# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1883655'
loop_
_audit_author_name
_audit_author_address
'Zhilei Wu'
;Hebei University
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_1                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).         C8 Check
RESPONSE: The DMF molecule in 1 is disordered, so its hydrogen atoms cannot be generated.
;
# Added during the CSD deposition process: Wednesday 05 June 2019 03:53 PM
# end Validation Reply Form

_audit_creation_date             2017-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.13(C168 H64 Cu16 Dy8 I16 N32 O56)'
_chemical_formula_sum            'C21 H8 Cu2 Dy I2 N4 O7'
_chemical_formula_weight         971.69
_chemical_absolute_configuration ?
_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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x+1/2, z+1/4'
'y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1, z+3/4'
'y+1/2, x+1, z+3/4'

_cell_length_a                   25.3670(4)
_cell_length_b                   25.3670(4)
_cell_length_c                   9.0667(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5834.3(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.299
_cell_measurement_theta_min      2.385
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0808 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.8324.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            41594
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2851
_reflns_number_total             2980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 
;
 Flack x determined using 1201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.129
_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)+(0.0230P)²+47.6760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C8, N2, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C8 \\sim N2 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
C11A \\sim C12 \\sim C13 \\sim N3 \\sim C11B \\sim C10: within 3.8A with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C11A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C11B(0.5) O3(0.5) N3(0.5) N2(0.5) C7(0.5) C11A(0.5) C12(0.5)
 C13(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C4(H4), C5(H5)
;
_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
Dy1 Dy 0.21993(2) 0.750000 0.125000 0.03094(16) Uani 1 2 d S T P . .
I1 I 0.43124(2) 0.55212(2) 0.68134(7) 0.03516(16) Uani 1 1 d . . . . .
Cu1 Cu 0.45559(4) 0.53068(4) 0.40124(13) 0.0333(3) Uani 1 1 d . . . . .
O1 O 0.2926(3) 0.7244(3) 0.2563(9) 0.058(2) Uani 1 1 d . . . . .
O4 O 0.2256(4) 0.6777(3) -0.0229(8) 0.055(2) Uani 1 1 d . . . . .
N1 N 0.4098(3) 0.5780(3) 0.2749(9) 0.0381(19) Uani 1 1 d . . . . .
O2 O 0.3106(5) 0.6850(5) 0.4656(9) 0.104(4) Uani 1 1 d . U . . .
C3 C 0.3590(4) 0.6551(5) 0.1048(11) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.342533 0.680840 0.048405 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3505(4) 0.6519(5) 0.2551(11) 0.041(2) Uani 1 1 d . . . . .
C6 C 0.3768(4) 0.6131(4) 0.3353(10) 0.040(2) Uani 1 1 d . . . . .
H6 H 0.371099 0.611465 0.436485 0.048 Uiso 1 1 calc R . . . .
C4 C 0.3924(6) 0.6192(6) 0.0410(12) 0.075(5) Uani 1 1 d . . . . .
H4 H 0.399140 0.620429 -0.059737 0.090 Uiso 1 1 calc R . . . .
C1 C 0.3143(5) 0.6885(5) 0.3314(11) 0.060(4) Uani 1 1 d . . . . .
C5 C 0.4158(5) 0.5815(5) 0.1280(13) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.437206 0.556651 0.082001 0.077 Uiso 1 1 calc R . . . .
C9 C 0.250000 0.6556(5) -0.125000 0.046(4) Uani 1 2 d S T P . .
C10 C 0.250000 0.5970(7) -0.125000 0.073(4) Uani 1 2 d S TU P A 2
C11B C 0.2175(14) 0.5682(13) -0.041(4) 0.074(4) Uani 0.5 1 d . U . A 2
O3 O 0.1297(6) 0.7499(9) 0.046(2) 0.070(5) Uani 0.5 1 d . U . . .
N3 N 0.2155(11) 0.5137(10) -0.051(3) 0.081(4) Uani 0.5 1 d . U . A 2
N2 N 0.0447(9) 0.7432(15) 0.091(4) 0.088(6) Uani 0.5 1 d . U . . .
C8 C 0.0128(9) 0.7005(8) 0.114(3) 0.127(6) Uani 1 1 d . U . . .
C7 C 0.0926(12) 0.7220(13) 0.065(4) 0.076(6) Uani 0.5 1 d . U . . .
C11A C 0.2322(13) 0.5717(14) 0.019(4) 0.074(4) Uani 0.5 1 d . U . A 2
C12 C 0.2353(13) 0.5216(11) 0.052(4) 0.078(4) Uani 0.5 1 d . U . A 2
C13 C 0.2599(13) 0.4907(11) -0.064(4) 0.081(4) Uani 0.5 1 d . U . 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
Dy1 O1 2.289(7) 5_565 ?
