# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1444102'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          none
_chemical_formula_moiety         'C21 H20 Cu Gd I N4 O7.50'
_chemical_formula_sum            'C21 H20 Cu Gd I N4 O7.50'
_chemical_formula_weight         796.10

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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   8.5269(17)
_cell_length_b                   26.774(5)
_cell_length_c                   12.050(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                90
_cell_volume                     2652.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4772
_cell_measurement_theta_min      1.753
_cell_measurement_theta_max      25.040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    4.492
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_T_max  0.4578
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14812
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.753
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4772
_reflns_number_gt                3980
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+15.6673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4772
_refine_ls_number_parameters     320
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.21817(4) 0.48156(2) 0.48323(3) 0.01973(14) Uani 1 1 d . . . . .
Cu1 Cu -0.09441(14) 0.30212(4) -0.01073(9) 0.0327(3) Uani 1 1 d . . . . .
I1 I 0.13166(11) 0.2500 0.14925(7) 0.0341(2) Uani 1 2 d S T P . .
I2 I -0.31800(11) 0.2500 -0.16825(7) 0.0340(2) Uani 1 2 d S T P . .
O1 O 0.0106(7) 0.4408(2) 0.3419(5) 0.0300(13) Uani 1 1 d . . . . .
O2 O -0.2178(7) 0.4484(2) 0.3993(5) 0.0324(14) Uani 1 1 d . . . . .
O3 O 0.0465(7) 0.4569(2) 0.5963(5) 0.0271(13) Uani 1 1 d . . . . .
O4 O -0.1764(7) 0.4487(2) 0.6514(5) 0.0339(14) Uani 1 1 d . . . . .
O5 O 0.4267(7) 0.4682(2) 0.6578(5) 0.0356(15) Uani 1 1 d . . . . .
O6 O 0.5882(8) 0.5260(2) 0.6186(5) 0.0368(15) Uani 1 1 d . . . . .
O7 O 0.2850(9) 0.3937(3) 0.4923(6) 0.0451(17) Uani 1 1 d . . . . .
N1 N -0.2163(9) 0.3376(3) 0.0912(6) 0.0301(16) Uani 1 1 d . . . . .
N2 N 0.0326(9) 0.3385(3) 0.8902(6) 0.0295(16) Uani 1 1 d . . . . .
N3 N 0.8201(18) 0.5376(5) 0.9731(12) 0.092(4) Uani 1 1 d . U . . .
N4 N 0.478(3) 0.3345(8) 0.4987(18) 0.059(3) Uani 0.5 1 d . U P . .
C1 C -0.1418(11) 0.3710(3) 0.1743(7) 0.0298(19) Uani 1 1 d . . . . .
H1 H -0.0334 0.3789 0.1815 0.036 Uiso 1 1 calc R U . . .
C2 C -0.2197(9) 0.3934(3) 0.2478(7) 0.0248(17) Uani 1 1 d . . . . .
C3 C -0.3807(11) 0.3816(4) 0.2377(9) 0.039(2) Uani 1 1 d . . . . .
H3 H -0.4375 0.3969 0.2845 0.047 Uiso 1 1 calc R U . . .
C4 C -0.4556(13) 0.3466(5) 0.1565(11) 0.056(3) Uani 1 1 d . . . . .
H4 H -0.5628 0.3374 0.1500 0.067 Uiso 1 1 calc R U . . .
C5 C -0.3717(13) 0.3253(4) 0.0848(10) 0.047(3) Uani 1 1 d . . . . .
H5 H -0.4239 0.3018 0.0307 0.056 Uiso 1 1 calc R U . . .
C6 C -0.1352(10) 0.4302(3) 0.3364(7) 0.0273(18) Uani 1 1 d . . . . .
C7 C -0.0362(10) 0.3734(3) 0.8118(7) 0.0278(18) Uani 1 1 d . . . . .
H7 H -0.1435 0.3825 0.8051 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0466(9) 0.3965(3) 0.7402(7) 0.0238(17) Uani 1 1 d . . . . .
C9 C 0.2061(11) 0.3823(4) 0.7498(9) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.2648 0.3971 0.7036 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2768(12) 0.3460(4) 0.8284(8) 0.043(3) Uani 1 1 d . . . . .
H10 H 0.3829 0.3354 0.8353 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1857(11) 0.3258(4) 0.8965(8) 0.036(2) Uani 1 1 d . . . . .
H11 H 0.2343 0.3017 0.9502 0.044 Uiso 1 1 calc R U . . .
C12 C -0.0322(10) 0.4362(3) 0.6581(7) 0.0254(18) Uani 1 1 d . . . . .
C13 C 0.7421(14) 0.5358(5) 0.8560(9) 0.051(3) Uani 1 1 d . . . . .
H13 H 0.7666 0.5595 0.8069 0.061 Uiso 1 1 calc R U . . .
C14 C 0.6311(11) 0.4999(4) 0.8126(7) 0.0302(19) Uani 1 1 d . . . . .
C15 C 0.6001(17) 0.4653(5) 0.8901(10) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.5209 0.4412 0.8616 0.073 Uiso 1 1 calc R U . . .
C16 C 0.674(2) 0.4640(6) 1.0004(9) 0.076(4) Uani 1 1 d . . . . .
H16 H 0.6553 0.4386 1.0479 0.091 Uiso 1 1 calc R U . . .
C17 C 0.776(2) 0.5004(8) 1.0404(11) 0.095(6) Uani 1 1 d . . . . .
H17 H 0.8227 0.5016 1.1194 0.114 Uiso 1 1 calc R U . . .
C18 C 0.5433(10) 0.4973(3) 0.6887(7) 0.0282(19) Uani 1 1 d . . . . .
C19 C 0.437(3) 0.3749(10) 0.503(2) 0.059(3) Uani 0.5 1 d . U P . .
H19 H 0.5194 0.3986 0.5152 0.071 Uiso 0.5 1 calc R U P . .
C20 C 0.648(3) 0.3179(10) 0.530(2) 0.059(3) Uani 0.5 1 d . U P . .
H20A H 0.7185 0.3462 0.5510 0.089 Uiso 0.5 1 calc R U P . .
H20B H 0.6710 0.3012 0.4655 0.089 Uiso 0.5 1 calc R U P . .
H20C H 0.6657 0.2952 0.5939 0.089 Uiso 0.5 1 calc R U P . .
C21 C 0.370(3) 0.2935(9) 0.492(2) 0.059(3) Uani 0.5 1 d . U P . .
H21A H 0.3842 0.2795 0.5672 0.089 Uiso 0.5 1 calc R U P . .
H21B H 0.3935 0.2686 0.4413 0.089 Uiso 0.5 1 calc R U P . .
H21C H 0.2601 0.3048 0.4628 0.089 Uiso 0.5 1 calc R U P . .
O8 O 0.052(3) 0.3251(10) 0.491(2) 0.103(3) Uani 0.5 1 d . U P . .
N5 N -0.032(3) 0.2500 0.4918(19) 0.103(3) Uani 1 2 d S TU P . .
C22 C -0.037(2) 0.2927(7) 0.4337(16) 0.103(3) Uani 1 1 d . U . . .
H22A H -0.0033 0.2864 0.3641 0.124 Uiso 1 1 calc R U . . .
H22B H -0.1478 0.3050 0.4113 0.124 Uiso 1 1 calc R U . . .
C23 C 0.003(3) 0.2500 0.617(2) 0.103(3) Uani 1 2 d S TU P . .
H23A H 0.1121 0.2619 0.6499 0.154 Uiso 0.5 1 calc R U P . .
H23B H -0.0065 0.2166 0.6439 0.154 Uiso 0.5 1 calc R U P . .
H23C H -0.0723 0.2715 0.6406 0.154 Uiso 0.5 1 calc R U P . .


_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 O6 2.312(6) 3_666 ?
Gd1 O3 2.343(5) . ?
Gd1 O2 2.349(6) 3_566 ?
Gd1 O1 2.372(6) . ?
Gd1 O5 2.394(6) . ?
Gd1 O7 2.416(7) . ?
Gd1 O4 2.437(6) 3_566 ?
Gd1 O3 2.753(6) 3_566 ?
Gd1 C12 2.972(9) 3_566 ?
Gd1 Gd1 3.9723(10) 3_566 ?
Cu1 N1 2.042(7) . ?
Cu1 N2 2.058(7) 1_554 ?
Cu1 I2 2.6956(15) . ?
Cu1 I1 2.7219(15) . ?
Cu1 Cu1 2.791(2) 4_565 ?
I1 Cu1 2.7220(15) 4_565 ?
I2 Cu1 2.6956(15) 4_565 ?
O1 C6 1.260(10) . ?
O2 C6 1.262(10) . ?
O2 Gd1 2.349(6) 3_566 ?
O3 C12 1.257(9) . ?
O3 Gd1 2.753(6) 3_566 ?
O4 C12 1.256(10) . ?
O4 Gd1 2.437(6) 3_566 ?
O5 C18 1.239(11) . ?
O6 C18 1.275(11) . ?
O6 Gd1 2.312(6) 3_666 ?
O7 C19 1.36(3) . ?
N1 C5 1.348(12) . ?
N1 C1 1.365(11) . ?
N2 C11 1.332(12) . ?
N2 C7 1.347(11) . ?
N2 Cu1 2.058(7) 1_556 ?
N3 C13 1.392(17) . ?
N3 C17 1.40(2) . ?
N4 C19 1.14(3) . ?
N4 C21 1.42(3) . ?
N4 C20 1.47(3) . ?
C1 C2 1.378(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(12) . ?
C2 C6 1.490(11) . ?
C3 C4 1.382(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(14) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C7 C8 1.396(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.387(12) . ?
C8 C12 1.486(11) . ?
C9 C10 1.379(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 Gd1 2.972(9) 3_566 ?
C13 C14 1.353(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.389(15) . ?
C14 C18 1.484(11) . ?
C15 C16 1.313(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.31(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O8 C22 1.24(3) . ?
N5 C22 1.336(19) . ?
