1.6(7) . . . . ?
C33 C32 C37 N4 -177.3(4) . . . . ?
C33 C32 C37 C36 1.4(6) . . . . ?
C33 C34 C35 C36 1.4(8) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 N4 177.0(5) . . . . ?
C35 C36 C37 C32 -1.6(7) . . . . ?
C37 N4 C38 C27 175.1(4) . . . . ?
C37 C32 C33 C34 0.2(6) . . . . ?
C38 N4 C37 C32 -162.6(4) . . . . ?
C38 N4 C37 C36 18.8(6) . . . . ?
C38 C27 C28 O3 6.0(5) . . . . ?
C38 C27 C28 C29 -173.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT910_gf20191105a_0m_sq   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Low angle reflections are probably missing due to the beamstop

;
# end Validation Reply Form
####################################################################### 
# 
# 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_20210710li_xzsd_gf_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2041847'
loop_
_audit_author_name
_audit_author_address
'Feng Gao'
;Jiangsu Normal University 
China
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_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         'C56 H62 Gd2 N4 O10, 3[C2H4Cl2]'
_chemical_formula_sum            'C62 H74 Cl6 Gd2 N4 O10'
_chemical_formula_weight         1562.45
_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 0.0148 0.0070 '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 -3.5784 12.1236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4965(7)
_cell_length_b                   13.5371(9)
_cell_length_c                   22.3892(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.762(3)
_cell_angle_gamma                90
_cell_volume                     3423.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      53.87
_cell_measurement_theta_min      4.44
_shelx_estimated_absorpt_T_max   0.447
_shelx_estimated_absorpt_T_min   0.327
_exptl_absorpt_coefficient_mu    12.008
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.3609
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            37313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.026
_diffrn_reflns_theta_min         4.436
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5688
_reflns_number_total             6276
_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.

A solvent mask was calculated and 306 electrons were 
found in a volume of 1226Å³ per unit cell. 
This is close to the presence of 3[C2H4Cl2] per Formula Unit 
which account for 300 electrons per unit cell.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2016/6 (Sheldrick, 2016)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.082
_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)+(0.0614P)²+0.3220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0963
_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.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18),
 C21(H21), C26(H26)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C19(H19A,H19B,H19C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1259(4) 0.5886(3) 0.1900(2) 0.0454(11) Uani 1 1 d . . . . .
H1A H 0.082434 0.626782 0.215845 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.079795 0.586055 0.148503 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.202404 0.620243 0.189521 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.0244(3) 0.4373(4) 0.21551(18) 0.0476(10) Uani 1 1 d . . . . .
H2A H 0.034874 0.369679 0.231302 0.071 Uiso 1 1 calc GR . . . .
H2B H -0.021806 0.435938 0.174035 0.071 Uiso 1 1 calc GR . . . .
H2C H -0.017642 0.476536 0.241532 0.071 Uiso 1 1 calc GR . . . .
C3 C 0.2081(4) 0.4219(4) 0.17296(18) 0.0488(11) Uani 1 1 d . . . . .
H3A H 0.285124 0.451410 0.170912 0.073 Uiso 1 1 calc GR . . . .
H3B H 0.159082 0.420236 0.132160 0.073 Uiso 1 1 calc GR . . . .
H3C H 0.219776 0.354473 0.188878 0.073 Uiso 1 1 calc GR . . . .
C4 C 0.1463(3) 0.4837(3) 0.21500(15) 0.0312(8) Uani 1 1 d . . . . .
C5 C 0.2235(3) 0.4881(2) 0.27825(14) 0.0242(7) Uani 1 1 d . . . . .
C6 C 0.3393(3) 0.5232(2) 0.28654(14) 0.0245(7) Uani 1 1 d . . . . .
H6 H 0.368053 0.546726 0.252051 0.029 Uiso 1 1 calc R . . . .
C7 C 0.4150(3) 0.5254(2) 0.34275(14) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.3697(3) 0.4982(2) 0.39487(14) 0.0206(6) Uani 1 1 d . . . . .
