# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_jpc270209
_database_code_depnum_ccdc_archive 'CCDC 2125504'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination
France
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C18 H17 Cu N2 O4, C5 H12 N'
_chemical_formula_sum            'C23 H29 Cu N3 O4'
_chemical_formula_weight         475.03
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8680(14)
_cell_length_b                   13.7058(15)
_cell_length_c                   15.7502(19)
_cell_angle_alpha                90.405(14)
_cell_angle_beta                 100.814(15)
_cell_angle_gamma                109.515(14)
_cell_volume                     2165.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      26.05
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.848

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ
_diffrn_standards_number         200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  4
_diffrn_standards_decay_%        0.1
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.083
_diffrn_reflns_number            21546
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_full        26.15
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_reflns_number_total             7993
_reflns_number_gt                5209
_reflns_threshold_expression     >2σ(I)
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1534P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7993
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2174
_refine_ls_wR_factor_gt          0.1887
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.132

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6697(6) 0.0929(5) 0.3011(3) 0.0417(12) Uani 1 1 d . . .
H1 H 0.5701 0.0657 0.2908 0.05 Uiso 1 1 calc R . .
C2 C 0.7239(6) 0.0050(5) 0.3186(3) 0.0445(13) Uani 1 1 d . . .
H2A H 0.6718 -0.0441 0.3553 0.053 Uiso 1 1 calc R . .
H2B H 0.7166 -0.0333 0.2633 0.053 Uiso 1 1 calc R . .
C3 C 0.7157(7) 0.1505(5) 0.2238(4) 0.0548(16) Uani 1 1 d . . .
H3A H 0.6723 0.2025 0.2109 0.082 Uiso 1 1 calc R . .
H3B H 0.6916 0.101 0.1732 0.082 Uiso 1 1 calc R . .
H3C H 0.8126 0.1851 0.2378 0.082 Uiso 1 1 calc R . .
C4 C 0.6547(5) 0.2164(5) 0.4035(3) 0.0417(13) Uani 1 1 d . . .
H4 H 0.5639 0.1962 0.3749 0.05 Uiso 1 1 calc R . .
C5 C 0.7016(5) 0.3003(5) 0.4714(3) 0.0401(12) Uani 1 1 d . . .
C6 C 0.6142(6) 0.3503(5) 0.4844(4) 0.0490(15) Uani 1 1 d . . .
H6 H 0.5252 0.325 0.4524 0.059 Uiso 1 1 calc R . .
C7 C 0.6531(6) 0.4359(5) 0.5428(4) 0.0499(15) Uani 1 1 d . . .
H7 H 0.5907 0.4673 0.5527 0.06 Uiso 1 1 calc R . .
C8 C 0.7862(6) 0.4756(5) 0.5873(3) 0.0473(14) Uani 1 1 d . . .
H8 H 0.8152 0.536 0.626 0.057 Uiso 1 1 calc R . .
C9 C 0.8741(5) 0.4279(5) 0.5754(3) 0.0391(12) Uani 1 1 d . . .
C10 C 0.8363(5) 0.3360(4) 0.5191(3) 0.0353(11) Uani 1 1 d . . .
C11 C 1.0563(6) 0.5598(5) 0.6647(3) 0.0467(13) Uani 1 1 d . . .
H11A H 1.041 0.6137 0.6279 0.07 Uiso 1 1 calc R . .
H11B H 1.152 0.5776 0.6874 0.07 Uiso 1 1 calc R . .
H11C H 1.0099 0.555 0.713 0.07 Uiso 1 1 calc R . .
C12 C 0.9344(5) -0.0144(4) 0.3654(3) 0.0363(12) Uani 1 1 d . . .
C13 C 1.0782(5) 0.0278(4) 0.4086(3) 0.0354(11) Uani 1 1 d . . .
C14 C 1.1532(6) -0.0370(5) 0.4010(3) 0.0432(13) Uani 1 1 d . . .
H14 H 1.1097 -0.1032 0.3702 0.052 Uiso 1 1 calc R . .
C15 C 1.2872(6) -0.0079(5) 0.4366(4) 0.0512(15) Uani 1 1 d . . .
H15 H 1.3349 -0.0536 0.4309 0.061 Uiso 1 1 calc R . .
C16 C 1.3511(6) 0.0882(5) 0.4804(3) 0.0460(13) Uani 1 1 d . . .
H16 H 1.4438 0.1096 0.5044 0.055 Uiso 1 1 calc R . .
C17 C 1.2811(6) 0.1534(5) 0.4895(3) 0.0422(12) Uani 1 1 d . . .
H17 H 1.3273 0.2198 0.5196 0.051 Uiso 1 1 calc R . .
C18 C 1.1433(5) 0.1254(4) 0.4558(3) 0.0363(11) Uani 1 1 d . . .
C19 C 0.7188(6) 0.3527(5) 0.8187(4) 0.0482(14) Uani 1 1 d . . .
H19A H 0.7115 0.3878 0.7642 0.058 Uiso 1 1 calc R . .
H19B H 0.6702 0.3762 0.8571 0.058 Uiso 1 1 calc R . .
C20 C 0.6568(6) 0.2350(5) 0.7988(4) 0.0501(14) Uani 1 1 d . . .
H20 H 0.558 0.213 0.7936 0.06 Uiso 1 1 calc R . .
C21 C 0.6877(8) 0.2008(6) 0.7163(4) 0.0672(19) Uani 1 1 d . . .
H21A H 0.7831 0.2112 0.7251 0.101 Uiso 1 1 calc R . .
H21B H 0.6642 0.2419 0.6694 0.101 Uiso 1 1 calc R . .
H21C H 0.636 0.1271 0.7009 0.101 Uiso 1 1 calc R . .
C22 C 0.6443(6) 0.0979(5) 0.8939(4) 0.0459(13) Uani 1 1 d . . .
H22 H 0.5544 0.0686 0.8637 0.055 Uiso 1 1 calc R . .
C23 C 0.6909(5) 0.0399(4) 0.9598(3) 0.0410(12) Uani 1 1 d . . .
C24 C 0.8223(5) 0.0754(4) 1.0114(3) 0.0359(11) Uani 1 1 d . . .
C25 C 0.8572(5) 0.0056(4) 1.0681(3) 0.0376(12) Uani 1 1 d . . .
C26 C 0.7668(6) -0.0885(4) 1.0798(3) 0.0428(13) Uani 1 1 d . . .
H26 H 0.7928 -0.1322 1.1207 0.051 Uiso 1 1 calc R . .
C27 C 0.6362(6) -0.1198(5) 1.0315(4) 0.0504(14) Uani 1 1 d . . .
H27 H 0.573 -0.1841 1.0404 0.06 Uiso 1 1 calc R . .
C28 C 0.5998(6) -0.0587(5) 0.9721(4) 0.0528(15) Uani 1 1 d . . .
H28 H 0.512 -0.0819 0.938 0.063 Uiso 1 1 calc R . .
C29 C 1.0367(6) -0.0316(5) 1.1594(4) 0.0459(13) Uani 1 1 d . . .
H29A H 0.991 -0.0499 1.208 0.069 Uiso 1 1 calc R . .
H29B H 1.1329 -0.0004 1.1815 0.069 Uiso 1 1 calc R . .
H29C H 1.0184 -0.0943 1.1219 0.069 Uiso 1 1 calc R . .
C30 C 0.9325(5) 0.4808(4) 0.8653(3) 0.0366(12) Uani 1 1 d . . .
C31 C 1.0759(5) 0.5127(4) 0.9082(3) 0.0359(11) Uani 1 1 d . . .
C32 C 1.1542(6) 0.6173(5) 0.9033(3) 0.0418(12) Uani 1 1 d . . .
H32 H 1.1119 0.6623 0.8754 0.05 Uiso 1 1 calc R . .
C33 C 1.2885(6) 0.6567(5) 0.9372(3) 0.0473(14) Uani 1 1 d . . .
H33 H 1.338 0.7277 0.9337 0.057 Uiso 1 1 calc R . .
C34 C 1.3510(6) 0.5898(5) 0.9771(3) 0.0450(13) Uani 1 1 d . . .
H34 H 1.4444 0.6151 0.9991 0.054 Uiso 1 1 calc R . .
C35 C 1.2790(6) 0.4887(5) 0.9847(3) 0.0423(12) Uani 1 1 d . . .
H35 H 1.3238 0.4452 1.0125 0.051 Uiso 1 1 calc R . .
C36 C 1.1396(5) 0.4463(4) 0.9524(3) 0.0349(11) Uani 1 1 d . . .
C50 C 1.1424(4) 0.3058(4) 0.6439(2) 0.0238(9) Uani 1 1 d . . .
H50A H 1.1496 0.2366 0.6343 0.029 Uiso 1 1 calc R . .
H50B H 1.0602 0.307 0.605 0.029 Uiso 1 1 calc R . .
C51 C 1.1298(5) 0.3200(4) 0.7362(3) 0.0385(12) Uani 1 1 d . . .
H51A H 1.0535 0.2622 0.7487 0.046 Uiso 1 1 calc R . .
H51B H 1.1135 0.3858 0.7453 0.046 Uiso 1 1 calc R . .
C52 C 1.2569(6) 0.3222(5) 0.7964(3) 0.0467(14) Uani 1 1 d . . .
H52A H 1.2694 0.2545 0.79 0.056 Uiso 1 1 calc R . .
H52B H 1.2498 0.3337 0.8571 0.056 Uiso 1 1 calc R . .
C53 C 1.3767(6) 0.4079(5) 0.7765(4) 0.0528(15) Uani 1 1 d . . .
H53A H 1.4589 0.406 0.815 0.063 Uiso 1 1 calc R . .
H53B H 1.368 0.4762 0.7878 0.063 Uiso 1 1 calc R . .
C54 C 1.3869(6) 0.3947(5) 0.6822(4) 0.0536(15) Uani 1 1 d . . .
H54A H 1.4602 0.4548 0.6692 0.064 Uiso 1 1 calc R . .
H54B H 1.4092 0.3314 0.6736 0.064 Uiso 1 1 calc R . .
C55 C 1.3843(6) 0.2915(5) 1.2561(4) 0.0520(15) Uani 1 1 d . . .
H55A H 1.4713 0.3369 1.2901 0.062 Uiso 1 1 calc R . .
H55B H 1.3767 0.2184 1.2648 0.062 Uiso 1 1 calc R . .
C56 C 1.2706(6) 0.3151(5) 1.2872(3) 0.0455(13) Uani 1 1 d . . .
H56A H 1.2741 0.3014 1.3491 0.055 Uiso 1 1 calc R . .
H56B H 1.2818 0.3893 1.2817 0.055 Uiso 1 1 calc R . .
C57 C 1.1354(5) 0.2478(5) 1.2336(3) 0.0391(12) Uani 1 1 d . . .
H57A H 1.1208 0.1736 1.2423 0.047 Uiso 1 1 calc R . .
H57B H 1.0632 0.2658 1.2525 0.047 Uiso 1 1 calc R . .
C58 C 1.1333(4) 0.2663(4) 1.1394(2) 0.0236(9) Uani 1 1 d . . .
H58A H 1.0469 0.2212 1.1045 0.028 Uiso 1 1 calc R . .
H58B H 1.1404 0.3393 1.1309 0.028 Uiso 1 1 calc R . .
C59 C 1.2426(5) 0.2455(4) 1.1077(3) 0.0375(11) Uani 1 1 d . . .
H59A H 1.2385 0.2613 1.0463 0.045 Uiso 1 1 calc R . .
H59B H 1.2315 0.171 1.1111 0.045 Uiso 1 1 calc R . .
N1 N 0.7245(5) 0.1677(4) 0.3790(3) 0.0407(10) Uani 1 1 d . . .
N2 N 0.8630(4) 0.0485(3) 0.3627(2) 0.0367(10) Uani 1 1 d . . .
N3 N 0.8584(4) 0.3802(4) 0.8607(2) 0.0364(10) Uani 1 1 d . . .
N4 N 0.7145(5) 0.1867(4) 0.8724(3) 0.0450(11) Uani 1 1 d . . .
N5 N 1.2591(6) 0.3861(5) 0.6200(3) 0.0613(14) Uani 1 1 d . . .
H5A H 1.2466 0.4492 0.6203 0.074 Uiso 1 1 calc R . .
H5B H 1.2656 0.3692 0.5648 0.074 Uiso 1 1 calc R . .
N6 N 1.3760(6) 0.3102(5) 1.1607(4) 0.0652(15) Uani 1 1 d . . .
H6A H 1.3896 0.3793 1.1535 0.078 Uiso 1 1 calc R . .
H6B H 1.4422 0.2939 1.1413 0.078 Uiso 1 1 calc R . .
O1 O 0.9230(4) 0.2912(3) 0.5130(2) 0.0383(8) Uani 1 1 d . . .
O2 O 1.0869(4) 0.1936(3) 0.4713(2) 0.0398(8) Uani 1 1 d . . .
O3 O 1.0067(4) 0.4628(3) 0.6149(2) 0.0449(9) Uani 1 1 d . . .
O4 O 0.8851(4) -0.1052(3) 0.3301(2) 0.0439(9) Uani 1 1 d . . .
O5 O 1.0781(4) 0.3480(3) 0.9657(2) 0.0401(8) Uani 1 1 d . . .