N5 C22 1.336(19) 4_565 ?
N5 C23 1.46(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
O6 Gd1 O3 158.1(2) 3_666 . ?
O6 Gd1 O2 120.3(2) 3_666 3_566 ?
O3 Gd1 O2 76.9(2) . 3_566 ?
O6 Gd1 O1 94.6(2) 3_666 . ?
O3 Gd1 O1 80.0(2) . . ?
O2 Gd1 O1 132.8(2) 3_566 . ?
O6 Gd1 O5 89.1(2) 3_666 . ?
O3 Gd1 O5 83.1(2) . . ?
O2 Gd1 O5 73.1(2) 3_566 . ?
O1 Gd1 O5 143.2(2) . . ?
O6 Gd1 O7 75.3(2) 3_666 . ?
O3 Gd1 O7 82.9(2) . . ?
O2 Gd1 O7 142.0(2) 3_566 . ?
O1 Gd1 O7 72.9(2) . . ?
O5 Gd1 O7 72.8(2) . . ?
O6 Gd1 O4 73.3(2) 3_666 3_566 ?
O3 Gd1 O4 126.8(2) . 3_566 ?
O2 Gd1 O4 76.5(2) 3_566 3_566 ?
O1 Gd1 O4 85.7(2) . 3_566 ?
O5 Gd1 O4 130.0(2) . 3_566 ?
O7 Gd1 O4 140.1(2) . 3_566 ?
O6 Gd1 O3 120.18(19) 3_666 3_566 ?
O3 Gd1 O3 77.87(19) . 3_566 ?
O2 Gd1 O3 66.4(2) 3_566 3_566 ?
O1 Gd1 O3 68.82(19) . 3_566 ?
O5 Gd1 O3 138.1(2) . 3_566 ?
O7 Gd1 O3 139.5(2) . 3_566 ?
O4 Gd1 O3 49.33(18) 3_566 3_566 ?
O6 Gd1 C12 96.2(2) 3_666 3_566 ?
O3 Gd1 C12 102.8(2) . 3_566 ?
O2 Gd1 C12 70.6(2) 3_566 3_566 ?
O1 Gd1 C12 75.3(2) . 3_566 ?
O5 Gd1 C12 140.7(2) . 3_566 ?
O7 Gd1 C12 146.2(2) . 3_566 ?
O4 Gd1 C12 24.4(2) 3_566 3_566 ?
O3 Gd1 C12 24.99(19) 3_566 3_566 ?
O6 Gd1 Gd1 153.59(16) 3_666 3_566 ?
O3 Gd1 Gd1 42.65(14) . 3_566 ?
O2 Gd1 Gd1 65.75(14) 3_566 3_566 ?
O1 Gd1 Gd1 69.31(14) . 3_566 ?
O5 Gd1 Gd1 116.45(16) . 3_566 ?
O7 Gd1 Gd1 116.98(18) . 3_566 ?
O4 Gd1 Gd1 84.37(14) 3_566 3_566 ?
O3 Gd1 Gd1 35.22(11) 3_566 3_566 ?
C12 Gd1 Gd1 60.15(15) 3_566 3_566 ?
N1 Cu1 N2 123.9(3) . 1_554 ?
N1 Cu1 I2 106.7(2) . . ?
N2 Cu1 I2 102.7(2) 1_554 . ?
N1 Cu1 I1 101.0(2) . . ?
N2 Cu1 I1 105.7(2) 1_554 . ?
I2 Cu1 I1 117.98(5) . . ?
N1 Cu1 Cu1 117.8(2) . 4_565 ?
N2 Cu1 Cu1 118.3(2) 1_554 4_565 ?
I2 Cu1 Cu1 58.82(3) . 4_565 ?
I1 Cu1 Cu1 59.16(3) . 4_565 ?
Cu1 I1 Cu1 61.69(6) . 4_565 ?
Cu1 I2 Cu1 62.36(6) . 4_565 ?
C6 O1 Gd1 132.8(5) . . ?
C6 O2 Gd1 139.6(6) . 3_566 ?
C12 O3 Gd1 169.5(6) . . ?
C12 O3 Gd1 87.3(5) . 3_566 ?
Gd1 O3 Gd1 102.13(19) . 3_566 ?
C12 O4 Gd1 102.4(5) . 3_566 ?
C18 O5 Gd1 121.4(6) . . ?
C18 O6 Gd1 133.0(5) . 3_666 ?
C19 O7 Gd1 124.8(12) . . ?
C5 N1 C1 117.4(8) . . ?
C5 N1 Cu1 120.1(6) . . ?
C1 N1 Cu1 122.2(6) . . ?
C11 N2 C7 117.1(7) . . ?
C11 N2 Cu1 120.2(6) . 1_556 ?
C7 N2 Cu1 122.5(6) . 1_556 ?
C13 N3 C17 115.7(14) . . ?
C19 N4 C21 122(3) . . ?
C19 N4 C20 125(2) . . ?
C21 N4 C20 111(2) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.7(8) . . ?
C1 C2 C6 121.6(7) . . ?
C3 C2 C6 119.6(8) . . ?
C2 C3 C4 118.6(9) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.8(9) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O1 C6 O2 125.5(8) . . ?
O1 C6 C2 118.0(7) . . ?
O2 C6 C2 116.5(8) . . ?
N2 C7 C8 122.9(8) . . ?
N2 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C9 C8 C7 118.2(8) . . ?
C9 C8 C12 120.8(7) . . ?
C7 C8 C12 121.0(7) . . ?
C10 C9 C8 119.4(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 118.2(9) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 124.2(8) . . ?
N2 C11 H11 117.9 . . ?
C10 C11 H11 117.9 . . ?
O4 C12 O3 120.8(8) . . ?
O4 C12 C8 119.7(7) . . ?
O3 C12 C8 119.5(7) . . ?
O4 C12 Gd1 53.2(4) . 3_566 ?
O3 C12 Gd1 67.7(4) . 3_566 ?
C8 C12 Gd1 171.9(5) . 3_566 ?
C14 C13 N3 121.0(11) . . ?
C14 C13 H13 119.5 . . ?
N3 C13 H13 119.5 . . ?
C13 C14 C15 116.9(9) . . ?
C13 C14 C18 122.5(9) . . ?
C15 C14 C18 120.6(9) . . ?
C16 C15 C14 124.8(13) . . ?
C16 C15 H15 117.6 . . ?
C14 C15 H15 117.6 . . ?
C17 C16 C15 116.6(13) . . ?
C17 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C16 C17 N3 124.9(13) . . ?
C16 C17 H17 117.6 . . ?
N3 C17 H17 117.6 . . ?
O5 C18 O6 122.5(8) . . ?
O5 C18 C14 118.9(8) . . ?
O6 C18 C14 118.6(8) . . ?
N4 C19 O7 130(3) . . ?
N4 C19 H19 115.0 . . ?
O7 C19 H19 115.0 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N5 C22 118(2) . 4_565 ?
C22 N5 C23 120.7(12) . . ?
C22 N5 C23 120.7(12) 4_565 . ?
O8 C22 N5 112(2) . . ?
O8 C22 H22A 109.2 . . ?
N5 C22 H22A 109.2 . . ?
O8 C22 H22B 109.2 . . ?
N5 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         2.109
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.205

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1444103'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C21 H19 Cu2 Gd I2 N4 O7'
_chemical_formula_sum            'C21 H19 Cu2 Gd I2 N4 O7'
_chemical_formula_weight         977.53

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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   25.493(4)
_cell_length_b                   25.493(4)
_cell_length_c                   9.1268(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5931(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3360
_cell_measurement_theta_min      3.196
_cell_measurement_theta_max      27.459

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.189
_exptl_crystal_F_000             3656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.756
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.2768
_exptl_absorpt_correction_T_max  0.3614
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44999
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3360
_reflns_number_gt                3274
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.991

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0408P)²+28.4495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1413 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3360
_refine_ls_number_parameters     164
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.2500 0.28034(2) 0.3750 0.04219(15) Uani 1 2 d S T P . .
Cu1 Cu 0.46792(5) 0.45643(5) 0.59911(14) 0.0578(3) Uani 1 1 d . . . . .
I1 I 0.43291(3) 0.55357(3) 0.68032(7) 0.05698(18) Uani 1 1 d . . . . .
O1 O 0.3246(6) 0.3024(7) 0.5356(17) 0.052(4) Uani 0.5 1 d . . P A 1
O1' O 0.3004(9) 0.3242(9) 0.5380(19) 0.073(6) Uani 0.5 1 d . . P A 2
O2 O 0.2777(4) 0.2925(3) 0.7447(9) 0.077(2) Uani 1 1 d . . . . .
N1 N 0.4200(3) 0.4109(3) 0.7266(9) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.3861(4) 0.3780(4) 0.6655(10) 0.054(2) Uani 1 1 d . . . . .
H1 H 0.3876 0.3729 0.5647 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3485(4) 0.3510(4) 0.7447(9) 0.050(2) Uani 1 1 d . . . . .
C3 C 0.3447(5) 0.3596(4) 0.8955(11) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.3186 0.3438 0.9511 0.087 Uiso 1 1 calc R U . . .
C4 C 0.3814(6) 0.3926(6) 0.9591(17) 0.086(4) Uani 1 1 d . U . . .
H4 H 0.3814 0.3980 1.0598 0.104 Uiso 1 1 calc R U . . .
C5 C 0.4179(5) 0.4175(5) 0.8718(16) 0.076(3) Uani 1 1 d . U . . .
H5 H 0.4421 0.4398 0.9158 0.092 Uiso 1 1 calc R U . . .
C6 C 0.3113(4) 0.3148(4) 0.6689(11) 0.063(3) Uani 1 1 d . . . . .
O3 O 0.3222(3) 0.2735(4) 0.2264(10) 0.0757(14) Uani 1 1 d . U . . .