Dy1 O1 2.289(7) . ?
Dy1 O4 2.277(7) 5_565 ?
Dy1 O4 2.277(7) . ?
Dy1 O2 2.324(9) 11_564 ?
Dy1 O2 2.324(9) 14_545 ?
Dy1 O3 2.400(16) 5_565 ?
Dy1 O3 2.400(16) . ?
I1 Cu1 2.6384(13) 2_566 ?
I1 Cu1 2.6697(13) . ?
I1 Cu1 2.7367(13) 4_656 ?
Cu1 Cu1 2.6375(19) 2_566 ?
Cu1 Cu1 2.738(2) 3_665 ?
Cu1 Cu1 2.6375(19) 4_656 ?
Cu1 N1 2.026(8) . ?
O1 C1 1.263(12) . ?
O4 C9 1.247(9) . ?
N1 C6 1.338(11) . ?
N1 C5 1.344(14) . ?
O2 C1 1.224(13) . ?
C3 C2 1.382(13) . ?
C3 C4 1.370(15) . ?
C2 C6 1.394(13) . ?
C2 C1 1.478(13) . ?
C4 C5 1.375(18) . ?
C9 C10 1.49(2) . ?
C10 C11B 1.34(3) . ?
C10 C11B 1.34(3) 14_544 ?
C10 C11A 1.52(3) 14_544 ?
C10 C11A 1.52(3) . ?
C11B N3 1.39(4) . ?
C11B C11A 0.66(5) . ?
C11B C12 1.52(5) . ?
O3 O3 1.44(4) 5_565 ?
O3 C7 1.19(3) . ?
O3 C7 1.73(4) 5_565 ?
N3 C11A 1.66(4) . ?
N3 C12 1.08(4) . ?
N3 C13 1.49(4) 14_544 ?
N3 C13 1.27(4) . ?
N2 N2 0.71(6) 5_565 ?
N2 C8 1.37(4) . ?
N2 C8 1.69(4) 5_565 ?
N2 C7 1.35(4) . ?
N2 C7 1.73(4) 5_565 ?
C7 C7 1.79(7) 5_565 ?
C11A C12 1.31(4) . ?
C12 C13 1.45(5) . ?
C13 C13 1.21(7) 14_544 ?

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 O1 72.7(4) 5_565 . ?
O1 Dy1 O2 75.1(4) 5_565 11_564 ?
O1 Dy1 O2 142.4(5) . 11_564 ?
O1 Dy1 O2 75.1(4) . 14_545 ?
O1 Dy1 O2 142.4(5) 5_565 14_545 ?
O1 Dy1 O3 157.6(5) 5_565 5_565 ?
O1 Dy1 O3 157.6(5) . . ?
O1 Dy1 O3 127.8(5) 5_565 . ?
O1 Dy1 O3 127.8(5) . 5_565 ?
O4 Dy1 O1 91.6(3) 5_565 5_565 ?
O4 Dy1 O1 82.6(3) 5_565 . ?
O4 Dy1 O1 91.5(3) . . ?
O4 Dy1 O1 82.6(3) . 5_565 ?
O4 Dy1 O4 172.8(5) 5_565 . ?
O4 Dy1 O2 79.4(3) . 14_545 ?
O4 Dy1 O2 103.1(3) . 11_564 ?
O4 Dy1 O2 103.1(3) 5_565 14_545 ?
O4 Dy1 O2 79.4(3) 5_565 11_564 ?
O4 Dy1 O3 83.3(6) 5_565 5_565 ?
O4 Dy1 O3 83.3(6) . . ?
O4 Dy1 O3 103.7(6) 5_565 . ?
O4 Dy1 O3 103.7(6) . 5_565 ?
O2 Dy1 O2 141.1(7) 14_545 11_564 ?
O2 Dy1 O3 82.4(5) 14_545 . ?
O2 Dy1 O3 82.4(5) 11_564 5_565 ?
O2 Dy1 O3 59.8(6) 11_564 . ?
O2 Dy1 O3 59.8(6) 14_545 5_565 ?
O3 Dy1 O3 34.9(9) . 5_565 ?
Cu1 I1 Cu1 59.58(4) 2_566 . ?
Cu1 I1 Cu1 61.22(4) 2_566 4_656 ?
Cu1 I1 Cu1 58.38(4) . 4_656 ?
I1 Cu1 I1 116.59(5) 4_656 . ?
I1 Cu1 I1 113.29(4) . 2_566 ?
I1 Cu1 I1 109.04(4) 4_656 2_566 ?
I1 Cu1 Cu1 61.16(4) 4_656 3_665 ?
I1 Cu1 Cu1 107.83(3) . 3_665 ?
I1 Cu1 Cu1 57.62(4) 2_566 3_665 ?