O6 O 0.9124(3) 0.1669(3) 1.0072(2) 0.0370(8) Uani 1 1 d . . .
O7 O 0.9896(4) 0.0411(3) 1.1105(2) 0.0445(9) Uani 1 1 d . . .
O8 O 0.8866(4) 0.5474(3) 0.8317(2) 0.0426(9) Uani 1 1 d . . .
Cu1 Cu 0.90361(6) 0.17362(5) 0.43411(3) 0.0346(2) Uani 1 1 d . . .
Cu2 Cu 0.89484(6) 0.27380(5) 0.92875(3) 0.0345(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.486(7) . ?
C1 C2 1.515(8) . ?
C1 C3 1.528(8) . ?
C1 H1 1 . ?
C2 N2 1.457(7) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 N1 1.271(7) . ?
C4 C5 1.453(8) . ?
C4 H4 0.95 . ?
C5 C6 1.385(8) . ?
C5 C10 1.432(7) . ?
C6 C7 1.382(9) . ?
C6 H6 0.95 . ?
C7 C8 1.403(9) . ?
C7 H7 0.95 . ?
C8 C9 1.363(8) . ?
C8 H8 0.95 . ?
C9 O3 1.376(7) . ?
C9 C10 1.430(7) . ?
C10 O1 1.301(6) . ?
C11 O3 1.422(7) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 O4 1.257(6) . ?
C12 N2 1.335(7) . ?
C12 C13 1.494(7) . ?
C13 C14 1.409(8) . ?
C13 C18 1.413(8) . ?
C14 C15 1.378(8) . ?
C14 H14 0.95 . ?
C15 C16 1.374(9) . ?
C15 H15 0.95 . ?
C16 C17 1.376(8) . ?
C16 H16 0.95 . ?
C17 C18 1.410(8) . ?
C17 H17 0.95 . ?
C18 O2 1.321(6) . ?
C19 N3 1.456(7) . ?
C19 C20 1.530(9) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 N4 1.480(7) . ?
C20 C21 1.511(9) . ?
C20 H20 1 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N4 1.289(8) . ?
C22 C23 1.431(8) . ?
C22 H22 0.95 . ?
C23 C28 1.423(8) . ?
C23 C24 1.425(7) . ?
C24 O6 1.319(6) . ?
C24 C25 1.409(8) . ?
C25 C26 1.374(8) . ?
C25 O7 1.386(6) . ?
C26 C27 1.401(8) . ?
C26 H26 0.95 . ?
C27 C28 1.352(9) . ?
C27 H27 0.95 . ?
C28 H28 0.95 . ?
C29 O7 1.432(7) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 O8 1.255(6) . ?
C30 N3 1.338(7) . ?
C30 C31 1.490(7) . ?
C31 C32 1.413(8) . ?
C31 C36 1.428(7) . ?
C32 C33 1.373(8) . ?
C32 H32 0.95 . ?
C33 C34 1.400(9) . ?
C33 H33 0.95 . ?
C34 C35 1.363(8) . ?
C34 H34 0.95 . ?
C35 C36 1.418(8) . ?
C35 H35 0.95 . ?
C36 O5 1.327(6) . ?
C50 N5 1.488(7) . ?
C50 C51 1.502(6) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.512(7) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.519(9) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.524(9) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 N5 1.511(8) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 N6 1.518(8) . ?
C55 C56 1.538(9) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 C57 1.530(8) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C58 1.504(6) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 C59 1.480(7) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 N6 1.503(8) . ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
N1 Cu1 1.952(4) . ?
N2 Cu1 1.918(4) . ?
N3 Cu2 1.919(4) . ?
N4 Cu2 1.955(5) . ?
N5 H5A 0.92 . ?
N5 H5B 0.92 . ?
N6 H6A 0.92 . ?
N6 H6B 0.92 . ?
O1 Cu1 1.958(4) . ?
O2 Cu1 1.893(4) . ?
O5 Cu2 1.883(4) . ?
O6 Cu2 1.958(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 107.2(4) . . ?
N1 C1 C3 107.7(5) . . ?
C2 C1 C3 111.5(5) . . ?
N1 C1 H1 110.1 . . ?
C2 C1 H1 110.1 . . ?
C3 C1 H1 110.1 . . ?
N2 C2 C1 108.6(5) . . ?
N2 C2 H2A 110 . . ?
C1 C2 H2A 110 . . ?
N2 C2 H2B 110 . . ?
C1 C2 H2B 110 . . ?
H2A C2 H2B 108.4 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 125.7(5) . . ?
N1 C4 H4 117.1 . . ?
C5 C4 H4 117.1 . . ?
C6 C5 C10 120.5(5) . . ?
C6 C5 C4 117.7(5) . . ?
C10 C5 C4 121.6(5) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 118.9(5) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 O3 124.2(5) . . ?
C8 C9 C10 122.6(5) . . ?
O3 C9 C10 113.3(4) . . ?
O1 C10 C9 119.9(5) . . ?
O1 C10 C5 124.3(5) . . ?
C9 C10 C5 115.7(4) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 N2 121.9(5) . . ?
O4 C12 C13 120.1(5) . . ?
N2 C12 C13 117.9(5) . . ?
C14 C13 C18 118.4(5) . . ?
C14 C13 C12 115.9(5) . . ?
C18 C13 C12 125.7(5) . . ?
C15 C14 C13 122.4(5) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.2(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 122.3(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
O2 C18 C17 116.4(5) . . ?
O2 C18 C13 126.0(5) . . ?
C17 C18 C13 117.6(5) . . ?
N3 C19 C20 109.8(5) . . ?
N3 C19 H19A 109.7 . . ?
C20 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C20 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 C21 109.2(5) . . ?
N4 C20 C19 107.1(4) . . ?
C21 C20 C19 111.6(6) . . ?
N4 C20 H20 109.6 . . ?
C21 C20 H20 109.6 . . ?
C19 C20 H20 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 C23 125.2(5) . . ?
N4 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C28 C23 C24 119.6(5) . . ?
C28 C23 C22 117.0(5) . . ?
C24 C23 C22 123.4(5) . . ?
O6 C24 C25 119.0(5) . . ?
O6 C24 C23 124.3(5) . . ?
C25 C24 C23 116.7(5) . . ?
C26 C25 O7 123.9(5) . . ?
C26 C25 C24 122.4(5) . . ?
O7 C25 C24 113.8(5) . . ?
C25 C26 C27 119.9(5) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 121.0(5) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
O7 C29 H29A 109.5 . . ?
O7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 N3 122.2(5) . . ?
O8 C30 C31 119.6(5) . . ?
N3 C30 C31 118.2(5) . . ?
C32 C31 C36 118.1(5) . . ?
C32 C31 C30 116.4(5) . . ?
C36 C31 C30 125.5(5) . . ?
C33 C32 C31 122.9(5) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C34 118.5(5) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 122.3(5) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
O5 C36 C35 117.5(5) . . ?
O5 C36 C31 124.9(5) . . ?
C35 C36 C31 117.5(5) . . ?
N5 C50 C51 113.9(4) . . ?
N5 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N5 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 109.4(4) . . ?
C50 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 111.0(5) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108 . . ?
C52 C53 C54 110.6(5) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N5 C54 C53 112.3(5) . . ?
N5 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
N5 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
N6 C55 C56 109.2(4) . . ?
N6 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
N6 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 C55 110.6(5) . . ?
C57 C56 H56A 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C56 109.0(4) . . ?
C58 C57 H57A 109.9 . . ?
C56 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C56 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C59 C58 C57 112.9(4) . . ?
C59 C58 H58A 109 . . ?
C57 C58 H58A 109 . . ?
C59 C58 H58B 109 . . ?
C57 C58 H58B 109 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 N6 110.9(4) . . ?
C58 C59 H59A 109.5 . . ?
N6 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 108 . . ?
C4 N1 C1 120.4(5) . . ?
C4 N1 Cu1 127.9(4) . . ?
C1 N1 Cu1 111.7(3) . . ?
C12 N2 C2 116.2(4) . . ?
C12 N2 Cu1 127.7(3) . . ?
C2 N2 Cu1 113.8(3) . . ?
C30 N3 C19 116.3(4) . . ?
C30 N3 Cu2 128.0(3) . . ?
C19 N3 Cu2 113.2(4) . . ?
C22 N4 C20 119.6(5) . . ?
C22 N4 Cu2 127.6(4) . . ?
C20 N4 Cu2 112.7(4) . . ?
C50 N5 C54 111.4(5) . . ?
C50 N5 H5A 109.4 . . ?
C54 N5 H5A 109.4 . . ?
C50 N5 H5B 109.4 . . ?
C54 N5 H5B 109.4 . . ?
H5A N5 H5B 108 . . ?
C59 N6 C55 111.1(5) . . ?
C59 N6 H6A 109.4 . . ?
C55 N6 H6A 109.4 . . ?
C59 N6 H6B 109.4 . . ?
C55 N6 H6B 109.4 . . ?
H6A N6 H6B 108 . . ?
C10 O1 Cu1 128.4(3) . . ?
C18 O2 Cu1 124.5(3) . . ?
C9 O3 C11 117.1(4) . . ?
C36 O5 Cu2 125.7(3) . . ?
C24 O6 Cu2 127.4(3) . . ?
C25 O7 C29 116.7(4) . . ?
O2 Cu1 N2 95.50(17) . . ?
O2 Cu1 N1 169.84(18) . . ?
N2 Cu1 N1 84.58(19) . . ?
O2 Cu1 O1 90.00(15) . . ?
N2 Cu1 O1 172.11(18) . . ?
N1 Cu1 O1 91.00(17) . . ?
O5 Cu2 N3 95.07(17) . . ?
O5 Cu2 N4 169.38(19) . . ?
N3 Cu2 N4 85.04(19) . . ?
O5 Cu2 O6 89.48(15) . . ?
N3 Cu2 O6 171.67(17) . . ?
N4 Cu2 O6 91.77(17) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_jpc240309
_database_code_depnum_ccdc_archive 'CCDC 2125506'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination
France
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H15 Cu N2 O3, C5 H12 N, C H4 O'
_chemical_formula_sum            'C23 H31 Cu N3 O4'
_chemical_formula_weight         477.05
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1322(3)
_cell_length_b                   7.6035(2)
_cell_length_c                   13.5075(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.642(2)
_cell_angle_gamma                90
_cell_volume                     1106.19(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      24.09
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            'pale green'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             502
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.978