C7 C 0.4279(8) 0.2679(10) 0.256(3) 0.0757(14) Uani 0.5 1 d D U P B 1
C7' C 0.4331(8) 0.2839(10) 0.205(3) 0.0757(14) Uani 0.5 1 d D U P B 2
C8 C 0.4035(7) 0.2500 0.1250 0.0757(14) Uani 1 2 d DS TU P . .
C9 C 0.5085(7) 0.2500 0.1250 0.0757(14) Uani 1 2 d DS TU P . .
N2 N 0.4816(7) 0.2669(9) 0.260(2) 0.0757(14) Uani 0.25 1 d . U P B 1
C10 C 0.4816(7) 0.2669(9) 0.260(2) 0.0757(14) Uani 0.25 1 d D U P B 1
N2' N 0.4855(8) 0.2889(8) 0.193(3) 0.0757(14) Uani 0.25 1 d . U P B 2
C10' C 0.4855(8) 0.2889(8) 0.193(3) 0.0757(14) Uani 0.25 1 d D U P B 2
C11 C 0.3456(7) 0.2500 0.1250 0.0757(14) Uani 1 2 d S TU P B .
O4 O 0.2398(19) 0.372(2) 0.471(7) 0.101(4) Uani 0.25 1 d . U P A 1
O4' O 0.253(2) 0.373(2) 0.440(6) 0.101(4) Uani 0.25 1 d . U P A 2
N3 N 0.2500 0.4551(8) 0.3750 0.101(4) Uani 1 2 d S TU P A .
C12 C 0.2212(14) 0.4107(13) 0.429(4) 0.101(4) Uani 0.5 1 d . U P . .
C13 C 0.2022(14) 0.4903(15) 0.390(4) 0.240(15) Uani 1 1 d . U . . .
H13A H 0.1711 0.4706 0.3671 0.360 Uiso 1 1 calc R U . A .
H13B H 0.2052 0.5193 0.3231 0.360 Uiso 1 1 calc R U . . .
H13C H 0.2000 0.5033 0.4883 0.360 Uiso 1 1 calc R 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 O1' 2.262(18) . ?
Gd1 O1' 2.262(18) 5 ?
Gd1 O3 2.293(9) 5 ?
Gd1 O3 2.293(9) . ?
Gd1 O2 2.315(7) 10_554 ?
Gd1 O2 2.315(7) 14_455 ?
Gd1 O4' 2.44(6) 5 ?
Gd1 O4' 2.44(6) . ?
Gd1 O1 2.466(15) . ?
Gd1 O1 2.466(15) 5 ?
Gd1 O4 2.50(6) . ?
Gd1 O4 2.50(6) 5 ?
Cu1 N1 2.048(8) . ?
Cu1 I1 2.6469(15) 2_665 ?
Cu1 Cu1 2.660(2) 3_566 ?
Cu1 Cu1 2.661(2) 4_656 ?
Cu1 I1 2.6765(15) 4_656 ?
Cu1 I1 2.7347(15) . ?
Cu1 Cu1 2.759(2) 2_665 ?
I1 Cu1 2.6470(15) 2_665 ?
I1 Cu1 2.6765(15) 3_566 ?
O1 C6 1.302(19) . ?
O1' C6 1.25(2) . ?
O2 C6 1.240(11) . ?
O2 Gd1 2.315(7) 10 ?
N1 C1 1.327(11) . ?
N1 C5 1.337(17) . ?
C1 C2 1.383(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(13) . ?
C2 C6 1.493(12) . ?
C3 C4 1.385(17) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
O3 C11 1.254(11) . ?
C7 N2 1.37(2) . ?
C7 C8 1.42(2) . ?
C7' N2' 1.35(2) . ?
C7' C8 1.362(19) . ?
C8 C7' 1.362(19) 14_454 ?
C8 C7 1.42(2) 14_454 ?
C8 C11 1.48(2) . ?
C9 C10' 1.306(18) 14_454 ?
C9 N2' 1.306(18) 14_454 ?
C9 N2' 1.306(18) . ?
C9 C10 1.472(19) 14_454 ?
C9 N2 1.472(19) 14_454 ?
C9 N2 1.473(19) . ?
C11 O3 1.254(11) 14_454 ?
O4 C12 1.17(7) . ?
O4' O4' 1.19(11) 5 ?
O4' C12 1.26(6) . ?
O4' C12 1.59(6) 5 ?
N3 C12 1.44(4) 5 ?
N3 C12 1.44(4) . ?
N3 C13 1.52(3) 5 ?
N3 C13 1.52(3) . ?
C12 O4' 1.59(6) 5 ?
C12 C12 1.77(7) 5 ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1' Gd1 O1' 120.7(12) . 5 ?
O1' Gd1 O3 96.0(5) . 5 ?
O1' Gd1 O3 88.4(6) 5 5 ?
O1' Gd1 O3 88.4(6) . . ?
O1' Gd1 O3 96.0(5) 5 . ?
O3 Gd1 O3 171.3(5) 5 . ?
O1' Gd1 O2 155.2(7) . 10_554 ?
O1' Gd1 O2 83.4(6) 5 10_554 ?
O3 Gd1 O2 89.9(3) 5 10_554 ?
O3 Gd1 O2 83.1(3) . 10_554 ?
O1' Gd1 O2 83.4(6) . 14_455 ?
O1' Gd1 O2 155.2(7) 5 14_455 ?
O3 Gd1 O2 83.1(3) 5 14_455 ?
O3 Gd1 O2 89.9(3) . 14_455 ?
O2 Gd1 O2 73.4(4) 10_554 14_455 ?
O1' Gd1 O4' 72.4(15) . 5 ?
O1' Gd1 O4' 48.9(15) 5 5 ?
O3 Gd1 O4' 101.0(12) 5 5 ?
O3 Gd1 O4' 87.5(11) . 5 ?
O2 Gd1 O4' 130.0(13) 10_554 5 ?
O2 Gd1 O4' 155.8(14) 14_455 5 ?
O1' Gd1 O4' 48.9(15) . . ?
O1' Gd1 O4' 72.4(15) 5 . ?
O3 Gd1 O4' 87.5(11) 5 . ?
O3 Gd1 O4' 101.0(12) . . ?
O2 Gd1 O4' 155.8(14) 10_554 . ?
O2 Gd1 O4' 130.0(14) 14_455 . ?
O4' Gd1 O4' 28(3) 5 . ?
O3 Gd1 O1 106.5(4) 5 . ?
O3 Gd1 O1 75.5(4) . . ?
O2 Gd1 O1 136.3(5) 10_554 . ?
O2 Gd1 O1 69.1(5) 14_455 . ?
O3 Gd1 O1 75.5(4) 5 5 ?
O3 Gd1 O1 106.5(4) . 5 ?
O2 Gd1 O1 69.1(5) 10_554 5 ?
O2 Gd1 O1 136.3(5) 14_455 5 ?
O1 Gd1 O1 153.6(9) . 5 ?
O3 Gd1 O4 77.3(11) 5 . ?
O3 Gd1 O4 111.2(11) . . ?
O2 Gd1 O4 153.5(13) 10_554 . ?
O2 Gd1 O4 126.7(14) 14_455 . ?
O1 Gd1 O4 70.0(14) . . ?
O1 Gd1 O4 85.2(14) 5 . ?
O3 Gd1 O4 111.2(11) 5 5 ?
O3 Gd1 O4 77.3(11) . 5 ?
O2 Gd1 O4 126.7(14) 10_554 5 ?
O2 Gd1 O4 153.5(13) 14_455 5 ?
O1 Gd1 O4 85.2(14) . 5 ?
O1 Gd1 O4 70.0(14) 5 5 ?
O4 Gd1 O4 43(3) . 5 ?
N1 Cu1 I1 110.9(3) . 2_665 ?
N1 Cu1 Cu1 137.0(3) . 3_566 ?
I1 Cu1 Cu1 111.43(4) 2_665 3_566 ?
N1 Cu1 Cu1 151.8(3) . 4_656 ?
I1 Cu1 Cu1 60.57(4) 2_665 4_656 ?
Cu1 Cu1 Cu1 62.46(5) 3_566 4_656 ?
N1 Cu1 I1 107.0(2) . 4_656 ?
I1 Cu1 I1 116.15(5) 2_665 4_656 ?
Cu1 Cu1 I1 59.47(6) 3_566 4_656 ?
Cu1 Cu1 I1 61.65(6) 4_656 4_656 ?
N1 Cu1 I1 99.5(3) . . ?
I1 Cu1 I1 108.85(4) 2_665 . ?
Cu1 Cu1 I1 59.46(4) 3_566 . ?
Cu1 Cu1 I1 108.74(4) 4_656 . ?
I1 Cu1 I1 113.22(5) 4_656 . ?
N1 Cu1 Cu1 144.1(2) . 2_665 ?
I1 Cu1 Cu1 60.74(5) 2_665 2_665 ?
Cu1 Cu1 Cu1 58.77(3) 3_566 2_665 ?
Cu1 Cu1 Cu1 58.77(3) 4_656 2_665 ?
I1 Cu1 Cu1 107.57(3) 4_656 2_665 ?
I1 Cu1 Cu1 57.61(5) . 2_665 ?
Cu1 I1 Cu1 59.97(4) 2_665 3_566 ?
Cu1 I1 Cu1 61.65(4) 2_665 . ?
Cu1 I1 Cu1 58.89(4) 3_566 . ?
C6 O1 Gd1 114.2(10) . . ?
C6 O1' Gd1 131.4(13) . . ?
C6 O2 Gd1 149.9(9) . 10 ?
C1 N1 C5 118.0(9) . . ?
C1 N1 Cu1 120.5(7) . . ?
C5 N1 Cu1 121.1(7) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.0(8) . . ?
C1 C2 C6 120.3(8) . . ?
C3 C2 C6 120.6(8) . . ?
C4 C3 C2 117.5(11) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C5 C4 C3 119.5(14) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 122.9(12) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O2 C6 O1' 117.8(13) . . ?
O2 C6 O1 126.1(11) . . ?
O2 C6 C2 117.7(9) . . ?
O1' C6 C2 117.8(11) . . ?