Cu1 Cu1 I1 108.81(4) 4_656 2_566 ?
Cu1 Cu1 I1 59.54(4) 2_566 2_566 ?
Cu1 Cu1 I1 60.80(4) 4_656 4_656 ?
Cu1 Cu1 I1 62.08(5) 4_656 . ?
Cu1 Cu1 I1 111.87(4) 2_566 4_656 ?
Cu1 Cu1 I1 59.62(5) 2_566 . ?
Cu1 Cu1 Cu1 58.73(2) 4_656 3_665 ?
Cu1 Cu1 Cu1 58.73(2) 2_566 3_665 ?
Cu1 Cu1 Cu1 62.54(5) 2_566 4_656 ?
N1 Cu1 I1 98.6(3) . 2_566 ?
N1 Cu1 I1 111.3(2) . 4_656 ?
N1 Cu1 I1 106.5(2) . . ?
N1 Cu1 Cu1 152.6(3) . 4_656 ?
N1 Cu1 Cu1 144.0(2) . 3_665 ?
N1 Cu1 Cu1 136.1(3) . 2_566 ?
C1 O1 Dy1 146.8(10) . . ?
C9 O4 Dy1 146.2(8) . . ?
C6 N1 Cu1 121.4(6) . . ?
C6 N1 C5 115.7(9) . . ?
C5 N1 Cu1 122.3(7) . . ?
C1 O2 Dy1 126.4(9) . 11_565 ?
C4 C3 C2 118.4(10) . . ?
C3 C2 C6 118.7(9) . . ?
C3 C2 C1 121.5(9) . . ?
C6 C2 C1 119.8(9) . . ?
N1 C6 C2 123.8(8) . . ?
C3 C4 C5 119.1(10) . . ?
O1 C1 C2 118.1(9) . . ?
O2 C1 O1 123.6(10) . . ?
O2 C1 C2 117.9(10) . . ?
N1 C5 C4 124.4(9) . . ?
O4 C9 O4 126.6(13) . 14_544 ?
O4 C9 C10 116.7(7) . . ?
O4 C9 C10 116.7(7) 14_544 . ?
C9 C10 C11A 115.0(15) . 14_544 ?
C9 C10 C11A 115.0(15) . . ?
C11B C10 C9 123.1(16) . . ?
C11B C10 C9 123.1(16) 14_544 . ?
C11B C10 C11A 116.1(19) 14_544 . ?
C11B C10 C11A 25.7(19) . . ?
C11A C10 C11A 130(3) 14_544 . ?
C10 C11B N3 122(3) . . ?
C10 C11B C12 124(3) . . ?
N3 C11B C12 43.3(18) . . ?
C11A C11B C10 93(5) . . ?
C11A C11B N3 102(6) . . ?
C11A C11B C12 59(5) . . ?
O3 O3 Dy1 72.5(5) 5_565 . ?
O3 O3 C7 42.8(13) 5_565 5_565 ?
C7 O3 Dy1 107.3(13) 5_565 . ?
C7 O3 Dy1 135(2) . . ?
C7 O3 O3 82(2) . 5_565 ?
C7 O3 C7 73(3) . 5_565 ?
C11B N3 C11A 23.0(19) . . ?
C11B N3 C13 115(3) . 14_544 ?
C12 N3 C11B 75(3) . . ?
C12 N3 C11A 52(2) . . ?
C12 N3 C13 76(3) . . ?
C12 N3 C13 126(3) . 14_544 ?
C13 N3 C11B 115(3) . . ?
C13 N3 C11A 123(2) 14_544 . ?
C13 N3 C11A 102(3) . . ?
C13 N3 C13 51(3) . 14_544 ?
N2 N2 C8 51(5) 5_565 5_565 ?
N2 N2 C8 105(6) 5_565 . ?
N2 N2 C7 110(3) 5_565 . ?
N2 N2 C7 47(2) 5_565 5_565 ?
C8 N2 C8 110(2) . 5_565 ?
C8 N2 C7 77.6(18) 5_565 5_565 ?
C8 N2 C7 138(3) . 5_565 ?
C7 N2 C8 144(3) . 5_565 ?
C7 N2 C8 104(3) . . ?
C7 N2 C7 70(3) . 5_565 ?
N2 C8 N2 24(2) . 5_565 ?
O3 C7 O3 55.4(19) . 5_565 ?
O3 C7 N2 109(3) . 5_565 ?
O3 C7 N2 120(3) . . ?
O3 C7 C7 67(2) . 5_565 ?
O3 C7 C7 39.4(13) 5_565 5_565 ?
N2 C7 O3 79.0(18) 5_565 5_565 ?
N2 C7 O3 101(3) . 5_565 ?
N2 C7 N2 23(2) . 5_565 ?