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_number            10706
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             4259
_reflns_number_gt                3740
_reflns_threshold_expression     >2σ(I)
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0162P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4259
_refine_ls_number_parameters     284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.067
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(12)
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0410(3) -0.3412(4) -0.3202(3) 0.0219(7) Uani 1 1 d . . .
H1 H 0.1123 -0.3935 -0.3345 0.026 Uiso 1 1 calc R . .
C2 C -0.0535(3) -0.2774(4) -0.4058(2) 0.0192(8) Uani 1 1 d . . .
C3 C -0.0395(3) -0.3147(4) -0.5045(3) 0.0294(9) Uani 1 1 d . . .
H3 H 0.034 -0.3718 -0.5109 0.035 Uiso 1 1 calc R . .
C4 C -0.1279(3) -0.2718(5) -0.5910(2) 0.0333(9) Uani 1 1 d . . .
H4 H -0.1168 -0.3 -0.6567 0.04 Uiso 1 1 calc R . .
C5 C -0.2344(3) -0.1859(4) -0.5812(3) 0.0292(9) Uani 1 1 d . . .
H5 H -0.297 -0.156 -0.6408 0.035 Uiso 1 1 calc R . .
C6 C -0.2507(3) -0.1437(4) -0.4870(3) 0.0246(8) Uani 1 1 d . . .
H6 H -0.3233 -0.0815 -0.483 0.029 Uiso 1 1 calc R . .
C7 C -0.1628(3) -0.1899(4) -0.3956(2) 0.0181(8) Uani 1 1 d . . .
C8 C 0.1310(3) -0.4300(4) -0.1472(2) 0.0191(7) Uani 1 1 d . . .
H8 H 0.1093 -0.5579 -0.1531 0.023 Uiso 1 1 calc R . .
C9 C 0.2644(3) -0.4102(5) -0.1554(3) 0.0282(8) Uani 1 1 d . . .
H9A H 0.2724 -0.4624 -0.2198 0.042 Uiso 1 1 calc R . .
H9B H 0.3206 -0.4704 -0.0978 0.042 Uiso 1 1 calc R . .
H9C H 0.286 -0.2851 -0.154 0.042 Uiso 1 1 calc R . .
C10 C 0.1183(3) -0.3656(4) -0.0437(2) 0.0192(7) Uani 1 1 d . . .
H10A H 0.157 -0.4512 0.0102 0.023 Uiso 1 1 calc R . .
H10B H 0.1615 -0.2514 -0.027 0.023 Uiso 1 1 calc R . .
C11 C -0.0498(3) -0.3781(4) 0.0367(2) 0.0165(7) Uani 1 1 d . . .
O4 O 0.0230(2) -0.4294(3) 0.12064(16) 0.0220(5) Uani 1 1 d . . .
C13 C -0.1844(3) -0.3586(4) 0.0336(2) 0.0171(7) Uani 1 1 d . . .
C14 C -0.2765(3) -0.2862(4) -0.0493(2) 0.0178(8) Uani 1 1 d . . .
C15 C -0.3993(3) -0.2780(4) -0.0386(2) 0.0234(8) Uani 1 1 d . . .
H15 H -0.4627 -0.2324 -0.0934 0.028 Uiso 1 1 calc R . .
C16 C -0.4299(3) -0.3338(4) 0.0483(3) 0.0301(9) Uani 1 1 d . . .
H16 H -0.5134 -0.3255 0.0528 0.036 Uiso 1 1 calc R . .
C17 C -0.3402(3) -0.4021(4) 0.1295(3) 0.0279(8) Uani 1 1 d . . .
H17 H -0.3611 -0.441 0.1899 0.034 Uiso 1 1 calc R . .
C18 C -0.2207(3) -0.4122(4) 0.1207(2) 0.0237(8) Uani 1 1 d . . .
H18 H -0.159 -0.4581 0.1767 0.028 Uiso 1 1 calc R . .
C51 C -0.6258(4) -0.0282(5) -0.6367(3) 0.0384(10) Uani 1 1 d . . .
H51A H -0.5508 0.0038 -0.5827 0.046 Uiso 1 1 calc R . .
H51B H -0.6743 0.0804 -0.6585 0.046 Uiso 1 1 calc R . .
C52 C -0.7033(4) -0.1564(5) -0.5935(3) 0.0386(10) Uani 1 1 d . . .
H52A H -0.7345 -0.0975 -0.5396 0.046 Uiso 1 1 calc R . .
H52B H -0.651 -0.257 -0.562 0.046 Uiso 1 1 calc R . .
C53 C -0.8120(3) -0.2231(5) -0.6767(2) 0.0290(8) Uani 1 1 d . . .
H53A H -0.858 -0.3128 -0.6478 0.035 Uiso 1 1 calc R . .
H53B H -0.8695 -0.1246 -0.7028 0.035 Uiso 1 1 calc R . .
N4 N -0.7684(2) -0.3007(3) -0.76163(19) 0.0202(7) Uani 1 1 d . . .
H54A H -0.8359 -0.3396 -0.8113 0.024 Uiso 1 1 calc R . .
H54B H -0.7192 -0.3965 -0.7377 0.024 Uiso 1 1 calc R . .
C54 C -0.6967(3) -0.1735(4) -0.8081(3) 0.0290(9) Uani 1 1 d . . .
H55A H -0.7508 -0.0739 -0.8385 0.035 Uiso 1 1 calc R . .
H55B H -0.6676 -0.2321 -0.8632 0.035 Uiso 1 1 calc R . .
N1 N 0.0375(2) -0.3339(3) -0.2264(2) 0.0162(6) Uani 1 1 d . . .
N2 N -0.0136(2) -0.3452(3) -0.04731(19) 0.0187(6) Uani 1 1 d . . .
C55 C -0.5868(3) -0.1061(5) -0.7273(3) 0.0359(10) Uani 1 1 d . . .
H3A H -0.5433 -0.0151 -0.7576 0.043 Uiso 1 1 calc R . .
H3B H -0.5279 -0.2039 -0.7033 0.043 Uiso 1 1 calc R . .
Cu1 Cu -0.10220(3) -0.24665(5) -0.17544(3) 0.01750(10) Uani 1 1 d . . .
O1 O -0.25539(16) -0.2270(4) -0.13577(15) 0.0211(5) Uani 1 1 d . . .
O2 O -0.18521(19) -0.1509(3) -0.30754(16) 0.0215(5) Uani 1 1 d . . .
O3 O -0.4348(2) -0.0360(3) -0.2547(2) 0.0305(6) Uani 1 1 d . . .
H3C H -0.3829 -0.1123 -0.2262 0.046 Uiso 1 1 calc R . .
C60 C -0.5237(3) -0.1137(5) -0.3360(3) 0.0400(10) Uani 1 1 d . . .
H60A H -0.5713 -0.2016 -0.3088 0.06 Uiso 1 1 calc R . .
H60B H -0.4816 -0.1707 -0.3829 0.06 Uiso 1 1 calc R . .
H60C H -0.5801 -0.0229 -0.3728 0.06 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.279(4) . ?
C1 C2 1.436(4) . ?
C1 H1 0.95 . ?
C2 C3 1.410(4) . ?
C2 C7 1.424(4) . ?
C3 C4 1.364(4) . ?
C3 H3 0.95 . ?
C4 C5 1.389(4) . ?
C4 H4 0.95 . ?
C5 C6 1.367(4) . ?
C5 H5 0.95 . ?
C6 C7 1.412(4) . ?
C6 H6 0.95 . ?
C7 O2 1.310(3) . ?
C8 N1 1.483(4) . ?
C8 C10 1.522(4) . ?
C8 C9 1.525(4) . ?
C8 H8 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 N2 1.465(3) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 O4 1.276(3) . ?
C11 N2 1.321(4) . ?
C11 C13 1.496(4) . ?
C13 C18 1.397(4) . ?
C13 C14 1.425(4) . ?
C14 O1 1.327(3) . ?
C14 C15 1.412(4) . ?
C15 C16 1.369(4) . ?
C15 H15 0.95 . ?
C16 C17 1.385(5) . ?
C16 H16 0.95 . ?
C17 C18 1.368(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C51 C52 1.512(5) . ?
C51 C55 1.518(5) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.516(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 N4 1.478(4) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
N4 C54 1.490(4) . ?
N4 H54A 0.92 . ?
N4 H54B 0.92 . ?
C54 C55 1.509(5) . ?
C54 H55A 0.99 . ?
C54 H55B 0.99 . ?
N1 Cu1 1.967(2) . ?
N2 Cu1 1.915(3) . ?
C55 H3A 0.99 . ?
C55 H3B 0.99 . ?
Cu1 O1 1.9181(17) . ?
Cu1 O2 1.932(2) . ?
O3 C60 1.409(4) . ?
O3 H3C 0.84 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?