O1 C6 C2 114.7(10) . . ?
C11 O3 Gd1 148.8(9) . . ?
N2 C7 C8 117(2) . . ?
N2' C7' C8 124(2) . . ?
C7' C8 C7' 113(2) 14_454 . ?
C7 C8 C7 128(2) . 14_454 ?
C7' C8 C11 123.6(12) 14_454 . ?
C7' C8 C11 123.6(12) . . ?
C7 C8 C11 115.9(12) . . ?
C7 C8 C11 115.9(12) 14_454 . ?
C10' C9 N2' 0.0 14_454 14_454 ?
C10' C9 N2' 126.7 14_454 . ?
N2' C9 N2' 127(2) 14_454 . ?
C10 C9 N2 0.0 14_454 14_454 ?
C10 C9 N2 124.5 14_454 . ?
N2 C9 N2 124(2) 14_454 . ?
C7 N2 C9 116.8(19) . . ?
C9 N2' C7' 114(2) . . ?
O3 C11 O3 123.1(17) 14_454 . ?
O3 C11 C8 118.4(8) 14_454 . ?
O3 C11 C8 118.4(8) . . ?
C12 O4 Gd1 136(5) . . ?
O4' O4' C12 81(4) 5 . ?
O4' O4' C12 52(3) 5 5 ?
C12 O4' C12 76(4) . 5 ?
O4' O4' Gd1 75.9(13) 5 . ?
C12 O4' Gd1 134(4) . . ?
C12 O4' Gd1 116(3) 5 . ?
C12 N3 C12 76(3) 5 . ?
C12 N3 C13 91(2) 5 5 ?
C12 N3 C13 155(2) . 5 ?
C12 N3 C13 155(2) 5 . ?
C12 N3 C13 91(2) . . ?
C13 N3 C13 108(3) 5 . ?
O4 C12 N3 125(4) . . ?
O4' C12 N3 107(4) . . ?
O4' C12 O4' 48(4) . 5 ?
N3 C12 O4' 92(3) . 5 ?
O4 C12 C12 81(3) . 5 ?
O4' C12 C12 60(3) . 5 ?
N3 C12 C12 52.0(15) . 5 ?
O4' C12 C12 44(2) 5 5 ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.842
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 1444104'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          none
_chemical_formula_moiety         'C38 H32 Cu3 Gd I3 N3 O8'
_chemical_formula_sum            'C38 H32 Cu3 Gd I3 N3 O8'
_chemical_formula_weight         1387.23

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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.009(3)
_cell_length_b                   9.7333(5)
_cell_length_c                   20.7159(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.770(4)
_cell_angle_gamma                90
_cell_volume                     8927.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7816
_cell_measurement_theta_min      1.840
_cell_measurement_theta_max      25.011

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             5240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.001
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3142
_exptl_absorpt_correction_T_max  0.4095
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24533
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.840
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_full        25.011
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7861
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7861
_refine_ls_number_parameters     513
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49661(2) 0.75163(4) 0.48342(2) 0.03119(11) Uani 1 1 d . . . . .
Cu1 Cu 0.21630(2) 0.40674(11) 0.36270(6) 0.0457(3) Uani 1 1 d . . . . .
Cu2 Cu 0.26634(2) 0.33117(11) 0.46705(6) 0.0477(3) Uani 1 1 d . . . . .
Cu3 Cu 0.25300(2) 0.57667(11) 0.33148(6) 0.0480(3) Uani 1 1 d . . . . .
I1 I 0.21658(2) 0.42144(5) 0.49133(3) 0.04151(15) Uani 1 1 d . . . . .
I2 I 0.26768(2) 0.32180(6) 0.33751(3) 0.04441(16) Uani 1 1 d . . . . .
I3 I 0.19896(2) 0.65422(6) 0.31126(3) 0.04942(17) Uani 1 1 d . . . . .
O1 O 0.45644(11) 0.6551(5) 0.5298(3) 0.0414(14) Uani 1 1 d . . . . .
O2 O 0.47824(10) 0.8457(5) 0.5773(3) 0.0398(14) Uani 1 1 d . . . . .
O3 O 0.45110(10) 0.8832(5) 0.4368(3) 0.0433(15) Uani 1 1 d . . . . .
O4 O 0.46650(10) 1.0919(5) 0.4722(3) 0.0444(15) Uani 1 1 d . . . . .
O5 O 0.52149(11) 0.5996(6) 0.5651(3) 0.0488(15) Uani 1 1 d . . . . .
O6 O 0.53161(11) 0.3874(5) 0.6028(3) 0.0478(16) Uani 1 1 d . . . . .
O7 O 0.50464(12) 0.8881(6) 0.3877(3) 0.0467(15) Uani 1 1 d D . . . .
O8 O 0.53541(12) 0.6242(5) 0.4412(3) 0.0506(17) Uani 1 1 d D . . . .
N1 N 0.30014(12) 0.4630(6) 0.5105(3) 0.0376(17) Uani 1 1 d . . . . .
N2 N 0.28736(12) 0.7058(7) 0.3448(3) 0.0391(18) Uani 1 1 d . . . . .
N3 N 0.68378(13) 0.2298(7) 0.8186(3) 0.0410(18) Uani 1 1 d . . . . .
C1 C 0.32917(17) 0.4229(9) 0.5293(5) 0.051(2) Uani 1 1 d . . . . .
H1 H 0.3333 0.3294 0.5291 0.061 Uiso 1 1 calc R U . . .
C2 C 0.35340(17) 0.5130(8) 0.5489(5) 0.052(3) Uani 1 1 d . . . . .
H2 H 0.3730 0.4789 0.5622 0.062 Uiso 1 1 calc R U . . .
C3 C 0.34850(15) 0.6512(8) 0.5488(4) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.31851(16) 0.6957(8) 0.5308(4) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.3139 0.7886 0.5315 0.051 Uiso 1 1 calc R U . . .
C5 C 0.29601(16) 0.5993(9) 0.5120(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.2762 0.6312 0.4993 0.054 Uiso 1 1 calc R U . . .
C6 C 0.37363(15) 0.7518(8) 0.5661(4) 0.0353(19) Uani 1 1 d . . . . .
C7 C 0.40178(16) 0.7164(7) 0.5582(4) 0.036(2) Uani 1 1 d . . . . .
H7 H 0.4042 0.6309 0.5403 0.043 Uiso 1 1 calc R U . . .
C8 C 0.42651(16) 0.8049(8) 0.5763(4) 0.037(2) Uani 1 1 d . . . . .
C9 C 0.42271(18) 0.9353(8) 0.6016(5) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.4388 0.9964 0.6134 0.061 Uiso 1 1 calc R U . . .
C10 C 0.39448(18) 0.9725(8) 0.6088(5) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.3918 1.0589 0.6254 0.062 Uiso 1 1 calc R U . . .
C11 C 0.37049(17) 0.8816(8) 0.5915(5) 0.047(2) Uani 1 1 d . . . . .
H11 H 0.3519 0.9079 0.5969 0.056 Uiso 1 1 calc R U . . .
C12 C 0.45563(16) 0.7653(8) 0.5612(4) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.31645(16) 0.6658(8) 0.3626(4) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.3208 0.5723 0.3646 0.050 Uiso 1 1 calc R U . . .
C14 C 0.33988(16) 0.7574(8) 0.3776(4) 0.039(2) Uani 1 1 d . . . . .
H14 H 0.3596 0.7243 0.3897 0.047 Uiso 1 1 calc R U . . .
C15 C 0.33519(15) 0.8960(8) 0.3754(4) 0.0326(19) Uani 1 1 d . . . . .
C16 C 0.30525(16) 0.9380(8) 0.3562(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.3006 1.0311 0.3528 0.048 Uiso 1 1 calc R U . . .
C17 C 0.28263(17) 0.8422(9) 0.3423(4) 0.046(2) Uani 1 1 d . . . . .
H17 H 0.2628 0.8733 0.3303 0.056 Uiso 1 1 calc R U . . .
C18 C 0.36037(15) 0.9993(8) 0.3957(4) 0.038(2) Uani 1 1 d . . . . .
C19 C 0.39052(15) 0.9607(7) 0.4096(4) 0.0315(19) Uani 1 1 d . . . . .
H19 H 0.3952 0.8691 0.4044 0.038 Uiso 1 1 calc R U . . .
C20 C 0.41347(15) 1.0525(7) 0.4307(4) 0.0323(19) Uani 1 1 d . . . . .
C21 C 0.40691(17) 1.1905(8) 0.4374(5) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.4224 1.2542 0.4516 0.063 Uiso 1 1 calc R U . . .
C22 C 0.37747(19) 1.2310(8) 0.4228(6) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.3730 1.3232 0.4270 0.090 Uiso 1 1 calc R U . . .
C23 C 0.35415(18) 1.1382(8) 0.4018(6) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.3342 1.1683 0.3918 0.079 Uiso 1 1 calc R U . . .
C24 C 0.44576(15) 1.0075(8) 0.4473(4) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.65498(17) 0.1912(9) 0.7966(5) 0.052(3) Uani 1 1 d . . . . .
H25 H 0.6506 0.0985 0.7993 0.063 Uiso 1 1 calc R U . . .
C26 C 0.63126(17) 0.2790(7) 0.7702(5) 0.044(2) Uani 1 1 d . . . . .
H26 H 0.6117 0.2447 0.7552 0.053 Uiso 1 1 calc R U . . .
C27 C 0.63650(16) 0.4174(8) 0.7659(4) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.66646(18) 0.4596(8) 0.7880(5) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.6714 0.5516 0.7848 0.061 Uiso 1 1 calc R U . . .
C29 C 0.68886(18) 0.3655(9) 0.8143(5) 0.051(2) Uani 1 1 d . . . . .
H29 H 0.7086 0.3972 0.8300 0.061 Uiso 1 1 calc R U . . .
C30 C 0.61172(17) 0.5140(8) 0.7377(4) 0.038(2) Uani 1 1 d . . . . .