C9 C 0.2519(3) 0.4664(3) 0.38850(14) 0.0238(7) Uani 1 1 d . . . . .
C10 C 0.1826(3) 0.4587(2) 0.33024(14) 0.0238(7) Uani 1 1 d . . . . .
H10 H 0.104822 0.432388 0.326016 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2031(3) 0.4356(3) 0.44162(14) 0.0241(7) Uani 1 1 d . . . . .
H11 H 0.139324 0.389785 0.435150 0.029 Uiso 1 1 calc R . . . .
C12 C 0.1895(3) 0.4296(2) 0.54570(14) 0.0221(6) Uani 1 1 d . . . . .
C13 C 0.0712(3) 0.4000(2) 0.53853(17) 0.0253(8) Uani 1 1 d . . . . .
H13 H 0.022847 0.399444 0.499173 0.030 Uiso 1 1 calc R . . . .
C14 C 0.0240(3) 0.3714(3) 0.58842(16) 0.0307(8) Uani 1 1 d . . . . .
H14 H -0.056795 0.352331 0.583379 0.037 Uiso 1 1 calc R . . . .
C15 C 0.0954(3) 0.3706(3) 0.64606(16) 0.0306(8) Uani 1 1 d . . . . .
H15 H 0.063237 0.350438 0.680229 0.037 Uiso 1 1 calc R . . . .
C16 C 0.2130(3) 0.3992(2) 0.65381(17) 0.0280(8) Uani 1 1 d . . . . .
H16 H 0.261477 0.398081 0.693129 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2603(3) 0.4298(2) 0.60340(14) 0.0217(6) Uani 1 1 d . . . . .
C18 C 0.4626(3) 0.4399(2) 0.65173(14) 0.0227(7) Uani 1 1 d . . . . .
H18 H 0.444159 0.396785 0.682103 0.027 Uiso 1 1 calc R . . . .
C19 C 0.3546(4) 0.1921(3) 0.5554(2) 0.0474(10) Uani 1 1 d . . . . .
H19A H 0.288403 0.233677 0.536062 0.071 Uiso 1 1 calc GR . . . .
H19B H 0.351680 0.184211 0.598660 0.071 Uiso 1 1 calc GR . . . .
H19C H 0.348641 0.127143 0.535789 0.071 Uiso 1 1 calc GR . . . .
C20 C 0.4699(3) 0.2402(3) 0.54905(17) 0.0333(8) Uani 1 1 d . . . . .
C21 C 0.5671(4) 0.2279(3) 0.59598(17) 0.0386(9) Uani 1 1 d . . . . .
H21 H 0.554484 0.192304 0.630789 0.046 Uiso 1 1 calc R . . . .
C22 C 0.6808(3) 0.2630(3) 0.59640(16) 0.0327(8) Uani 1 1 d . . . . .
C23 C 0.7767(4) 0.2428(3) 0.65045(18) 0.0461(10) Uani 1 1 d . . . . .
H23A H 0.845699 0.214654 0.636695 0.069 Uiso 1 1 calc GR . . . .
H23B H 0.747622 0.195975 0.677627 0.069 Uiso 1 1 calc GR . . . .
H23C H 0.799413 0.304680 0.672269 0.069 Uiso 1 1 calc GR . . . .
C24 C 0.9018(3) 0.3404(3) 0.36357(18) 0.0399(9) Uani 1 1 d . . . . .
H24A H 0.932458 0.407658 0.371294 0.060 Uiso 1 1 calc GR . . . .
H24B H 0.902874 0.322340 0.321284 0.060 Uiso 1 1 calc GR . . . .
H24C H 0.951586 0.294267 0.390894 0.060 Uiso 1 1 calc GR . . . .
C25 C 0.7770(3) 0.3356(3) 0.37468(16) 0.0288(7) Uani 1 1 d . . . . .
C26 C 0.6855(3) 0.3190(3) 0.32617(16) 0.0336(8) Uani 1 1 d . . . . .
H26 H 0.705072 0.313245 0.286934 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5656(3) 0.3101(2) 0.33061(15) 0.0282(7) Uani 1 1 d . . . . .