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
N1 C1 C2 125.6(3) . . ?
N1 C1 H1 117.2 . . ?
C2 C1 H1 117.2 . . ?
C3 C2 C7 119.1(3) . . ?
C3 C2 C1 117.4(3) . . ?
C7 C2 C1 123.4(3) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 H6 119 . . ?
C7 C6 H6 119 . . ?
O2 C7 C6 119.3(3) . . ?
O2 C7 C2 123.8(3) . . ?
C6 C7 C2 116.9(3) . . ?
N1 C8 C10 107.0(2) . . ?
N1 C8 C9 114.7(3) . . ?
C10 C8 C9 110.7(3) . . ?
N1 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C9 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C8 109.1(2) . . ?
N2 C10 H10A 109.9 . . ?
C8 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C8 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 N2 123.9(3) . . ?
O4 C11 C13 117.5(3) . . ?
N2 C11 C13 118.6(3) . . ?
C18 C13 C14 118.1(3) . . ?
C18 C13 C11 116.6(3) . . ?
C14 C13 C11 125.3(3) . . ?
O1 C14 C15 117.8(3) . . ?
O1 C14 C13 124.8(3) . . ?
C15 C14 C13 117.4(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 123.5(3) . . ?
C17 C18 H18 118.2 . . ?
C13 C18 H18 118.2 . . ?
C52 C51 C55 111.5(3) . . ?
C52 C51 H51A 109.3 . . ?
C55 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C55 C51 H51B 109.3 . . ?
H51A C51 H51B 108 . . ?
C51 C52 C53 110.9(3) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108 . . ?
N4 C53 C52 110.6(3) . . ?
N4 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
N4 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C53 N4 C54 112.6(2) . . ?
C53 N4 H54A 109.1 . . ?
C54 N4 H54A 109.1 . . ?
C53 N4 H54B 109.1 . . ?
C54 N4 H54B 109.1 . . ?
H54A N4 H54B 107.8 . . ?
N4 C54 C55 109.8(3) . . ?
N4 C54 H55A 109.7 . . ?
C55 C54 H55A 109.7 . . ?
N4 C54 H55B 109.7 . . ?
C55 C54 H55B 109.7 . . ?
H55A C54 H55B 108.2 . . ?
C1 N1 C8 120.1(3) . . ?
C1 N1 Cu1 125.9(2) . . ?
C8 N1 Cu1 112.76(18) . . ?
C11 N2 C10 118.2(3) . . ?
C11 N2 Cu1 130.6(2) . . ?
C10 N2 Cu1 110.77(19) . . ?
C54 C55 C51 111.7(3) . . ?
C54 C55 H3A 109.3 . . ?
C51 C55 H3A 109.3 . . ?
C54 C55 H3B 109.3 . . ?
C51 C55 H3B 109.3 . . ?
H3A C55 H3B 107.9 . . ?
N2 Cu1 O1 93.97(10) . . ?
N2 Cu1 O2 177.23(10) . . ?
O1 Cu1 O2 88.70(9) . . ?
N2 Cu1 N1 84.95(10) . . ?
O1 Cu1 N1 163.91(11) . . ?
O2 Cu1 N1 92.28(9) . . ?
C14 O1 Cu1 125.98(18) . . ?
C7 O2 Cu1 126.66(19) . . ?
C60 O3 H3C 109.5 . . ?
O3 C60 H60A 109.5 . . ?
O3 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O3 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
N4 H54A O4 0.92 1.75 2.648(3) 165.8 1_454
N4 H54B O3 0.92 2.04 2.849(3) 145.9 2_444
N4 H54B O2 0.92 2.36 2.911(3) 118.2 2_444
O3 H3C O1 0.84 1.84 2.656(3) 163 .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_jpc121006
_database_code_depnum_ccdc_archive 'CCDC 2125505'
loop_
_audit_author_name
_audit_author_address
'Laure Vendier'
;Laboratoire de Chimie de Coordination
France
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H58 Cu2 F24 N8 O18 Tb2'
_chemical_formula_sum            'C66 H58 Cu2 F24 N8 O18 Tb2'
_chemical_formula_weight         2152.17
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.762(5)
_cell_length_b                   13.282(5)
_cell_length_c                   14.143(5)
_cell_angle_alpha                110.869(5)
_cell_angle_beta                 94.722(5)
_cell_angle_gamma                93.723(5)
_cell_volume                     2046.9(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    180
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      26.05
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.125
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1058
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8122
_exptl_absorpt_correction_T_max  0.9321

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      180
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Stoe IPDS'
_diffrn_measurement_method       φ
_diffrn_standards_number         200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  4
_diffrn_standards_decay_%        0.1
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_number            19355
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_reflns_number_total             7025
_reflns_number_gt                6104
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1638P)²+21.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7025
_refine_ls_number_parameters     429
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2325
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.154
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.244