N2 C7 C7 45.0(14) 5_565 5_565 ?
N2 C7 C7 65.0(19) . 5_565 ?
C10 C11A N3 97(2) . . ?
C11B C11A C10 62(4) . . ?
C11B C11A N3 55(5) . . ?
C11B C11A C12 95(6) . . ?
C12 C11A C10 126(3) . . ?
C12 C11A N3 40.5(19) . . ?
N3 C12 C11B 62(3) . . ?
N3 C12 C11A 87(3) . . ?
N3 C12 C13 58(3) . . ?
C11A C12 C11B 26(2) . . ?
C11A C12 C13 113(3) . . ?
C13 C12 C11B 99(3) . . ?
N3 C13 C12 46.1(19) . . ?
C13 C13 N3 74(3) 14_544 . ?
C13 C13 C12 119(3) 14_544 . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 1883656'
loop_
_audit_author_name
_audit_author_address
'Zhilei Wu'
;Hebei University
China
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-06-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT315_2                   
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C32 Check
RESPONSE: The free DMF molecule in 2 is disordered, so its hydrogen atoms cannot be generated.
;
_vrf_PLAT315_2_2                 
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C33 Check
RESPONSE: The free DMF molecule in 2 is disordered, so its hydrogen atoms cannot be generated.
;
# Added during the CSD deposition process: Wednesday 05 June 2019 03:53 PM
# end Validation Reply Form

_audit_creation_date             2018-11-30
_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         
'C48 H52 Cu2 Gd2 I2 N10 O16, 4(C3 H7 N O), 0.5(C6 N2 O2)'
_chemical_formula_sum            'C63 H80 Cu2 Gd2 I2 N15 O21'
_chemical_formula_weight         2078.80
_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'
Cu Cu 0.3201 1.2651 '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'
I I -0.4742 1.8119 '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                   12.9904(5)
_cell_length_b                   13.0609(5)
_cell_length_c                   13.4710(6)
_cell_angle_alpha                65.919(2)
_cell_angle_beta                 86.020(2)
_cell_angle_gamma                82.341(2)
_cell_volume                     2067.76(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0721 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8310.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1023
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.198
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5735
_reflns_number_total             7290
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         7290
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.056
_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)+(0.0273P)²+1.5986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0679
_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
Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(N8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: O11(0.5) C32(0.5) C31(0.5) C33(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C5(H5), C3(H3), C6(H6), C7(H7), C4(H4), C22(H22), C15(H15),
 C11(H11), C8(H8), C18(H18), C10(H10), C16(H16), C17(H17), C28(H28), C25(H25)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C)
;
_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
Gd1 Gd 0.50576(2) 0.58637(2) 0.60678(2) 0.01583(7) Uani 1 1 d . . . . .
I1 I 1.02906(2) -0.12298(2) 0.91720(2) 0.02382(9) Uani 1 1 d . . . . .
Cu1 Cu 1.01703(4) 0.08261(4) 0.90804(4) 0.02012(13) Uani 1 1 d . . . . .
O4 O 0.6119(2) 0.4449(2) 0.5776(2) 0.0213(7) Uani 1 1 d . . . . .
O1 O 1.4310(2) 0.3256(2) 0.5745(2) 0.0226(7) Uani 1 1 d . . . . .
O6 O 0.5274(3) 0.7767(3) 0.5888(3) 0.0340(8) Uani 1 1 d . . . . .
O2 O 1.3994(2) 0.4369(2) 0.6664(2) 0.0221(7) Uani 1 1 d . . . . .
O3 O 0.6472(2) 0.3243(2) 0.4982(2) 0.0208(7) Uani 1 1 d . . . . .
O8 O 0.5592(2) 0.4782(3) 0.7918(2) 0.0260(8) Uani 1 1 d . . . . .
O7 O 0.3782(2) 0.6325(3) 0.7252(2) 0.0246(7) Uani 1 1 d . . . . .
O5 O 0.6706(3) 0.6527(3) 0.6242(3) 0.0363(9) Uani 1 1 d . . . . .
N1 N 1.1488(3) 0.1547(3) 0.8382(3) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.9039(3) 0.1754(3) 0.7968(3) 0.0231(9) Uani 1 1 d . . . . .
N4 N 0.2266(3) 0.7456(3) 0.7114(3) 0.0290(10) Uani 1 1 d . . . . .
C12 C 0.6632(3) 0.3611(4) 0.5680(3) 0.0186(10) Uani 1 1 d . . . . .
C2 C 1.3044(3) 0.2819(4) 0.7155(3) 0.0179(10) Uani 1 1 d . . . . .
N5 N 0.5385(3) 0.3826(3) 0.9733(3) 0.0291(10) Uani 1 1 d . . . . .