C28 C 0.4779(4) 0.2874(3) 0.27391(17) 0.0423(9) Uani 1 1 d . . . . .
H28A H 0.451659 0.218646 0.275140 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.515161 0.297051 0.238384 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.409537 0.331520 0.271102 0.063 Uiso 1 1 calc GR . . . .
Gd1 Gd 0.60439(2) 0.40057(2) 0.47158(2) 0.01958(8) Uani 1 1 d . . . . .
N2 N 0.2401(2) 0.4658(2) 0.49601(11) 0.0215(6) Uani 1 1 d . . . . .
N1 N 0.3788(2) 0.46519(19) 0.60762(11) 0.0206(6) Uani 1 1 d . . . . .
O5 O 0.43783(18) 0.50146(17) 0.44891(9) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.52615(19) 0.32044(17) 0.37948(10) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.76537(19) 0.34742(17) 0.42976(10) 0.0265(5) Uani 1 1 d . . . . .
O4 O 0.7114(2) 0.31303(17) 0.55381(10) 0.0293(5) Uani 1 1 d . . . . .
O3 O 0.4715(2) 0.28662(19) 0.50027(11) 0.0354(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C4 1.528(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C4 1.538(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.530(5) . ?
C4 C5 1.526(4) . ?
C5 C6 1.392(4) . ?
C5 C10 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.390(4) . ?
C7 C8 1.412(4) . ?
C7 C18 1.466(4) 3_666 ?
C8 C9 1.403(4) . ?
C8 O5 1.313(4) . ?
C9 C10 1.400(4) . ?
C9 C11 1.468(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 N2 1.280(4) . ?
C12 C13 1.398(5) . ?
C12 C17 1.392(4) . ?
C12 N2 1.435(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(5) . ?
C17 N1 1.430(4) . ?
C18 H18 0.9500 . ?
C18 N1 1.291(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.507(5) . ?
C20 C21 1.394(5) . ?
C20 O3 1.263(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 C23 1.502(5) . ?
C22 O4 1.272(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.503(4) . ?
C25 C26 1.382(5) . ?
C25 O1 1.275(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(5) . ?
C27 C28 1.498(5) . ?
C27 O2 1.268(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Gd1 Gd1 3.9710(3) 3_666 ?
Gd1 N2 2.552(3) 3_666 ?
Gd1 N1 2.572(3) 3_666 ?
Gd1 O5 2.330(2) . ?
Gd1 O5 2.342(2) 3_666 ?
Gd1 O2 2.355(2) . ?
Gd1 O1 2.338(2) . ?
Gd1 O4 2.337(2) . ?
Gd1 O3 2.343(2) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
C1 C4 C2 107.8(3) . . ?
C1 C4 C3 109.9(3) . . ?
C3 C4 C2 108.0(3) . . ?
C5 C4 C1 109.1(3) . . ?
C5 C4 C2 112.5(3) . . ?
C5 C4 C3 109.6(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 C10 116.7(3) . . ?
C10 C5 C4 122.4(3) . . ?
C5 C6 H6 118.3 . . ?
C7 C6 C5 123.3(3) . . ?
C7 C6 H6 118.3 . . ?
C6 C7 C8 118.5(3) . . ?
C6 C7 C18 120.8(3) . 3_666 ?
C8 C7 C18 120.6(3) . 3_666 ?
C9 C8 C7 119.6(3) . . ?
O5 C8 C7 120.3(3) . . ?
O5 C8 C9 120.1(3) . . ?
C8 C9 C11 120.9(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 C11 119.7(3) . . ?
C5 C10 C9 122.3(3) . . ?
C5 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C9 C11 H11 117.6 . . ?
N2 C11 C9 124.8(3) . . ?
N2 C11 H11 117.6 . . ?
C13 C12 N2 122.4(3) . . ?
C17 C12 C13 119.7(3) . . ?
C17 C12 N2 117.8(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 119.9(3) . . ?
C12 C17 N1 116.5(3) . . ?
C16 C17 N1 123.6(3) . . ?