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C24 C 0.425(2) 0.3039(18) 0.4348(17) 0.096(6) Uiso 1 1 d . . .
C27A C 0.5552(15) 0.3359(13) 0.4668(12) 0.108(4) Uiso 1 1 d D . .
F7A F 0.6040(18) 0.2478(11) 0.4580(14) 0.171(4) Uiso 1 1 d D . .
F8A F 0.6076(18) 0.3864(14) 0.4168(13) 0.171(4) Uiso 1 1 d D . .
F9A F 0.5594(18) 0.3968(14) 0.5622(11) 0.171(4) Uiso 1 1 d D . .
C25 C 0.340(2) 0.343(2) 0.505(2) 0.109(7) Uiso 1 1 d . . .
H25 H 0.3631 0.3863 0.5727 0.131 Uiso 1 1 calc R . .
C26 C 0.2081(18) 0.312(2) 0.464(2) 0.123(8) Uiso 1 1 d D . .
C28A C 0.1399(15) 0.3610(13) 0.5465(12) 0.108(4) Uiso 1 1 d D . .
F10A F 0.1775(16) 0.4593(13) 0.6056(14) 0.174(4) Uiso 1 1 d D . .
F11A F 0.1057(17) 0.3024(13) 0.5959(15) 0.174(4) Uiso 1 1 d D . .
F12A F 0.0412(14) 0.3630(15) 0.4946(13) 0.174(4) Uiso 1 1 d D . .
C32 C 0.4986(10) 0.0623(9) 0.1913(8) 0.039(2) Uani 1 1 d . . .
H32 H 0.5275 0.1242 0.2466 0.047 Uiso 1 1 calc R . .
C33 C 0.5281(14) -0.1132(12) 0.0740(12) 0.065(4) Uani 1 1 d . . .
H33A H 0.5416 -0.1751 0.0918 0.097 Uiso 1 1 calc R . .
H33B H 0.5699 -0.1148 0.018 0.097 Uiso 1 1 calc R . .
H33C H 0.4477 -0.1148 0.0546 0.097 Uiso 1 1 calc R . .
C34 C 0.6717(13) -0.0142(16) 0.2169(13) 0.072(4) Uani 1 1 d . . .
H34A H 0.7067 0.0589 0.2491 0.107 Uiso 1 1 calc R . .
H34B H 0.7217 -0.0568 0.1718 0.107 Uiso 1 1 calc R . .
H34C H 0.6583 -0.0443 0.268 0.107 Uiso 1 1 calc R . .
C36 C 0.1204(9) 0.0541(8) -0.0305(8) 0.032(2) Uani 1 1 d . . .
N4 N 0.5662(9) -0.0148(10) 0.1609(8) 0.049(3) Uani 1 1 d . . .
O5 O 0.3999(7) 0.0600(6) 0.1531(6) 0.0386(17) Uani 1 1 d . . .
O6 O 0.1853(7) 0.0963(6) 0.0541(5) 0.0378(16) Uani 1 1 d . . .
O7 O 0.1857(8) 0.2355(7) 0.3924(6) 0.054(2) Uani 1 1 d . . .
O8 O 0.4039(8) 0.2436(7) 0.3415(7) 0.054(2) Uani 1 1 d . . .
C1 C 0.2938(9) -0.0618(9) 0.2773(8) 0.034(2) Uani 1 1 d . A .
C2 C 0.3895(10) -0.0094(10) 0.3493(8) 0.041(2) Uani 1 1 d . . .
H2 H 0.3954 0.0654 0.3824 0.049 Uiso 1 1 calc R . .
C3 C 0.4742(11) -0.0668(12) 0.3715(10) 0.048(3) Uani 1 1 d . . .
H3 H 0.5359 -0.0302 0.4197 0.058 Uiso 1 1 calc R . .
C4 C 0.4696(12) -0.1773(14) 0.3239(12) 0.062(4) Uani 1 1 d . . .
H4 H 0.5292 -0.215 0.3369 0.074 Uiso 1 1 calc R . .
C5 C 0.3747(12) -0.2311(11) 0.2565(12) 0.057(3) Uani 1 1 d . . .
H5 H 0.3689 -0.3063 0.2269 0.068 Uiso 1 1 calc R . .
C6 C 0.2851(10) -0.1747(10) 0.2307(9) 0.042(2) Uani 1 1 d . . .
C7 C -0.0506(9) 0.1269(8) 0.1769(8) 0.033(2) Uani 1 1 d . A .
C8 C -0.1265(9) 0.0621(8) 0.0911(8) 0.034(2) Uani 1 1 d . . .
C9 C -0.2209(10) 0.1094(9) 0.0613(10) 0.044(3) Uani 1 1 d . . .
H9 H -0.27 0.0691 0.0031 0.053 Uiso 1 1 calc R . .
C10 C -0.2411(12) 0.2131(11) 0.1162(11) 0.060(4) Uani 1 1 d . . .
H10 H -0.3011 0.2439 0.0933 0.072 Uiso 1 1 calc R . .
C11 C -0.1728(12) 0.2723(10) 0.2054(10) 0.053(3) Uani 1 1 d . . .
H11 H -0.1906 0.3404 0.2458 0.063 Uiso 1 1 calc R . .
C12 C -0.0767(9) 0.2292(9) 0.2348(9) 0.039(2) Uani 1 1 d . . .
H12 H -0.0297 0.2699 0.2942 0.046 Uiso 1 1 calc R . .
C13 C 0.1881(11) -0.2415(9) 0.1633(9) 0.046(3) Uani 1 1 d . . .
H13 H 0.1937 -0.3155 0.1348 0.055 Uiso 1 1 calc R . .
C14 C -0.0023(12) -0.2809(9) 0.0752(10) 0.050(3) Uani 1 1 d . . .
C15A C 0.026(3) -0.398(3) 0.012(3) 0.069(6) Uani 0.44 1 d P A 1
H15A H 0.0921 -0.3929 -0.0231 0.103 Uiso 0.44 1 calc PR A 1
H15B H -0.038 -0.4356 -0.0372 0.103 Uiso 0.44 1 calc PR A 1
H15C H 0.0427 -0.436 0.0566 0.103 Uiso 0.44 1 calc PR A 1
C15B C -0.098(3) -0.303(2) 0.144(2) 0.069(6) Uani 0.56 1 d P A 2
H15D H -0.0676 -0.3453 0.1809 0.103 Uiso 0.56 1 calc PR A 2
H15E H -0.1653 -0.3422 0.1 0.103 Uiso 0.56 1 calc PR A 2
H15F H -0.1162 -0.2354 0.1902 0.103 Uiso 0.56 1 calc PR A 2
C17 C -0.0563(12) -0.2268(8) 0.0070(9) 0.046(3) Uani 1 1 d . A .
H17 H -0.0839 -0.2607 -0.0615 0.055 Uiso 1 1 calc R . .
C19 C 0.388(2) 0.3719(19) 0.1864(18) 0.099(6) Uiso 1 1 d . A .
C22A C 0.5069(15) 0.4186(12) 0.1615(11) 0.108(4) Uiso 1 1 d D . .
F1A F 0.5272(16) 0.3644(12) 0.0700(10) 0.159(4) Uiso 1 1 d D . .
F2A F 0.5855(16) 0.4071(13) 0.2278(11) 0.159(4) Uiso 1 1 d D . .
F3A F 0.5068(17) 0.5219(11) 0.1766(12) 0.159(4) Uiso 1 1 d D . .
C20 C 0.301(2) 0.456(2) 0.228(2) 0.117(8) Uiso 1 1 d . . .
H20 H 0.3127 0.5258 0.227 0.14 Uiso 1 1 calc R . .
C21 C 0.2025(18) 0.4235(16) 0.2663(15) 0.084(5) Uiso 1 1 d . A .
C23A C 0.1283(13) 0.5090(12) 0.3071(11) 0.108(4) Uiso 1 1 d D . .
F4A F 0.1746(13) 0.6082(12) 0.3275(12) 0.146(3) Uiso 1 1 d D . .
F5A F 0.0334(13) 0.4927(13) 0.2472(10) 0.146(3) Uiso 1 1 d D . .
F6A F 0.1037(14) 0.5027(13) 0.3948(10) 0.146(3) Uiso 1 1 d D . .
C29 C -0.0632(11) 0.0303(10) 0.3773(8) 0.044(3) Uani 1 1 d . A .
H29 H -0.0334 0.0946 0.3724 0.053 Uiso 1 1 calc R . .
C30 C -0.1790(12) -0.0575(12) 0.4637(10) 0.055(3) Uani 1 1 d . . .
H30A H -0.2591 -0.0709 0.4391 0.082 Uiso 1 1 calc R . .
H30B H -0.1696 -0.0468 0.5348 0.082 Uiso 1 1 calc R . .
H30C H -0.1403 -0.1184 0.4266 0.082 Uiso 1 1 calc R . .
C31 C -0.1548(15) 0.1409(13) 0.5202(11) 0.066(4) Uani 1 1 d . . .
H31A H -0.1129 0.198 0.5069 0.1 Uiso 1 1 calc R . .
H31B H -0.132 0.1458 0.5886 0.1 Uiso 1 1 calc R . .
H31C H -0.2355 0.1477 0.5121 0.1 Uiso 1 1 calc R . .
N1 N 0.0959(9) -0.2073(7) 0.1399(7) 0.043(2) Uani 1 1 d . A .
N2 N -0.0571(8) -0.1109(6) 0.0686(6) 0.0332(18) Uani 1 1 d . . .
N3 N -0.1309(9) 0.0377(9) 0.4497(7) 0.046(2) Uani 1 1 d . . .
O1 O 0.2166(6) -0.0011(5) 0.2556(5) 0.0338(15) Uani 1 1 d . . .
O2 O 0.0476(6) 0.0934(5) 0.2071(5) 0.0322(15) Uani 1 1 d . . .
O3 O 0.1730(7) 0.3279(6) 0.2469(7) 0.049(2) Uani 1 1 d . . .
O4 O 0.3680(8) 0.2763(6) 0.1585(8) 0.056(2) Uani 1 1 d . . .
O9 O -0.0367(8) -0.0547(8) 0.3163(6) 0.050(2) Uani 1 1 d . . .
Cu1 Cu 0.06359(11) -0.05668(9) 0.18022(9) 0.0317(3) Uani 1 1 d . A .
Tb1 Tb 0.24295(4) 0.16092(3) 0.21917(3) 0.0310(2) Uani 1 1 d . A .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C24 O8 1.27(2) . ?
C24 C25 1.45(3) . ?
C24 C27A 1.55(3) . ?
C27A F8A 1.30(3) . ?
C27A F9A 1.298(10) . ?
C27A F7A 1.31(3) . ?
C25 C26 1.59(3) . ?
C25 H25 0.93 . ?
C26 O7 1.15(3) . ?
C26 C28A 1.45(3) . ?
C28A F11A 1.28(3) . ?
C28A F10A 1.30(3) . ?
C28A F12A 1.328(10) . ?
C32 O5 1.233(13) . ?
C32 N4 1.310(16) . ?
C32 H32 0.93 . ?
C33 N4 1.452(19) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 N4 1.414(18) . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C36 O6 1.282(12) . ?
C36 N2 1.308(13) 2 ?
C36 C8 1.485(14) 2 ?
O5 Tb1 2.406(8) . ?
O6 Tb1 2.210(7) . ?
O7 Tb1 2.463(9) . ?
O8 Tb1 2.371(8) . ?
C1 O1 1.339(12) . ?
C1 C6 1.400(16) . ?
C1 C2 1.412(16) . ?
C2 C3 1.375(17) . ?
C2 H2 0.93 . ?
C3 C4 1.37(2) . ?
C3 H3 0.93 . ?
C4 C5 1.38(2) . ?
C4 H4 0.93 . ?
C5 C6 1.427(15) . ?
C5 H5 0.93 . ?
C6 C13 1.444(17) . ?
C7 O2 1.354(12) . ?
C7 C12 1.384(15) . ?
C7 C8 1.409(15) . ?
C8 C9 1.418(14) . ?
C8 C36 1.485(14) 2 ?
C9 C10 1.366(18) . ?
C9 H9 0.93 . ?
C10 C11 1.378(18) . ?
C10 H10 0.93 . ?
C11 C12 1.397(17) . ?
C11 H11 0.93 . ?
C12 H12 0.93 . ?
C13 N1 1.266(15) . ?
C13 H13 0.93 . ?
C14 N1 1.473(15) . ?
C14 C17 1.516(16) . ?
C14 C15A 1.57(4) . ?
C14 C15B 1.62(3) . ?
C15A H15A 0.96 . ?
C15A H15B 0.96 . ?
C15A H15C 0.96 . ?
C15B H15D 0.96 . ?
C15B H15E 0.96 . ?
C15B H15F 0.96 . ?
C17 N2 1.476(13) . ?
C17 H17 0.93 . ?
C19 O4 1.19(2) . ?
C19 C20 1.56(3) . ?
C19 C22A 1.61(3) . ?
C22A F1A 1.288(10) . ?
C22A F3A 1.311(10) . ?
C22A F2A 1.318(10) . ?
C20 C21 1.43(3) . ?
C20 H20 0.93 . ?
C21 O3 1.22(2) . ?
C21 C23A 1.46(3) . ?
C23A F5A 1.302(10) . ?
C23A F4A 1.313(10) . ?
C23A F6A 1.326(10) . ?
C29 O9 1.229(15) . ?
C29 N3 1.329(15) . ?
C29 H29 0.93 . ?
C30 N3 1.435(17) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 N3 1.440(18) . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
N1 Cu1 1.947(9) . ?
N2 C36 1.308(13) 2 ?
N2 Cu1 1.927(9) . ?
O1 Cu1 1.968(7) . ?
O1 Tb1 2.392(7) . ?
O2 Cu1 1.917(7) . ?
O2 Tb1 2.382(7) . ?
O3 Tb1 2.328(7) . ?
O4 Tb1 2.470(9) . ?
O9 Cu1 2.332(8) . ?
Cu1 Tb1 3.3150(16) . ?