N7 N 0.8677(4) 0.5479(4) 0.9168(4) 0.0415(12) Uani 1 1 d . . . . .
N3 N 0.8107(4) 1.0203(4) 0.5434(4) 0.0454(13) Uani 1 1 d . . . . .
C13 C 0.6254(4) 0.7518(4) 0.6000(4) 0.0307(12) Uani 1 1 d . . . . .
N6 N 0.6410(4) 0.0478(4) 0.8970(4) 0.0507(14) Uani 1 1 d . . . . .
C24 C 0.6452(4) 0.3865(5) 0.9968(4) 0.0422(14) Uani 1 1 d . . . . .
H24A H 0.684350 0.314089 1.012251 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.646059 0.405136 1.058639 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.675594 0.442725 0.934971 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.2830(4) 0.6549(4) 0.7092(4) 0.0268(11) Uani 1 1 d . . . . .
H19 H 0.249425 0.604079 0.694668 0.032 Uiso 1 1 calc R . . . .
O10 O 0.8311(4) 0.5179(4) 1.0913(4) 0.0807(16) Uani 1 1 d . . . . .
C5 C 1.2062(3) 0.1259(4) 0.7654(4) 0.0240(11) Uani 1 1 d . . . . .
H5 H 1.192962 0.062062 0.756265 0.029 Uiso 1 1 calc R . . . .
C3 C 1.2463(3) 0.3113(4) 0.7920(4) 0.0257(11) Uani 1 1 d . . . . .
H3 H 1.258631 0.374094 0.803500 0.031 Uiso 1 1 calc R . . . .
C14 C 0.6907(4) 0.8453(4) 0.5818(4) 0.0307(12) Uani 1 1 d . . . . .
C6 C 1.2843(3) 0.1863(4) 0.7030(4) 0.0231(10) Uani 1 1 d . . . . .
H6 H 1.322787 0.163097 0.653442 0.028 Uiso 1 1 calc R . . . .
C7 C 0.8338(4) 0.2519(4) 0.8128(4) 0.0312(12) Uani 1 1 d . . . . .
H7 H 0.837047 0.262721 0.876574 0.037 Uiso 1 1 calc R . . . .
C4 C 1.1697(4) 0.2462(4) 0.8509(4) 0.0248(11) Uani 1 1 d . . . . .
H4 H 1.130811 0.266855 0.901831 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5053(4) 0.4272(4) 0.8726(4) 0.0286(12) Uani 1 1 d . . . . .
H22 H 0.437341 0.419996 0.861290 0.034 Uiso 1 1 calc R . . . .
C20 C 0.2746(4) 0.8311(4) 0.7295(4) 0.0387(13) Uani 1 1 d . . . . .
H20A H 0.259167 0.824920 0.802349 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.247803 0.904736 0.678745 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.348506 0.819880 0.719465 0.058 Uiso 1 1 calc GR . . . .
C1 C 1.3857(3) 0.3547(4) 0.6464(3) 0.0207(10) Uani 1 1 d . . . . .
C21 C 0.1149(4) 0.7651(5) 0.6925(5) 0.0436(15) Uani 1 1 d . . . . .
H21A H 0.099269 0.833640 0.629271 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.078427 0.771556 0.754559 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.093654 0.703014 0.681398 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.7974(4) 0.8284(5) 0.5741(4) 0.0399(14) Uani 1 1 d . . . . .
H15 H 0.831203 0.757944 0.582658 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8989(4) 0.1620(4) 0.7034(4) 0.0276(11) Uani 1 1 d . . . . .
H11 H 0.948084 0.110367 0.689996 0.033 Uiso 1 1 calc R . . . .
C8 C 0.7567(4) 0.3161(4) 0.7399(4) 0.0285(12) Uani 1 1 d . . . . .
H8 H 0.709919 0.369345 0.753711 0.034 Uiso 1 1 calc R . . . .
C9 C 0.7511(3) 0.2988(4) 0.6460(4) 0.0189(10) Uani 1 1 d . . . . .
C18 C 0.6445(4) 0.9521(4) 0.5693(4) 0.0347(13) Uani 1 1 d . . . . .
H18 H 0.572600 0.967070 0.572903 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8242(3) 0.2214(4) 0.6272(4) 0.0242(11) Uani 1 1 d . . . . .
H10 H 0.822818 0.209703 0.563664 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8533(4) 0.9180(5) 0.5533(5) 0.0461(15) Uani 1 1 d . . . . .
H16 H 0.925050 0.906264 0.545894 0.055 Uiso 1 1 calc R . . . .
C23 C 0.4741(5) 0.3178(5) 1.0651(4) 0.0488(16) Uani 1 1 d . . . . .
H23A H 0.502706 0.239865 1.094232 0.073 Uiso 1 1 calc GR . . . .