C7 C18 H18 118.4 3_666 . ?
N1 C18 C7 123.2(3) . 3_666 ?
N1 C18 H18 118.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C21 C20 C19 118.2(3) . . ?
O3 C20 C19 116.9(3) . . ?
O3 C20 C21 124.9(3) . . ?
C20 C21 H21 117.1 . . ?
C22 C21 C20 125.8(3) . . ?
C22 C21 H21 117.1 . . ?
C21 C22 C23 119.5(3) . . ?
O4 C22 C21 124.7(3) . . ?
O4 C22 C23 115.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C26 C25 C24 119.2(3) . . ?
O1 C25 C24 115.5(3) . . ?
O1 C25 C26 125.3(3) . . ?
C25 C26 H26 117.6 . . ?
C25 C26 C27 124.8(3) . . ?
C27 C26 H26 117.6 . . ?
C26 C27 C28 118.1(3) . . ?
O2 C27 C26 124.4(3) . . ?
O2 C27 C28 117.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 Gd1 Gd1 82.05(6) 3_666 3_666 ?
N2 Gd1 N1 63.65(8) 3_666 3_666 ?
N1 Gd1 Gd1 82.52(6) 3_666 3_666 ?
O5 Gd1 Gd1 31.89(5) . 3_666 ?
O5 Gd1 Gd1 31.69(5) 3_666 3_666 ?
O5 Gd1 N2 67.43(8) 3_666 3_666 ?
O5 Gd1 N2 98.64(8) . 3_666 ?
O5 Gd1 N1 100.19(8) 3_666 3_666 ?
O5 Gd1 N1 66.43(8) . 3_666 ?
O5 Gd1 O5 63.58(8) . 3_666 ?
O5 Gd1 O2 145.78(7) 3_666 . ?
O5 Gd1 O2 85.14(8) . . ?
O5 Gd1 O1 140.63(8) . . ?
O5 Gd1 O4 139.41(7) . . ?
O5 Gd1 O3 85.77(8) 3_666 . ?
O5 Gd1 O3 83.93(8) . . ?
O2 Gd1 Gd1 115.98(6) . 3_666 ?
O2 Gd1 N2 135.10(8) . 3_666 ?
O2 Gd1 N1 77.72(8) . 3_666 ?
O1 Gd1 Gd1 155.23(6) . 3_666 ?
O1 Gd1 N2 76.52(8) . 3_666 ?
O1 Gd1 N1 76.95(8) . 3_666 ?
O1 Gd1 O5 140.39(7) . 3_666 ?
O1 Gd1 O2 73.09(8) . . ?
O1 Gd1 O3 120.83(8) . . ?
O4 Gd1 Gd1 110.62(6) . 3_666 ?
O4 Gd1 N2 84.12(8) . 3_666 ?
O4 Gd1 N1 143.62(8) . 3_666 ?
O4 Gd1 O5 80.89(8) . 3_666 ?
O4 Gd1 O2 121.00(9) . . ?
O4 Gd1 O1 79.61(8) . . ?
O4 Gd1 O3 74.01(8) . . ?
O3 Gd1 Gd1 83.94(6) . 3_666 ?
O3 Gd1 N2 147.85(8) . 3_666 ?
O3 Gd1 N1 142.29(8) . 3_666 ?
O3 Gd1 O2 76.99(8) . . ?
C11 N2 C12 121.2(3) . . ?
C11 N2 Gd1 126.0(2) . 3_666 ?
C12 N2 Gd1 112.69(19) . 3_666 ?
C17 N1 Gd1 112.60(19) . 3_666 ?
C18 N1 C17 121.9(3) . . ?
C18 N1 Gd1 125.0(2) . 3_666 ?
C8 O5 Gd1 123.13(18) . 3_666 ?
C8 O5 Gd1 120.36(18) . . ?
Gd1 O5 Gd1 116.42(8) . 3_666 ?
C27 O2 Gd1 131.8(2) . . ?
C25 O1 Gd1 131.3(2) . . ?
C22 O4 Gd1 133.0(2) . . ?
C20 O3 Gd1 132.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