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
O8 C24 C25 126(2) . . ?
O8 C24 C27A 111.6(18) . . ?
C25 C24 C27A 122(2) . . ?
F8A C27A F9A 110.9(11) . . ?
F8A C27A F7A 108.8(11) . . ?
F9A C27A F7A 109.9(11) . . ?
F8A C27A C24 116.3(17) . . ?
F9A C27A C24 102.7(16) . . ?
F7A C27A C24 108.1(16) . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
O7 C26 C28A 130(2) . . ?
O7 C26 C25 116.2(18) . . ?
C28A C26 C25 110(2) . . ?
F11A C28A F10A 112.7(11) . . ?
F11A C28A F12A 99.9(13) . . ?
F10A C28A F12A 108.7(11) . . ?
F11A C28A C26 117.1(19) . . ?
F10A C28A C26 115.0(19) . . ?
F12A C28A C26 101.1(14) . . ?
O5 C32 N4 125.7(11) . . ?
O5 C32 H32 117.2 . . ?
N4 C32 H32 117.2 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C36 N2 122.7(9) . 2 ?
O6 C36 C8 117.8(9) . 2 ?
N2 C36 C8 119.2(9) 2 2 ?
C32 N4 C34 122.7(13) . . ?
C32 N4 C33 120.5(11) . . ?
C34 N4 C33 116.3(12) . . ?
C32 O5 Tb1 131.6(7) . . ?
C36 O6 Tb1 161.0(7) . . ?
C26 O7 Tb1 138.2(15) . . ?
C24 O8 Tb1 138.7(13) . . ?
O1 C1 C6 123.1(10) . . ?
O1 C1 C2 118.5(10) . . ?
C6 C1 C2 118.4(10) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 121.4(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.6(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C6 121.9(12) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.5(11) . . ?
C1 C6 C13 125.4(10) . . ?
C5 C6 C13 116.0(11) . . ?
O2 C7 C12 117.5(9) . . ?
O2 C7 C8 123.1(9) . . ?
C12 C7 C8 119.4(10) . . ?
C7 C8 C9 118.0(9) . . ?
C7 C8 C36 126.1(9) . 2 ?
C9 C8 C36 115.8(9) . 2 ?
C10 C9 C8 121.3(11) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.2(11) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.6(11) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 121.0(11) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C6 125.3(10) . . ?
N1 C13 H13 117.4 . . ?
C6 C13 H13 117.4 . . ?
N1 C14 C17 107.9(9) . . ?
N1 C14 C15A 115.0(16) . . ?
C17 C14 C15A 111.4(16) . . ?
N1 C14 C15B 111.0(14) . . ?
C17 C14 C15B 108.6(14) . . ?
C15A C14 C15B 102.8(19) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N2 C17 C14 107.9(9) . . ?
N2 C17 H17 126.1 . . ?
C14 C17 H17 126.1 . . ?
O4 C19 C20 126(2) . . ?
O4 C19 C22A 117.5(19) . . ?
C20 C19 C22A 115.8(19) . . ?
F1A C22A F3A 110.9(11) . . ?
F1A C22A F2A 110.3(11) . . ?
F3A C22A F2A 108.8(10) . . ?
F1A C22A C19 111.3(16) . . ?
F3A C22A C19 110.8(16) . . ?
F2A C22A C19 104.7(15) . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
O3 C21 C20 121(2) . . ?
O3 C21 C23A 123.2(18) . . ?
C20 C21 C23A 114.3(18) . . ?
F5A C23A F4A 108.8(10) . . ?
F5A C23A F6A 108.7(10) . . ?
F4A C23A F6A 106.8(10) . . ?
F5A C23A C21 111.3(15) . . ?
F4A C23A C21 115.7(16) . . ?
F6A C23A C21 105.3(15) . . ?
O9 C29 N3 125.3(12) . . ?
O9 C29 H29 117.3 . . ?
N3 C29 H29 117.3 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C13 N1 C14 122.3(10) . . ?
C13 N1 Cu1 126.5(8) . . ?
C14 N1 Cu1 111.2(7) . . ?
C36 N2 C17 117.4(9) 2 . ?
C36 N2 Cu1 127.2(7) 2 . ?
C17 N2 Cu1 113.6(7) . . ?
C29 N3 C30 121.0(11) . . ?
C29 N3 C31 121.7(12) . . ?
C30 N3 C31 117.3(12) . . ?
C1 O1 Cu1 125.2(6) . . ?
C1 O1 Tb1 130.4(6) . . ?
Cu1 O1 Tb1 98.5(3) . . ?
C7 O2 Cu1 121.8(6) . . ?
C7 O2 Tb1 131.1(6) . . ?
Cu1 O2 Tb1 100.4(3) . . ?
C21 O3 Tb1 143.1(12) . . ?
C19 O4 Tb1 131.6(13) . . ?
C29 O9 Cu1 121.5(8) . . ?
O2 Cu1 N2 95.5(3) . . ?
O2 Cu1 N1 171.7(4) . . ?
N2 Cu1 N1 84.7(4) . . ?
O2 Cu1 O1 83.7(3) . . ?
N2 Cu1 O1 160.3(4) . . ?
N1 Cu1 O1 93.3(4) . . ?
O2 Cu1 O9 91.8(3) . . ?
N2 Cu1 O9 100.9(4) . . ?
N1 Cu1 O9 96.2(4) . . ?
O1 Cu1 O9 98.7(3) . . ?
O2 Cu1 Tb1 45.0(2) . . ?
N2 Cu1 Tb1 123.0(2) . . ?
N1 Cu1 Tb1 128.6(3) . . ?
O1 Cu1 Tb1 45.5(2) . . ?
O9 Cu1 Tb1 116.1(2) . . ?
O6 Tb1 O3 94.3(3) . . ?
O6 Tb1 O8 143.5(3) . . ?
O3 Tb1 O8 91.2(3) . . ?
O6 Tb1 O2 75.6(3) . . ?
O3 Tb1 O2 85.5(3) . . ?
O8 Tb1 O2 140.9(3) . . ?
O6 Tb1 O1 100.0(3) . . ?
O3 Tb1 O1 143.0(3) . . ?
O8 Tb1 O1 96.9(3) . . ?
O2 Tb1 O1 65.7(2) . . ?
O6 Tb1 O5 78.9(3) . . ?
O3 Tb1 O5 141.7(3) . . ?
O8 Tb1 O5 74.6(3) . . ?
O2 Tb1 O5 127.7(2) . . ?
O1 Tb1 O5 75.0(2) . . ?
O6 Tb1 O7 146.3(3) . . ?
O3 Tb1 O7 69.8(3) . . ?
O8 Tb1 O7 68.7(3) . . ?
O2 Tb1 O7 73.7(3) . . ?
O1 Tb1 O7 79.7(3) . . ?
O5 Tb1 O7 131.9(3) . . ?
O6 Tb1 O4 78.5(3) . . ?
O3 Tb1 O4 68.8(3) . . ?
O8 Tb1 O4 70.0(4) . . ?
O2 Tb1 O4 141.7(3) . . ?
O1 Tb1 O4 147.5(3) . . ?
O5 Tb1 O4 72.9(3) . . ?
O7 Tb1 O4 119.3(3) . . ?
O6 Tb1 Cu1 74.6(2) . . ?
O3 Tb1 Cu1 120.1(2) . . ?
O8 Tb1 Cu1 131.7(3) . . ?
O2 Tb1 Cu1 34.66(16) . . ?
O1 Tb1 Cu1 35.95(17) . . ?
O5 Tb1 Cu1 94.64(18) . . ?
O7 Tb1 Cu1 87.7(2) . . ?
O4 Tb1 Cu1 152.1(2) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_JPC210613
_database_code_depnum_ccdc_archive 'CCDC 2094994'
loop_
_audit_author_name
_audit_author_address
'Carine Duhayon'
;LCC CNRS
France
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;