H23B H 0.404772 0.324380 1.040995 0.073 Uiso 1 1 calc GR . . . .
H23C H 0.472589 0.346592 1.120429 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.7072(5) 1.0355(5) 0.5516(5) 0.0426(14) Uani 1 1 d . . . . .
H17 H 0.675693 1.106179 0.545071 0.051 Uiso 1 1 calc R . . . .
C28 C 0.8637(5) 0.4869(5) 1.0222(5) 0.0466(15) Uani 1 1 d . . . . .
H28 H 0.889114 0.410926 1.045255 0.056 Uiso 1 1 calc R . . . .
C30 C 0.9078(6) 0.5012(7) 0.8402(6) 0.087(3) Uani 1 1 d . . . . .
H30A H 0.965897 0.538927 0.801077 0.130 Uiso 1 1 calc GR . . . .
H30B H 0.854551 0.511316 0.789981 0.130 Uiso 1 1 calc GR . . . .
H30C H 0.929859 0.422096 0.878340 0.130 Uiso 1 1 calc GR . . . .
C29 C 0.8276(5) 0.6663(6) 0.8733(6) 0.074(2) Uani 1 1 d . . . . .
H29A H 0.771105 0.679244 0.825741 0.111 Uiso 1 1 calc GR . . . .
H29B H 0.881712 0.710764 0.833411 0.111 Uiso 1 1 calc GR . . . .
H29C H 0.803338 0.687580 0.931974 0.111 Uiso 1 1 calc GR . . . .
O9 O 0.6284(5) 0.1319(5) 1.0152(5) 0.104(2) Uani 1 1 d . . . . .
C25 C 0.6756(5) 0.0693(5) 0.9764(6) 0.0575(18) Uani 1 1 d . . . . .
H25 H 0.740558 0.034044 1.004303 0.069 Uiso 1 1 calc R . . . .
C27 C 0.7015(5) -0.0296(6) 0.8595(6) 0.072(2) Uani 1 1 d . . . . .
H27A H 0.766732 -0.054504 0.896052 0.108 Uiso 1 1 calc GR . . . .
H27B H 0.713619 0.007188 0.782501 0.108 Uiso 1 1 calc GR . . . .
H27C H 0.664578 -0.093524 0.874620 0.108 Uiso 1 1 calc GR . . . .
C26 C 0.5419(5) 0.0991(7) 0.8475(7) 0.104(3) Uani 1 1 d . . . . .
H26A H 0.495356 0.042411 0.866448 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.550800 0.133294 0.769886 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.513363 0.155737 0.873131 0.156 Uiso 1 1 calc GR . . . .
N8 N 1.000000 0.500000 0.500000 0.081(3) Uani 1 2 d S TU P . .
O11 O 1.0040(10) 0.6235(11) 0.5826(10) 0.107(4) Uani 0.5 1 d . U . . .
C32 C 0.9348(15) 0.4669(17) 0.4252(15) 0.094(5) Uani 0.5 1 d . U . . .
C31 C 0.9285(19) 0.5837(18) 0.5204(19) 0.116(7) Uani 0.5 1 d . U . . .
C33 C 1.091(2) 0.451(2) 0.537(2) 0.133(8) Uani 0.5 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.304(3) . ?
Gd1 O1 2.376(3) 2_766 ?
Gd1 O6 2.450(3) . ?
Gd1 O2 2.377(3) 1_455 ?
Gd1 O3 2.394(3) 2_666 ?
Gd1 O8 2.407(3) . ?
Gd1 O7 2.409(3) . ?
Gd1 O5 2.475(3) . ?
Gd1 C13 2.794(5) . ?
I1 Cu1 2.6290(6) 2_757 ?
I1 Cu1 2.6211(6) . ?
Cu1 Cu1 2.5943(10) 2_757 ?
Cu1 N1 2.045(3) . ?
Cu1 N2 2.055(4) . ?
O4 C12 1.251(5) . ?
O1 C1 1.260(5) . ?
O6 C13 1.275(6) . ?
O2 C1 1.245(5) . ?
O3 C12 1.258(5) . ?
O8 C22 1.244(5) . ?
O7 C19 1.245(5) . ?
O5 C13 1.268(6) . ?
N1 C5 1.335(6) . ?
N1 C4 1.338(6) . ?
N2 C7 1.334(6) . ?
N2 C11 1.346(6) . ?
N4 C19 1.317(6) . ?
N4 C20 1.458(6) . ?
N4 C21 1.461(6) . ?
C12 C9 1.514(6) . ?
C2 C3 1.384(6) . ?
C2 C6 1.386(6) . ?
C2 C1 1.515(6) . ?
N5 C24 1.455(6) . ?
N5 C22 1.316(6) . ?