C31 C 0.58622(16) 0.4730(7) 0.6885(4) 0.035(2) Uani 1 1 d . . . . .
H31 H 0.5849 0.3826 0.6734 0.043 Uiso 1 1 calc R U . . .
C32 C 0.56284(16) 0.5620(7) 0.6615(4) 0.0332(19) Uani 1 1 d . . . . .
C33 C 0.56455(18) 0.6957(8) 0.6844(5) 0.051(3) Uani 1 1 d . . . . .
H33 H 0.5489 0.7569 0.6664 0.061 Uiso 1 1 calc R U . . .
C34 C 0.5894(2) 0.7386(9) 0.7340(5) 0.067(3) Uani 1 1 d . . . . .
H34 H 0.5901 0.8279 0.7503 0.080 Uiso 1 1 calc R U . . .
C35 C 0.61322(19) 0.6503(9) 0.7599(5) 0.056(3) Uani 1 1 d . . . . .
H35 H 0.6302 0.6814 0.7920 0.067 Uiso 1 1 calc R U . . .
C36 C 0.53672(16) 0.5139(8) 0.6059(4) 0.0342(19) Uani 1 1 d . . . . .
C37 C 0.4839(4) 0.900(2) 0.3205(9) 0.090(4) Uani 0.5 1 d D U P . .
H37A H 0.4949 0.8588 0.2915 0.108 Uiso 0.5 1 calc R U P . .
H37B H 0.4834 0.9974 0.3110 0.108 Uiso 0.5 1 calc R U P . .
C38 C 0.4524(4) 0.854(2) 0.2913(12) 0.090(4) Uani 0.5 1 d D U P . .
H38A H 0.4502 0.7616 0.3051 0.135 Uiso 0.5 1 calc R U P . .
H38B H 0.4477 0.8583 0.2433 0.135 Uiso 0.5 1 calc R U P . .
H38C H 0.4390 0.9133 0.3067 0.135 Uiso 0.5 1 calc R U P . .
H7A H 0.5228(7) 0.920(11) 0.381(2) 0.135 Uiso 1 1 d D U . . .
C39 C 0.5553(5) 0.649(2) 0.3991(10) 0.090(4) Uani 0.5 1 d D U P . .
H39A H 0.5565 0.7476 0.3926 0.108 Uiso 0.5 1 calc R U P . .
H39B H 0.5753 0.6168 0.4221 0.108 Uiso 0.5 1 calc R U P . .
C40 C 0.5461(5) 0.587(2) 0.3375(11) 0.090(4) Uani 0.5 1 d D U P . .
H40A H 0.5246 0.5762 0.3249 0.135 Uiso 0.5 1 calc R U P . .
H40B H 0.5555 0.4983 0.3397 0.135 Uiso 0.5 1 calc R U P . .
H40C H 0.5519 0.6425 0.3048 0.135 Uiso 0.5 1 calc R U P . .
H8A H 0.547(2) 0.559(9) 0.471(5) 0.135 Uiso 1 1 d 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 2.280(5) 5_676 ?
Gd1 O5 2.304(5) . ?
Gd1 O6 2.334(5) 5_666 ?
Gd1 O3 2.420(5) . ?
Gd1 O1 2.488(5) . ?
Gd1 O2 2.496(5) . ?
Gd1 O7 2.497(6) . ?
Gd1 O8 2.518(6) . ?
Gd1 C12 2.796(8) . ?
Cu1 N3 2.024(6) 8_455 ?
Cu1 Cu3 2.5686(14) . ?
Cu1 I1 2.6652(13) . ?
Cu1 I3 2.6670(12) . ?
Cu1 I2 2.6858(11) . ?
Cu1 Cu2 2.7943(15) . ?
Cu2 N1 2.029(6) . ?
Cu2 I1 2.6254(11) . ?
Cu2 I1 2.6530(12) 7_556 ?
Cu2 I2 2.7026(13) . ?
Cu2 Cu2 2.781(2) 7_556 ?
Cu3 N2 1.979(6) . ?
Cu3 I3 2.5220(11) . ?
Cu3 I2 2.5652(12) . ?
I1 Cu2 2.6531(12) 7_556 ?
O1 C12 1.259(9) . ?
O2 C12 1.272(8) . ?
O3 C24 1.265(9) . ?
O4 C24 1.258(8) . ?
O4 Gd1 2.280(5) 5_676 ?
O5 C36 1.257(9) . ?
O6 C36 1.252(8) . ?
O6 Gd1 2.334(5) 5_666 ?
O7 C37 1.462(15) . ?
O7 H7A 0.94(2) . ?
O8 C39 1.444(15) . ?
O8 H8A 0.93(2) . ?
N1 C5 1.341(9) . ?
N1 C1 1.344(9) . ?
N2 C17 1.344(10) . ?
N2 C13 1.345(9) . ?
N3 C25 1.333(9) . ?
N3 C29 1.348(10) . ?
N3 Cu1 2.024(6) 8_556 ?
C1 C2 1.389(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(10) . ?
C3 C6 1.483(10) . ?
C4 C5 1.372(10) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C11 1.391(10) . ?
C6 C7 1.392(10) . ?
C7 C8 1.394(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(10) . ?
C8 C12 1.507(10) . ?
C9 C10 1.395(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.369(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.365(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(10) . ?
C15 C18 1.505(10) . ?
C16 C17 1.369(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.390(9) . ?
C18 C23 1.395(10) . ?
C19 C20 1.361(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(10) . ?
C20 C24 1.496(9) . ?
C21 C22 1.363(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(11) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.377(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(10) . ?
C27 C30 1.471(10) . ?
C28 C29 1.376(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.387(10) . ?
C30 C35 1.399(10) . ?
C31 C32 1.376(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(10) . ?
C32 C36 1.496(10) . ?
C33 C34 1.376(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.478(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.372(17) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O4 Gd1 O5 88.07(19) 5_676 . ?
O4 Gd1 O6 153.4(2) 5_676 5_666 ?
O5 Gd1 O6 104.6(2) . 5_666 ?
O4 Gd1 O3 106.01(17) 5_676 . ?
O5 Gd1 O3 146.7(2) . . ?
O6 Gd1 O3 76.15(18) 5_666 . ?
O4 Gd1 O1 130.3(2) 5_676 . ?
O5 Gd1 O1 75.33(18) . . ?
O6 Gd1 O1 76.1(2) 5_666 . ?
O3 Gd1 O1 72.61(17) . . ?
O4 Gd1 O2 79.25(18) 5_676 . ?
O5 Gd1 O2 82.50(19) . . ?
O6 Gd1 O2 124.98(18) 5_666 . ?
O3 Gd1 O2 71.18(18) . . ?
O1 Gd1 O2 52.62(16) . . ?
O4 Gd1 O7 73.1(2) 5_676 . ?
O5 Gd1 O7 140.68(19) . . ?
O6 Gd1 O7 82.7(2) 5_666 . ?
O3 Gd1 O7 72.56(18) . . ?
O1 Gd1 O7 142.56(18) . . ?
O2 Gd1 O7 125.34(18) . . ?
O4 Gd1 O8 87.06(19) 5_676 . ?
O5 Gd1 O8 71.4(2) . . ?
O6 Gd1 O8 75.40(19) 5_666 . ?
O3 Gd1 O8 137.8(2) . . ?
O1 Gd1 O8 128.28(16) . . ?
O2 Gd1 O8 150.88(19) . . ?
O7 Gd1 O8 73.39(18) . . ?
O4 Gd1 C12 106.3(2) 5_676 . ?
O5 Gd1 C12 83.4(2) . . ?
O6 Gd1 C12 98.4(2) 5_666 . ?
O3 Gd1 C12 63.8(2) . . ?
O1 Gd1 C12 26.76(19) . . ?
O2 Gd1 C12 27.06(19) . . ?
O7 Gd1 C12 134.5(2) . . ?
O8 Gd1 C12 151.2(2) . . ?
N3 Cu1 Cu3 139.9(2) 8_455 . ?
N3 Cu1 I1 106.7(2) 8_455 . ?
Cu3 Cu1 I1 113.10(5) . . ?
N3 Cu1 I3 107.98(19) 8_455 . ?
Cu3 Cu1 I3 57.56(3) . . ?
I1 Cu1 I3 105.70(4) . . ?
N3 Cu1 I2 106.98(19) 8_455 . ?
Cu3 Cu1 I2 58.39(3) . . ?
I1 Cu1 I2 116.46(4) . . ?
I3 Cu1 I2 112.58(4) . . ?
N3 Cu1 Cu2 121.92(19) 8_455 . ?
Cu3 Cu1 Cu2 84.53(4) . . ?
I1 Cu1 Cu2 57.43(3) . . ?
I3 Cu1 Cu2 129.87(4) . . ?
I2 Cu1 Cu2 59.06(3) . . ?
N1 Cu2 I1 107.87(18) . . ?
N1 Cu2 I1 108.57(18) . 7_556 ?
I1 Cu2 I1 116.41(4) . 7_556 ?
N1 Cu2 I2 103.9(2) . . ?
I1 Cu2 I2 117.26(4) . . ?
I1 Cu2 I2 101.93(4) 7_556 . ?
N1 Cu2 Cu2 126.4(2) . 7_556 ?
I1 Cu2 Cu2 58.69(4) . 7_556 ?
I1 Cu2 Cu2 57.72(4) 7_556 7_556 ?
I2 Cu2 Cu2 129.01(6) . 7_556 ?
N1 Cu2 Cu1 123.21(19) . . ?
I1 Cu2 Cu1 58.81(3) . . ?
I1 Cu2 Cu1 127.19(4) 7_556 . ?
I2 Cu2 Cu1 58.47(3) . . ?
Cu2 Cu2 Cu1 95.03(5) 7_556 . ?
N2 Cu3 I3 123.2(2) . . ?
N2 Cu3 I2 114.7(2) . . ?
I3 Cu3 I2 122.16(4) . . ?
N2 Cu3 Cu1 158.2(2) . . ?
I3 Cu3 Cu1 63.18(3) . . ?
I2 Cu3 Cu1 63.09(4) . . ?
Cu2 I1 Cu2 63.59(4) . 7_556 ?
Cu2 I1 Cu1 63.76(4) . . ?
Cu2 I1 Cu1 101.28(4) 7_556 . ?
Cu3 I2 Cu1 58.52(3) . . ?
Cu3 I2 Cu2 86.50(4) . . ?
Cu1 I2 Cu2 62.47(3) . . ?
Cu3 I3 Cu1 59.26(3) . . ?
C12 O1 Gd1 90.4(4) . . ?
C12 O2 Gd1 89.7(5) . . ?
C24 O3 Gd1 128.7(4) . . ?
C24 O4 Gd1 178.8(5) . 5_676 ?
C36 O5 Gd1 174.3(6) . . ?
C36 O6 Gd1 131.9(5) . 5_666 ?
C37 O7 Gd1 126.7(9) . . ?
C37 O7 H7A 102(2) . . ?
Gd1 O7 H7A 129(3) . . ?
C39 O8 Gd1 138.6(10) . . ?
C39 O8 H8A 100(8) . . ?
Gd1 O8 H8A 115(8) . . ?
C5 N1 C1 114.6(6) . . ?
C5 N1 Cu2 122.7(5) . . ?
C1 N1 Cu2 121.8(5) . . ?
C17 N2 C13 115.8(6) . . ?
C17 N2 Cu3 120.5(5) . . ?
C13 N2 Cu3 123.5(5) . . ?
C25 N3 C29 115.3(7) . . ?
C25 N3 Cu1 120.9(6) . 8_556 ?
C29 N3 Cu1 123.6(5) . 8_556 ?
N1 C1 C2 123.8(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 120.2(7) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 117.2(7) . . ?
C2 C3 C6 122.2(7) . . ?
C4 C3 C6 120.6(7) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 125.6(7) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C11 C6 C7 117.7(7) . . ?
C11 C6 C3 122.5(7) . . ?
C7 C6 C3 119.9(7) . . ?
C6 C7 C8 122.2(7) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 C12 119.5(7) . . ?
C9 C8 C12 121.2(7) . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 120.4(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C6 121.4(7) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
O1 C12 O2 121.5(7) . . ?
O1 C12 C8 118.5(7) . . ?
O2 C12 C8 119.9(7) . . ?
O1 C12 Gd1 62.8(4) . . ?
O2 C12 Gd1 63.2(4) . . ?
C8 C12 Gd1 155.4(5) . . ?
N2 C13 C14 122.5(7) . . ?
N2 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 121.9(7) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C14 C15 C16 115.9(7) . . ?
C14 C15 C18 123.2(6) . . ?
C16 C15 C18 120.8(7) . . ?
C17 C16 C15 119.9(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
N2 C17 C16 124.0(7) . . ?
N2 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
C19 C18 C23 117.5(7) . . ?
C19 C18 C15 121.8(7) . . ?
C23 C18 C15 120.8(7) . . ?
C20 C19 C18 122.2(7) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.7(7) . . ?
C19 C20 C24 121.1(7) . . ?
C21 C20 C24 119.2(7) . . ?
C22 C21 C20 119.1(7) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.4(8) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
O4 C24 O3 122.2(6) . . ?
O4 C24 C20 119.9(7) . . ?
O3 C24 C20 117.8(6) . . ?
N3 C25 C26 124.6(8) . . ?
N3 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 116.3(7) . . ?
C26 C27 C30 121.4(7) . . ?
C28 C27 C30 122.3(7) . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N3 C29 C28 123.6(7) . . ?
N3 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
C31 C30 C35 118.1(7) . . ?
C31 C30 C27 121.2(7) . . ?
C35 C30 C27 120.8(7) . . ?
C32 C31 C30 122.0(7) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 C36 119.5(7) . . ?
C33 C32 C36 121.2(7) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.7(8) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 119.9(8) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O6 C36 O5 123.8(7) . . ?
O6 C36 C32 116.6(7) . . ?
O5 C36 C32 119.7(7) . . ?
O7 C37 C38 132.9(19) . . ?
O7 C37 H37A 104.0 . . ?
C38 C37 H37A 104.0 . . ?
O7 C37 H37B 104.0 . . ?
C38 C37 H37B 104.0 . . ?
H37A C37 H37B 105.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 O8 113.7(18) . . ?
C40 C39 H39A 108.8 . . ?
O8 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
O8 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O1 0.93(2) 2.09(9) 2.787(7) 130(10) 5_666

_refine_diff_density_max         1.229
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.148

####################################################################### 
# 
# 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_aaa
_database_code_depnum_ccdc_archive 'CCDC 1444105'
_audit_update_record             
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C46 H48 Cu4 Gd I4 N3 O13'
_chemical_formula_sum            'C46 H48 Cu4 Gd I4 N3 O13'
_chemical_formula_weight         1769.88

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'
Cu Cu 0.3201 1.2651 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.016 0.000 0.000 347.5 -4.0
2 0.040 0.500 0.500 1005.7 16.9
_platon_squeeze_details          
;
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6323(19)
_cell_length_b                   16.676(3)
_cell_length_c                   21.182(4)
_cell_angle_alpha                104.08(3)
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                97.03(3)
_cell_volume                     3196.3(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14282
_cell_measurement_theta_min      2.998
_cell_measurement_theta_max      27.473

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             1682
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    4.316
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_process_details   Process-auto
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31002
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             14282
_reflns_number_gt                10842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14282
_refine_ls_number_parameters     517
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.77664(2) 0.01350(2) 0.49731(2) 0.02637(7) Uani 1 1 d D . . . .
Cu1 Cu 0.46200(8) 0.31722(6) 0.09884(4) 0.0511(2) Uani 1 1 d . . . . .
Cu2 Cu 0.51374(8) 0.44241(5) 0.04037(4) 0.0502(2) Uani 1 1 d . . . . .
Cu3 Cu 0.31938(9) 0.44455(6) 0.12205(5) 0.0617(2) Uani 1 1 d . . . . .
Cu4 Cu 0.25496(8) 0.32682(5) 0.00169(4) 0.0502(2) Uani 1 1 d . . . . .
I1 I 0.58871(4) 0.47754(3) 0.17426(2) 0.05222(12) Uani 1 1 d . . . . .
I2 I 0.48967(4) 0.27962(3) -0.02938(2) 0.04469(11) Uani 1 1 d . . . . .
I3 I 0.19593(4) 0.28844(3) 0.11258(2) 0.05056(12) Uani 1 1 d . . . . .
I4 I 0.26220(4) 0.48978(3) -0.00001(2) 0.04423(11) Uani 1 1 d . . . . .
O1 O 0.8593(4) 0.0836(3) 0.42211(18) 0.0379(9) Uani 1 1 d . . . . .
O2 O 1.0766(4) 0.0509(3) 0.4399(2) 0.0468(10) Uani 1 1 d . . . . .
O3 O 0.9516(4) 0.1245(3) 0.57207(19) 0.0404(9) Uani 1 1 d . . . . .
O4 O 1.1704(4) 0.0914(3) 0.58677(18) 0.0423(10) Uani 1 1 d . . . . .
O5 O 0.6694(4) 0.0432(3) 0.59008(18) 0.0418(10) Uani 1 1 d . . . . .
O6 O 0.4411(4) -0.0157(3) 0.57023(17) 0.0400(9) Uani 1 1 d . . . . .
O7 O 0.7032(6) 0.1649(4) 0.5138(3) 0.0826(17) Uani 1 1 d D . . . .
H7A H 0.800(3) 0.1997(12) 0.528(4) 0.124 Uiso 1 1 d D U . . .
H7B H 0.662(8) 0.169(2) 0.553(3) 0.124 Uiso 1 1 d D U . . .
O8 O 0.6156(5) -0.1184(3) 0.4870(3) 0.0578(12) Uani 1 1 d D . . . .
H8A H 0.522(3) -0.1131(17) 0.492(4) 0.087 Uiso 1 1 d D U . . .
H8B H 0.640(5) -0.1683(10) 0.469(4) 0.087 Uiso 1 1 d D U . . .
N1 N 0.5978(5) 0.2534(4) 0.1412(3) 0.0483(13) Uani 1 1 d . . . . .
N2 N 0.7920(6) 0.4741(3) 0.8316(3) 0.0499(13) Uani 1 1 d . . . . .
N3 N 1.0773(5) 0.2619(3) 0.9324(2) 0.0437(12) Uani 1 1 d . . . . .
C1 C 0.5618(7) 0.1993(4) 0.1749(3) 0.0498(15) Uani 1 1 d . . . . .
H1 H 0.4658 0.1862 0.1759 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6596(6) 0.1616(4) 0.2086(3) 0.0512(17) Uani 1 1 d . . . . .
H2 H 0.6275 0.1232 0.2303 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8039(6) 0.1801(4) 0.2103(3) 0.0413(13) Uani 1 1 d . . . . .
C4 C 0.8355(7) 0.2335(5) 0.1730(4) 0.069(2) Uani 1 1 d . . . . .
H4 H 0.9301 0.2465 0.1697 0.083 Uiso 1 1 calc R U . . .
C5 C 0.7351(8) 0.2683(6) 0.1408(4) 0.075(3) Uani 1 1 d . . . . .
H5 H 0.7647 0.3047 0.1169 0.091 Uiso 1 1 calc R U . . .
C6 C 0.9092(6) 0.1430(4) 0.2462(3) 0.0415(13) Uani 1 1 d . . . . .
C7 C 0.8953(5) 0.1262(4) 0.3064(3) 0.0362(12) Uani 1 1 d . . . . .
H7 H 0.8140 0.1367 0.3227 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9984(5) 0.0944(3) 0.3424(3) 0.0323(11) Uani 1 1 d . . . . .
C9 C 1.1206(6) 0.0776(4) 0.3179(3) 0.0467(15) Uani 1 1 d . . . . .
H9 H 1.1910 0.0562 0.3418 0.056 Uiso 1 1 calc R U . . .