N5 C23 1.462(6) . ?
N7 C28 1.316(7) . ?
N7 C30 1.436(8) . ?
N7 C29 1.448(8) . ?
N3 C16 1.332(7) . ?
N3 C17 1.336(7) . ?
C13 C14 1.508(6) . ?
N6 C25 1.330(8) . ?
N6 C27 1.430(8) . ?
N6 C26 1.441(8) . ?
O10 C28 1.191(7) . ?
C5 C6 1.384(6) . ?
C3 C4 1.382(6) . ?
C14 C15 1.378(7) . ?
C14 C18 1.391(7) . ?
C7 C8 1.383(6) . ?
C15 C16 1.380(7) . ?
C11 C10 1.374(6) . ?
C8 C9 1.381(6) . ?
C9 C10 1.381(6) . ?
C18 C17 1.380(7) . ?
O9 C25 1.220(8) . ?
N8 C32 1.579(19) 2_766 ?
N8 C32 1.579(19) . ?
N8 C31 1.44(2) 2_766 ?
N8 C31 1.44(2) . ?
N8 C33 1.30(2) . ?
N8 C33 1.30(2) 2_766 ?
O11 C32 1.37(2) 2_766 ?
O11 C31 1.60(3) . ?
C32 C31 1.90(3) 2_766 ?
C32 C33 1.35(3) 2_766 ?
C31 C33 1.11(3) 2_766 ?

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
O4 Gd1 O1 75.42(10) . 2_766 ?
O4 Gd1 O6 134.72(11) . . ?
O4 Gd1 O2 77.44(10) . 1_455 ?
O4 Gd1 O3 120.96(10) . 2_666 ?
O4 Gd1 O8 82.50(10) . . ?
O4 Gd1 O7 146.11(10) . . ?
O4 Gd1 O5 84.59(11) . . ?
O4 Gd1 C13 109.32(14) . . ?
O1 Gd1 O6 76.66(11) 2_766 . ?
O1 Gd1 O2 124.08(10) 2_766 1_455 ?
O1 Gd1 O3 75.58(10) 2_766 2_666 ?
O1 Gd1 O8 143.34(10) 2_766 . ?
O1 Gd1 O7 137.68(10) 2_766 . ?
O1 Gd1 O5 75.20(11) 2_766 . ?
O1 Gd1 C13 72.50(12) 2_766 . ?
O6 Gd1 O5 54.02(11) . . ?
O6 Gd1 C13 27.14(13) . . ?
O2 Gd1 O6 147.64(11) 1_455 . ?
O2 Gd1 O3 78.18(10) 1_455 2_666 ?
O2 Gd1 O8 77.58(10) 1_455 . ?
O2 Gd1 O7 75.89(11) 1_455 . ?
O2 Gd1 O5 147.94(11) 1_455 . ?
O2 Gd1 C13 163.41(12) 1_455 . ?
O3 Gd1 O6 84.83(11) 2_666 . ?
O3 Gd1 O8 141.01(10) 2_666 . ?
O3 Gd1 O7 73.09(10) 2_666 . ?
O3 Gd1 O5 133.82(10) 2_666 . ?
O3 Gd1 C13 109.15(13) 2_666 . ?
O8 Gd1 O6 100.14(11) . . ?
O8 Gd1 O7 71.67(10) . . ?
O8 Gd1 O5 73.88(11) . . ?
O8 Gd1 C13 88.13(13) . . ?
O7 Gd1 O6 72.88(11) . . ?
O7 Gd1 O5 107.97(12) . . ?
O7 Gd1 C13 91.75(13) . . ?
O5 Gd1 C13 26.98(13) . . ?
Cu1 I1 Cu1 59.23(2) . 2_757 ?
I1 Cu1 I1 120.77(2) . 2_757 ?
Cu1 Cu1 I1 60.23(2) 2_757 2_757 ?
Cu1 Cu1 I1 60.54(2) 2_757 . ?
N1 Cu1 I1 108.18(11) . 2_757 ?
N1 Cu1 I1 110.60(11) . . ?
N1 Cu1 Cu1 132.20(11) . 2_757 ?
N1 Cu1 N2 103.69(14) . . ?
N2 Cu1 I1 105.56(11) . . ?
N2 Cu1 I1 106.61(11) . 2_757 ?
N2 Cu1 Cu1 124.11(11) . 2_757 ?
C12 O4 Gd1 174.0(3) . . ?
C1 O1 Gd1 138.1(3) . 2_766 ?
C13 O6 Gd1 91.6(3) . . ?
C1 O2 Gd1 139.4(3) . 1_655 ?
C12 O3 Gd1 114.7(3) . 2_666 ?
C22 O8 Gd1 128.6(3) . . ?
C19 O7 Gd1 125.5(3) . . ?