C10 C 1.1359(7) 0.0926(5) 0.2588(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 1.2172 0.0818 0.2426 0.074 Uiso 1 1 calc R U . . .
C11 C 1.0308(7) 0.1240(5) 0.2224(3) 0.0573(19) Uani 1 1 d . . . . .
H11 H 1.0417 0.1325 0.1816 0.069 Uiso 1 1 calc R U . . .
C12 C 0.9781(5) 0.0747(4) 0.4066(2) 0.0328(11) Uani 1 1 d . . . . .
C13 C 0.7380(7) 0.3990(4) 0.7890(3) 0.0523(16) Uani 1 1 d . . . . .
H13 H 0.6388 0.3842 0.7757 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8192(6) 0.3416(4) 0.7631(3) 0.0431(14) Uani 1 1 d . . . . .
H14 H 0.7749 0.2901 0.7336 0.052 Uiso 1 1 calc R U . . .
C15 C 0.9658(6) 0.3615(3) 0.7815(3) 0.0373(12) Uani 1 1 d . . . . .
C16 C 1.0222(7) 0.4400(4) 0.8263(4) 0.0577(19) Uani 1 1 d . . . . .
H16 H 1.1210 0.4561 0.8410 0.069 Uiso 1 1 calc R U . . .
C17 C 0.9347(7) 0.4935(5) 0.8488(4) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.9764 0.5460 0.8775 0.075 Uiso 1 1 calc R U . . .
C18 C 1.0623(6) 0.3047(4) 0.7569(3) 0.0354(12) Uani 1 1 d . . . . .
C19 C 1.0247(6) 0.2465(3) 0.6959(3) 0.0340(11) Uani 1 1 d . . . . .
H19 H 0.9340 0.2412 0.6696 0.041 Uiso 1 1 calc R U . . .
C20 C 1.1186(6) 0.1945(3) 0.6719(3) 0.0335(11) Uani 1 1 d . . . . .
C21 C 1.2538(6) 0.2030(4) 0.7111(3) 0.0439(14) Uani 1 1 d . . . . .
H21 H 1.3173 0.1693 0.6957 0.053 Uiso 1 1 calc R U . . .
C22 C 1.2961(6) 0.2616(4) 0.7735(3) 0.0471(15) Uani 1 1 d . . . . .
H22 H 1.3875 0.2676 0.7995 0.057 Uiso 1 1 calc R U . . .
C23 C 1.1993(7) 0.3106(4) 0.7958(3) 0.0458(14) Uani 1 1 d . . . . .
H23 H 1.2259 0.3486 0.8379 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0760(5) 0.1324(3) 0.6050(3) 0.0321(11) Uani 1 1 d . . . . .
C25 C 1.0780(6) 0.1932(4) 0.8845(3) 0.0455(14) Uani 1 1 d . . . . .
H25 H 1.1653 0.1755 0.8821 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9601(6) 0.1476(4) 0.8391(3) 0.0470(15) Uani 1 1 d . . . . .
H26 H 0.9684 0.1011 0.8062 0.056 Uiso 1 1 calc R U . . .
C27 C 0.8256(6) 0.1705(4) 0.8416(3) 0.0387(13) Uani 1 1 d . . . . .
C28 C 0.8239(6) 0.2416(4) 0.8917(3) 0.0476(15) Uani 1 1 d . . . . .
H28 H 0.7379 0.2599 0.8964 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9510(6) 0.2849(4) 0.9344(3) 0.0520(17) Uani 1 1 d . . . . .
H29 H 0.9478 0.3334 0.9666 0.062 Uiso 1 1 calc R U . . .
C30 C 0.6933(5) 0.1227(4) 0.7953(3) 0.0361(12) Uani 1 1 d . . . . .
C31 C 0.6867(5) 0.0947(3) 0.7265(2) 0.0310(11) Uani 1 1 d . . . . .
H31 H 0.7680 0.1069 0.7103 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5625(5) 0.0497(3) 0.6825(2) 0.0278(10) Uani 1 1 d . . . . .
C33 C 0.4400(5) 0.0302(4) 0.7059(3) 0.0353(12) Uani 1 1 d . . . . .
H33 H 0.3557 0.0001 0.6765 0.042 Uiso 1 1 calc R U . . .
C34 C 0.4460(6) 0.0566(4) 0.7743(3) 0.0408(14) Uani 1 1 d . . . . .
H34 H 0.3657 0.0427 0.7907 0.049 Uiso 1 1 calc R U . . .
C35 C 0.5705(6) 0.1033(4) 0.8180(3) 0.0419(13) Uani 1 1 d . . . . .
H35 H 0.5717 0.1219 0.8632 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5570(5) 0.0235(4) 0.6089(2) 0.0300(11) 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
Gd1 O2 2.304(4) 2_756 ?
Gd1 O6 2.325(4) 2_656 ?
Gd1 O4 2.350(4) 2_756 ?
Gd1 O5 2.357(3) . ?
Gd1 O3 2.371(4) . ?
Gd1 O1 2.382(3) . ?
Gd1 O8 2.471(5) . ?
Gd1 O7 2.663(6) . ?
Cu1 N1 2.008(5) . ?
Cu1 I3 2.6305(10) . ?
Cu1 Cu4 2.6449(14) . ?
Cu1 Cu3 2.6621(14) . ?
Cu1 I2 2.7045(11) . ?
Cu1 Cu2 2.7142(13) . ?
Cu1 I1 2.7585(15) . ?
Cu2 I4 2.6845(11) 2_665 ?
Cu2 I1 2.6940(12) . ?
Cu2 I4 2.6972(11) . ?
Cu2 I2 2.7161(13) . ?
Cu2 Cu3 2.7668(13) . ?
Cu2 Cu4 2.8142(15) . ?
Cu2 Cu2 2.8709(18) 2_665 ?
Cu3 N2 2.011(5) 2_666 ?
Cu3 I1 2.5643(12) . ?
Cu3 I3 2.6709(13) . ?
Cu3 Cu4 2.7268(16) . ?
Cu3 I4 2.8449(13) . ?
Cu4 N3 2.030(5) 1_454 ?
Cu4 I2 2.6238(11) . ?
Cu4 I3 2.7157(11) . ?
Cu4 I4 2.7189(11) . ?
I4 Cu2 2.6844(11) 2_665 ?
O1 C12 1.262(6) . ?
O2 C12 1.242(6) . ?
O2 Gd1 2.304(4) 2_756 ?
O3 C24 1.247(6) . ?
O4 C24 1.262(6) . ?
O4 Gd1 2.350(4) 2_756 ?
O5 C36 1.255(6) . ?
O6 C36 1.255(6) . ?
O6 Gd1 2.325(4) 2_656 ?
O7 H7A 0.99(2) . ?
O7 H7B 0.98(2) . ?
O8 H8A 0.938(17) . ?
O8 H8B 0.903(16) . ?
N1 C5 1.317(8) . ?
N1 C1 1.330(8) . ?
N2 C13 1.332(8) . ?
N2 C17 1.333(8) . ?
N2 Cu3 2.011(5) 2_666 ?
N3 C29 1.324(8) . ?
N3 C25 1.335(8) . ?
N3 Cu4 2.030(5) 1_656 ?
C1 C2 1.383(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(8) . ?
C3 C6 1.446(8) . ?
C4 C5 1.352(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.395(7) . ?
C6 C11 1.397(8) . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(7) . ?
C8 C12 1.515(7) . ?
C9 C10 1.366(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(8) . ?
C15 C18 1.477(7) . ?
C16 C17 1.362(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.369(7) . ?
C18 C23 1.403(8) . ?
C19 C20 1.403(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(8) . ?
C20 C24 1.490(7) . ?
C21 C22 1.395(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.354(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(8) . ?
C27 C30 1.464(7) . ?
C28 C29 1.381(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.386(7) . ?
C30 C31 1.403(7) . ?
C31 C32 1.379(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.392(6) . ?
C32 C36 1.502(6) . ?
C33 C34 1.396(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(8) . ?
C34 H34 0.9300 . ?
C35 H35 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
O2 Gd1 O6 151.42(16) 2_756 2_656 ?
O2 Gd1 O4 78.99(15) 2_756 2_756 ?
O6 Gd1 O4 91.79(14) 2_656 2_756 ?
O2 Gd1 O5 84.73(14) 2_756 . ?
O6 Gd1 O5 88.57(13) 2_656 . ?
O4 Gd1 O5 146.28(15) 2_756 . ?
O2 Gd1 O3 75.06(16) 2_756 . ?
O6 Gd1 O3 130.79(15) 2_656 . ?
O4 Gd1 O3 123.58(13) 2_756 . ?
O5 Gd1 O3 79.25(13) . . ?
O2 Gd1 O1 122.22(13) 2_756 . ?
O6 Gd1 O1 79.90(13) 2_656 . ?
O4 Gd1 O1 74.19(15) 2_756 . ?
O5 Gd1 O1 138.69(15) . . ?
O3 Gd1 O1 78.91(14) . . ?
O2 Gd1 O8 78.45(17) 2_756 . ?
O6 Gd1 O8 72.98(16) 2_656 . ?
O4 Gd1 O8 72.71(15) 2_756 . ?
O5 Gd1 O8 75.21(15) . . ?
O3 Gd1 O8 144.54(16) . . ?
O1 Gd1 O8 135.95(16) . . ?
O2 Gd1 O7 136.09(18) 2_756 . ?
O6 Gd1 O7 65.69(17) 2_656 . ?
O4 Gd1 O7 139.03(17) 2_756 . ?
O5 Gd1 O7 70.47(17) . . ?
O3 Gd1 O7 65.28(16) . . ?
O1 Gd1 O7 68.62(16) . . ?
O8 Gd1 O7 125.85(16) . . ?
N1 Cu1 I3 115.96(15) . . ?
N1 Cu1 Cu4 151.59(18) . . ?
I3 Cu1 Cu4 61.97(3) . . ?
N1 Cu1 Cu3 144.74(17) . . ?