C13 O5 Gd1 90.7(3) . . ?
C5 N1 Cu1 122.2(3) . . ?
C5 N1 C4 117.4(4) . . ?
C4 N1 Cu1 119.4(3) . . ?
C7 N2 Cu1 122.0(3) . . ?
C7 N2 C11 117.3(4) . . ?
C11 N2 Cu1 120.7(3) . . ?
C19 N4 C20 120.8(4) . . ?
C19 N4 C21 121.1(4) . . ?
C20 N4 C21 118.1(4) . . ?
O4 C12 O3 124.9(4) . . ?
O4 C12 C9 118.0(4) . . ?
O3 C12 C9 117.2(4) . . ?
C3 C2 C6 118.2(4) . . ?
C3 C2 C1 120.2(4) . . ?
C6 C2 C1 121.6(4) . . ?
C24 N5 C23 116.7(4) . . ?
C22 N5 C24 120.9(4) . . ?
C22 N5 C23 122.1(4) . . ?
C28 N7 C30 122.6(6) . . ?
C28 N7 C29 120.1(6) . . ?
C30 N7 C29 117.2(6) . . ?
C16 N3 C17 116.6(5) . . ?
O6 C13 Gd1 61.2(2) . . ?
O6 C13 C14 118.3(5) . . ?
O5 C13 Gd1 62.3(2) . . ?
O5 C13 O6 123.2(4) . . ?
O5 C13 C14 118.5(5) . . ?
C14 C13 Gd1 173.2(3) . . ?
C25 N6 C27 120.3(6) . . ?
C25 N6 C26 121.9(7) . . ?
C27 N6 C26 117.8(7) . . ?
O7 C19 N4 124.6(5) . . ?
N1 C5 C6 123.3(4) . . ?
C4 C3 C2 119.1(4) . . ?
C15 C14 C13 121.1(5) . . ?
C15 C14 C18 118.2(5) . . ?
C18 C14 C13 120.7(5) . . ?
C5 C6 C2 118.9(4) . . ?
N2 C7 C8 123.7(4) . . ?
N1 C4 C3 123.1(4) . . ?
O8 C22 N5 124.2(5) . . ?
O1 C1 C2 116.2(4) . . ?
O2 C1 O1 127.5(4) . . ?
O2 C1 C2 116.3(4) . . ?
C14 C15 C16 118.7(5) . . ?
N2 C11 C10 122.8(4) . . ?
C9 C8 C7 118.1(4) . . ?
C8 C9 C12 119.8(4) . . ?
C10 C9 C12 121.2(4) . . ?
C10 C9 C8 119.0(4) . . ?
C17 C18 C14 118.8(5) . . ?
C11 C10 C9 119.1(4) . . ?
N3 C16 C15 124.1(5) . . ?
N3 C17 C18 123.6(5) . . ?
O10 C28 N7 127.4(6) . . ?
O9 C25 N6 124.8(7) . . ?
C32 N8 C32 180.0(13) 2_766 . ?
C31 N8 C32 102.2(12) . . ?
C31 N8 C32 77.8(12) . 2_766 ?
C31 N8 C32 102.2(12) 2_766 2_766 ?
C31 N8 C32 77.8(12) 2_766 . ?
C31 N8 C31 180.0 . 2_766 ?
C33 N8 C32 55.0(13) . 2_766 ?
C33 N8 C32 55.0(13) 2_766 . ?
C33 N8 C32 125.0(13) 2_766 2_766 ?
C33 N8 C32 125.0(13) . . ?
C33 N8 C31 132.5(13) . . ?
C33 N8 C31 47.5(13) 2_766 . ?
C33 N8 C31 47.5(13) . 2_766 ?
C33 N8 C31 132.5(13) 2_766 2_766 ?
C33 N8 C33 180.0 2_766 . ?
C32 O11 C31 79.2(13) 2_766 . ?
N8 C32 C31 47.8(9) . 2_766 ?
O11 C32 N8 103.0(13) 2_766 . ?
O11 C32 C31 55.7(11) 2_766 2_766 ?
C33 C32 N8 51.8(13) 2_766 . ?
C33 C32 O11 155(2) 2_766 2_766 ?
C33 C32 C31 99.5(17) 2_766 2_766 ?
N8 C31 O11 99.1(15) . . ?
N8 C31 C32 54.4(10) . 2_766 ?
O11 C31 C32 45.1(10) . 2_766 ?
C33 C31 N8 59.5(18) 2_766 . ?
C33 C31 O11 155(3) 2_766 . ?
C33 C31 C32 114(2) 2_766 2_766 ?
N8 C33 C32 73.1(17) . 2_766 ?
C31 C33 N8 73(2) 2_766 . ?
C31 C33 C32 145(3) 2_766 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