I3 Cu1 Cu3 60.61(4) . . ?
Cu4 Cu1 Cu3 61.84(4) . . ?
N1 Cu1 I2 103.36(16) . . ?
I3 Cu1 I2 114.02(5) . . ?
Cu4 Cu1 I2 58.73(3) . . ?
Cu3 Cu1 I2 109.70(4) . . ?
N1 Cu1 Cu2 130.16(15) . . ?
I3 Cu1 Cu2 113.50(4) . . ?
Cu4 Cu1 Cu2 63.34(4) . . ?
Cu3 Cu1 Cu2 61.94(4) . . ?
I2 Cu1 Cu2 60.17(3) . . ?
N1 Cu1 I1 98.60(17) . . ?
I3 Cu1 I1 109.02(4) . . ?
Cu4 Cu1 I1 108.89(5) . . ?
Cu3 Cu1 I1 56.43(3) . . ?
I2 Cu1 I1 115.00(4) . . ?
Cu2 Cu1 I1 58.97(3) . . ?
I4 Cu2 I1 106.96(4) 2_665 . ?
I4 Cu2 I4 115.52(3) 2_665 . ?
I1 Cu2 I4 111.65(4) . . ?
I4 Cu2 Cu1 135.63(4) 2_665 . ?
I1 Cu2 Cu1 61.33(4) . . ?
I4 Cu2 Cu1 108.14(4) . . ?
I4 Cu2 I2 99.29(4) 2_665 . ?
I1 Cu2 I2 116.78(4) . . ?
I4 Cu2 I2 106.36(5) . . ?
Cu1 Cu2 I2 59.74(3) . . ?
I4 Cu2 Cu3 153.74(4) 2_665 . ?
I1 Cu2 Cu3 56.00(3) . . ?
I4 Cu2 Cu3 62.74(3) . . ?
Cu1 Cu2 Cu3 58.11(4) . . ?
I2 Cu2 Cu3 106.31(4) . . ?
I4 Cu2 Cu4 145.77(4) 2_665 . ?
I1 Cu2 Cu4 105.89(5) . . ?
I4 Cu2 Cu4 59.07(3) . . ?
Cu1 Cu2 Cu4 57.13(4) . . ?
I2 Cu2 Cu4 56.61(4) . . ?
Cu3 Cu2 Cu4 58.49(4) . . ?
I4 Cu2 Cu2 57.98(3) 2_665 2_665 ?
I1 Cu2 Cu2 128.27(5) . 2_665 ?
I4 Cu2 Cu2 57.55(4) . 2_665 ?
Cu1 Cu2 Cu2 163.93(5) . 2_665 ?
I2 Cu2 Cu2 114.56(5) . 2_665 ?
Cu3 Cu2 Cu2 114.09(5) . 2_665 ?
Cu4 Cu2 Cu2 106.87(5) . 2_665 ?
N2 Cu3 I1 113.44(16) 2_666 . ?
N2 Cu3 Cu1 159.43(17) 2_666 . ?
I1 Cu3 Cu1 63.68(4) . . ?
N2 Cu3 I3 108.85(16) 2_666 . ?
I1 Cu3 I3 113.90(5) . . ?
Cu1 Cu3 I3 59.11(3) . . ?
N2 Cu3 Cu4 132.85(16) 2_666 . ?
I1 Cu3 Cu4 112.34(5) . . ?
Cu1 Cu3 Cu4 58.77(4) . . ?
I3 Cu3 Cu4 60.40(4) . . ?
N2 Cu3 Cu2 138.40(17) 2_666 . ?
I1 Cu3 Cu2 60.57(3) . . ?
Cu1 Cu3 Cu2 59.96(4) . . ?
I3 Cu3 Cu2 110.57(4) . . ?
Cu4 Cu3 Cu2 61.62(4) . . ?
N2 Cu3 I4 94.68(17) 2_666 . ?
I1 Cu3 I4 110.98(4) . . ?
Cu1 Cu3 I4 105.39(4) . . ?
I3 Cu3 I4 113.51(5) . . ?
Cu4 Cu3 I4 58.37(3) . . ?
Cu2 Cu3 I4 57.43(3) . . ?
N3 Cu4 I2 111.77(14) 1_454 . ?
N3 Cu4 Cu1 144.66(16) 1_454 . ?
I2 Cu4 Cu1 61.77(3) . . ?
N3 Cu4 I3 100.71(14) 1_454 . ?
I2 Cu4 I3 113.87(4) . . ?
Cu1 Cu4 I3 58.76(3) . . ?
N3 Cu4 I4 105.37(16) 1_454 . ?
I2 Cu4 I4 108.40(4) . . ?
Cu1 Cu4 I4 109.55(5) . . ?
I3 Cu4 I4 116.20(4) . . ?
N3 Cu4 Cu3 137.97(14) 1_454 . ?
I2 Cu4 Cu3 110.17(4) . . ?
Cu1 Cu4 Cu3 59.39(4) . . ?
I3 Cu4 Cu3 58.78(3) . . ?
I4 Cu4 Cu3 62.99(4) . . ?
N3 Cu4 Cu2 151.16(15) 1_454 . ?
I2 Cu4 Cu2 59.81(3) . . ?
Cu1 Cu4 Cu2 59.53(4) . . ?
I3 Cu4 Cu2 107.86(4) . . ?
I4 Cu4 Cu2 58.32(3) . . ?
Cu3 Cu4 Cu2 59.89(4) . . ?
Cu3 I1 Cu2 63.44(4) . . ?
Cu3 I1 Cu1 59.88(4) . . ?
Cu2 I1 Cu1 59.69(4) . . ?
Cu4 I2 Cu1 59.50(4) . . ?
Cu4 I2 Cu2 63.58(4) . . ?
Cu1 I2 Cu2 60.10(4) . . ?
Cu1 I3 Cu3 60.28(4) . . ?
Cu1 I3 Cu4 59.28(4) . . ?
Cu3 I3 Cu4 60.82(4) . . ?
Cu2 I4 Cu2 64.48(4) 2_665 . ?
Cu2 I4 Cu4 115.36(4) 2_665 . ?
Cu2 I4 Cu4 62.61(4) . . ?
Cu2 I4 Cu3 117.63(4) 2_665 . ?
Cu2 I4 Cu3 59.83(3) . . ?
Cu4 I4 Cu3 58.64(4) . . ?
C12 O1 Gd1 120.4(3) . . ?
C12 O2 Gd1 168.5(4) . 2_756 ?
C24 O3 Gd1 136.6(4) . . ?
C24 O4 Gd1 145.8(4) . 2_756 ?
C36 O5 Gd1 142.0(4) . . ?
C36 O6 Gd1 149.3(4) . 2_656 ?
Gd1 O7 H7A 99.1(15) . . ?
Gd1 O7 H7B 100.7(15) . . ?
H7A O7 H7B 108(3) . . ?
Gd1 O8 H8A 115.8(17) . . ?
Gd1 O8 H8B 119.9(18) . . ?
H8A O8 H8B 122(2) . . ?
C5 N1 C1 115.3(5) . . ?
C5 N1 Cu1 120.0(4) . . ?
C1 N1 Cu1 124.6(4) . . ?
C13 N2 C17 115.9(5) . . ?
C13 N2 Cu3 126.4(4) . 2_666 ?
C17 N2 Cu3 117.4(4) . 2_666 ?
C29 N3 C25 116.1(5) . . ?
C29 N3 Cu4 120.4(4) . 1_656 ?
C25 N3 Cu4 123.4(4) . 1_656 ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 113.5(5) . . ?
C4 C3 C6 124.1(5) . . ?
C2 C3 C6 122.4(5) . . ?
C5 C4 C3 122.9(6) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C11 117.3(5) . . ?
C7 C6 C3 121.6(5) . . ?
C11 C6 C3 121.0(5) . . ?
C8 C7 C6 122.0(5) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.5(5) . . ?
C7 C8 C12 120.6(4) . . ?
C9 C8 C12 119.9(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
O2 C12 O1 124.6(5) . . ?
O2 C12 C8 119.0(4) . . ?
O1 C12 C8 116.4(4) . . ?
N2 C13 C14 124.5(6) . . ?
N2 C13 H13 117.7 . . ?
C14 C13 H13 117.7 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 116.1(5) . . ?
C14 C15 C18 123.6(5) . . ?
C16 C15 C18 120.3(5) . . ?
C17 C16 C15 121.0(6) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N2 C17 C16 123.1(6) . . ?
N2 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C19 C18 C23 117.6(5) . . ?
C19 C18 C15 122.5(5) . . ?
C23 C18 C15 119.9(5) . . ?
C18 C19 C20 122.3(5) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 118.6(5) . . ?
C21 C20 C24 120.0(5) . . ?
C19 C20 C24 121.3(5) . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C18 122.0(5) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
O3 C24 O4 125.4(5) . . ?
O3 C24 C20 118.2(4) . . ?
O4 C24 C20 116.4(5) . . ?
N3 C25 C26 124.3(6) . . ?
N3 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 116.0(5) . . ?
C28 C27 C30 121.1(5) . . ?
C26 C27 C30 122.9(5) . . ?
C29 C28 C27 119.3(6) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
N3 C29 C28 124.2(6) . . ?
N3 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
C35 C30 C31 117.9(5) . . ?
C35 C30 C27 121.0(5) . . ?
C31 C30 C27 121.1(4) . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.1(4) . . ?
C31 C32 C36 120.4(4) . . ?
C33 C32 C36 119.5(4) . . ?
C32 C33 C34 118.8(5) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C30 C35 C34 121.0(5) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
O5 C36 O6 124.1(4) . . ?
O5 C36 C32 117.3(4) . . ?
O6 C36 C32 118.6(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7B O5 0.98(2) 2.41(3) 2.907(8) 110.8(16) .
O8 H8A O6 0.938(17) 2.34(4) 3.029(6) 130(4) .
O8 H8A O7 0.938(17) 2.205(18) 3.069(7) 153(2) 2_656

_refine_diff_density_max         0.964
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.176