_exptl_special_details           
; 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   32.1119(8)
_cell_length_b                   13.6748(3)
_cell_length_c                   17.8270(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.4280(10)
_cell_angle_gamma                90
_cell_volume                     7825.8(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Gd -0.1653 3.9035 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454 101.3980
2.4196 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C66 H62 Cu2 F24 Gd2 N8 O18 
# Dc =      1.83 Fooo =   4240.00 Mu =     23.38 M =   1076.40
# Found Formula = C66 H62 Cu2 F24 Gd2 N8 O18 
# Dc =      1.83 FOOO =   4240.00 Mu =     23.38 M =   1076.40

_chemical_formula_sum            'C66 H62 Cu2 F24 Gd2 N8 O18'
_chemical_formula_moiety         'C66 H62 Cu2 F24 Gd2 N8 O18'
_chemical_compound_source        ?
_chemical_formula_weight         2152.80


_cell_measurement_reflns_used    9728
_cell_measurement_theta_min      2
_cell_measurement_theta_max      32
_cell_measurement_temperature    100

_exptl_crystal_description       planar
_exptl_crystal_colour            violet
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4240
_exptl_absorpt_coefficient_mu    2.338

# Sheldrick geometric approximatio 0.63 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            98609
_reflns_number_total             13378
_diffrn_reflns_av_R_equivalents  0.036
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13378 
# Theoretical number of reflections is about 26736 


_diffrn_reflns_theta_min         1.269
_diffrn_reflns_theta_max         31.807
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        31.807
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_reflns_limit_h_min              -47
_reflns_limit_h_max              47
_reflns_limit_k_min              0
_reflns_limit_k_max              20
_reflns_limit_l_min              0
_reflns_limit_l_max              26

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.64
_refine_diff_density_max         1.39


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_reflns_threshold_expression I>0.0\s(I)
_reflns_number_gt                10059
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_gt          0.0278
_refine_ls_number_restraints     0
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10059
_refine_ls_R_factor_ref          0.0268
_refine_ls_R_factor_all          0.0268
_refine_ls_wR_factor_ref         0.0278
_refine_ls_goodness_of_fit_ref   1.0888
_refine_ls_shift/su_max          0.0045575
_refine_ls_shift/su_mean         0.0000444


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13345
_oxford_refine_ls_R_factor_all   0.0428
_oxford_refine_ls_wR_factor_all  0.0419

# The values computed with a 2 sigma cutoff - a la SHELX 
_oxford_reflns_threshold_expression I>2.0\s(I)
_oxford_reflns_number_gt         10508
_oxford_refine_ls_R_factor_gt    0.0285
_oxford_refine_ls_wR_factor_gt   0.0285


# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.191 0.122 0.908E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.272552(7) 0.229787(16) 0.340176(13) 0.0146 1.0000 Uani . . . . . .
Gd1 Gd 0.364829(3) 0.243543(7) 0.427459(5) 0.0157 1.0000 Uani . . . . . .
C1 C 0.33637(7) 0.10144(14) 0.27673(11) 0.0179 1.0000 Uani . . . . . .
C2 C 0.37804(7) 0.08452(16) 0.25731(13) 0.0231 1.0000 Uani . . . . . .
C3 C 0.38844(8) 0.00852(17) 0.20995(14) 0.0274 1.0000 Uani . . . . . .
C4 C 0.35787(8) -0.05371(17) 0.18016(14) 0.0282 1.0000 Uani . . . . . .
C5 C 0.31695(8) -0.03885(16) 0.19943(13) 0.0249 1.0000 Uani . . . . . .
C6 C 0.30528(7) 0.03824(14) 0.24674(11) 0.0182 1.0000 Uani . . . . . .
C7 C 0.26101(7) 0.04845(14) 0.25873(12) 0.0192 1.0000 Uani . . . . . .
C8 C 0.19836(7) 0.12764(15) 0.29758(12) 0.0195 1.0000 Uani . . . . . .
C9 C 0.18986(7) 0.17448(15) 0.37380(12) 0.0189 1.0000 Uani . . . . . .
C10 C 0.21495(6) 0.30734(13) 0.44746(11) 0.0150 1.0000 Uani . . . . . .
C11 C 0.24471(6) 0.38867(13) 0.46494(11) 0.0156 1.0000 Uani . . . . . .
C12 C 0.23153(7) 0.45837(14) 0.51734(12) 0.0187 1.0000 Uani . . . . . .
C13 C 0.25545(7) 0.53919(15) 0.53660(13) 0.0222 1.0000 Uani . . . . . .
C14 C 0.29293(7) 0.55401(15) 0.50060(13) 0.0223 1.0000 Uani . . . . . .
C15 C 0.30687(7) 0.48659(14) 0.44909(12) 0.0194 1.0000 Uani . . . . . .
C16 C 0.28416(6) 0.40054(13) 0.43277(11) 0.0156 1.0000 Uani . . . . . .
C17 C 0.43468(8) 0.53185(18) 0.49908(17) 0.0325 1.0000 Uani . . . . . .
C18 C 0.42294(7) 0.42372(16) 0.50998(13) 0.0238 1.0000 Uani . . . . . .
C19 C 0.44497(7) 0.36997(18) 0.56349(14) 0.0276 1.0000 Uani . . . . . .
C20 C 0.43355(7) 0.27266(17) 0.57727(13) 0.0242 1.0000 Uani . . . . . .
C21 C 0.45607(8) 0.2214(2) 0.64338(16) 0.0343 1.0000 Uani . . . . . .
C22 C 0.41978(9) 0.4696(2) 0.25579(17) 0.0371 1.0000 Uani . . . . . .
C23 C 0.42198(8) 0.37839(18) 0.30633(14) 0.0271 1.0000 Uani . . . . . .
C24 C 0.46132(8) 0.34325(19) 0.32925(15) 0.0297 1.0000 Uani . . . . . .
C25 C 0.46450(7) 0.25652(18) 0.36914(12) 0.0254 1.0000 Uani . . . . . .
C26 C 0.50766(8) 0.2103(2) 0.38093(18) 0.0374 1.0000 Uani . . . . . .
C27 C 0.30598(8) 0.30797(17) 0.19224(13) 0.0280 1.0000 Uani . . . . . .
C28 C 0.28184(10) 0.19870(19) 0.09299(15) 0.0345 1.0000 Uani . . . . . .
C29 C 0.35674(9) 0.2383(2) 0.10811(16) 0.0409 1.0000 Uani . . . . . .
C30 C 0.40141(8) 0.01091(17) 0.42983(14) 0.0267 1.0000 Uani . . . . . .
C31 C 0.35406(10) -0.1200(2) 0.3990(2) 0.0449 1.0000 Uani . . . . . .
C32 C 0.43014(12) -0.1472(2) 0.3970(2) 0.0523 1.0000 Uani . . . . . .
C33 C 0.18121(8) 0.18803(19) 0.23247(14) 0.0294 1.0000 Uani . . . . . .
N1 N 0.24404(6) 0.12072(12) 0.29210(10) 0.0178 1.0000 Uani . . . . . .
N2 N 0.22047(5) 0.25257(12) 0.38803(9) 0.0159 1.0000 Uani . . . . . .
N3 N 0.31450(6) 0.25354(15) 0.13274(11) 0.0257 1.0000 Uani . . . . . .
N4 N 0.39550(7) -0.08269(15) 0.41301(12) 0.0278 1.0000 Uani . . . . . .
O1 O 0.32798(5) 0.17601(10) 0.32230(8) 0.0186 1.0000 Uani . . . . . .
O2 O 0.30269(5) 0.33412(10) 0.38922(8) 0.0174 1.0000 Uani . . . . . .
O3 O 0.18361(5) 0.29640(11) 0.48943(8) 0.0197 1.0000 Uani . . . . . .
O4 O 0.39362(5) 0.39590(12) 0.46750(10) 0.0240 1.0000 Uani . . . . . .
O5 O 0.40628(5) 0.22220(13) 0.54511(9) 0.0247 1.0000 Uani . . . . . .
O6 O 0.38726(5) 0.34291(13) 0.31979(10) 0.0266 1.0000 Uani . . . . . .
O7 O 0.43583(5) 0.20729(13) 0.39732(10) 0.0261 1.0000 Uani . . . . . .
O8 O 0.27057(6) 0.31985(13) 0.21710(10) 0.0282 1.0000 Uani . . . . . .
O9 O 0.37284(5) 0.07054(11) 0.43689(10) 0.0237 1.0000 Uani . . . . . .
F1 F 0.44747(7) 0.54833(13) 0.42951(11) 0.0486 1.0000 Uani . . . . . .
F2 F 0.40219(6) 0.58943(13) 0.51025(15) 0.0548 1.0000 Uani . . . . . .
F3 F 0.46533(6) 0.56196(13) 0.54545(12) 0.0495 1.0000 Uani . . . . . .
F4 F 0.49264(5) 0.26270(14) 0.66216(11) 0.0455 1.0000 Uani . . . . . .
F5 F 0.43249(6) 0.22272(18) 0.70395(10) 0.0531 1.0000 Uani . . . . . .
F6 F 0.46363(6) 0.12751(13) 0.62810(12) 0.0457 1.0000 Uani . . . . . .
F7 F 0.39574(8) 0.53746(15) 0.28564(15) 0.0622 1.0000 Uani . . . . . .
F8 F 0.40304(9) 0.44820(18) 0.18896(12) 0.0696 1.0000 Uani . . . . . .
F9 F 0.45614(7) 0.51105(18) 0.24519(17) 0.0719 1.0000 Uani . . . . . .
F10 F 0.53849(5) 0.26116(17) 0.35309(14) 0.0558 1.0000 Uani . . . . . .
F11 F 0.50860(7) 0.12243(18) 0.3513(2) 0.0903 1.0000 Uani . . . . . .
F12 F 0.51688(7) 0.2005(3) 0.45339(15) 0.0792 1.0000 Uani . . . . . .
H21 H 0.3991 0.1253 0.2768 0.0279 1.0000 Uiso R . . . . .
H31 H 0.4167 -0.0015 0.1978 0.0336 1.0000 Uiso R . . . . .
H41 H 0.3645 -0.1041 0.1482 0.0339 1.0000 Uiso R . . . . .
H51 H 0.2960 -0.0795 0.1809 0.0304 1.0000 Uiso R . . . . .
H71 H 0.2436 -0.0004 0.2404 0.0224 1.0000 Uiso R . . . . .
H81 H 0.1832 0.0603 0.2931 0.0210 1.0000 Uiso R . . . . .
H91 H 0.1619 0.2012 0.3717 0.0227 1.0000 Uiso R . . . . .
H92 H 0.1917 0.1253 0.4123 0.0228 1.0000 Uiso R . . . . .
H121 H 0.2066 0.4490 0.5403 0.0221 1.0000 Uiso R . . . . .
H131 H 0.2463 0.5819 0.5725 0.0271 1.0000 Uiso R . . . . .
H141 H 0.3090 0.6105 0.5107 0.0270 1.0000 Uiso R . . . . .
H151 H 0.3320 0.4966 0.4255 0.0232 1.0000 Uiso R . . . . .
H191 H 0.4668 0.3981 0.5910 0.0331 1.0000 Uiso R . . . . .
H241 H 0.4851 0.3774 0.3177 0.0358 1.0000 Uiso R . . . . .
H271 H 0.3295 0.3383 0.2157 0.0330 1.0000 Uiso R . . . . .
H281 H 0.2819 0.2163 0.0402 0.0516 1.0000 Uiso R . . . . .
H282 H 0.2546 0.2151 0.1140 0.0522 1.0000 Uiso R . . . . .
H283 H 0.2869 0.1292 0.0982 0.0518 1.0000 Uiso R . . . . .
H291 H 0.3754 0.2763 0.1406 0.0609 1.0000 Uiso R . . . . .
H292 H 0.3630 0.1691 0.1127 0.0607 1.0000 Uiso R . . . . .
H293 H 0.3589 0.2594 0.0565 0.0605 1.0000 Uiso R . . . . .
H301 H 0.4285 0.0318 0.4360 0.0325 1.0000 Uiso R . . . . .
H311 H 0.3538 -0.1880 0.4103 0.0669 1.0000 Uiso R . . . . .
H312 H 0.3463 -0.1107 0.3480 0.0676 1.0000 Uiso R . . . . .
H313 H 0.3348 -0.0871 0.4299 0.0672 1.0000 Uiso R . . . . .
H321 H 0.4560 -0.1117 0.4040 0.0781 1.0000 Uiso R . . . . .
H322 H 0.4277 -0.1700 0.3460 0.0778 1.0000 Uiso R . . . . .
H323 H 0.4301 -0.2022 0.4301 0.0780 1.0000 Uiso R . . . . .
H331 H 0.1865 0.1549 0.1843 0.0513 1.0000 Uiso R . . . . .
H332 H 0.1941 0.2539 0.2334 0.0505 1.0000 Uiso R . . . . .
H333 H 0.1504 0.1961 0.2372 0.0509 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 1.9386(17) yes
Cu1 . N2 . 1.9217(16) yes
Cu1 . O1 . 1.9591(15) yes
Cu1 . O2 . 1.9222(14) yes
Cu1 . O8 . 2.5155(17) yes
Gd1 . O3 4_556 2.2423(15) yes
Gd1 . O1 . 2.3784(14) yes
Gd1 . O2 . 2.4316(15) yes
Gd1 . O4 . 2.3818(15) yes
Gd1 . O5 . 2.4731(16) yes
Gd1 . O6 . 2.4734(16) yes
Gd1 . O7 . 2.4070(16) yes
Gd1 . O9 . 2.3852(16) yes
C1 . C2 . 1.410(3) yes
C1 . C6 . 1.415(3) yes
C1 . O1 . 1.335(2) yes
C2 . C3 . 1.385(3) yes
C2 . H21 . 0.936 no
C3 . C4 . 1.394(4) yes
C3 . H31 . 0.949 no
C4 . C5 . 1.381(4) yes
C4 . H41 . 0.922 no
C5 . C6 . 1.407(3) yes
C5 . H51 . 0.928 no
C6 . C7 . 1.450(3) yes
C7 . N1 . 1.282(3) yes
C7 . H71 . 0.926 no
C8 . C9 . 1.533(3) yes
C8 . C33 . 1.517(3) yes
C8 . N1 . 1.475(3) yes
C8 . H81 . 1.044 no
C9 . N2 . 1.469(2) yes
C9 . H91 . 0.969 no
C9 . H92 . 0.962 no
C10 . C11 . 1.494(3) yes
C10 . N2 . 1.313(2) yes
C10 . O3 . 1.278(2) yes
C11 . C12 . 1.407(3) yes
C11 . C16 . 1.413(3) yes
C12 . C13 . 1.384(3) yes
C12 . H121 . 0.918 no
C13 . C14 . 1.393(3) yes
C13 . H131 . 0.920 no
C14 . C15 . 1.384(3) yes
C14 . H141 . 0.944 no
C15 . C16 . 1.411(3) yes
C15 . H151 . 0.929 no
C16 . O2 . 1.343(2) yes
C17 . C18 . 1.539(3) yes
C17 . F1 . 1.335(3) yes
C17 . F2 . 1.326(3) yes
C17 . F3 . 1.335(3) yes
C18 . C19 . 1.385(4) yes
C18 . O4 . 1.252(3) yes
C19 . C20 . 1.404(3) yes
C19 . H191 . 0.929 no
C20 . C21 . 1.537(4) yes
C20 . O5 . 1.244(3) yes
C21 . F4 . 1.338(3) yes
C21 . F5 . 1.334(3) yes
C21 . F6 . 1.336(4) yes
C22 . C23 . 1.539(4) yes
C22 . F7 . 1.327(4) yes
C22 . F8 . 1.327(4) yes
C22 . F9 . 1.316(3) yes
C23 . C24 . 1.403(4) yes
C23 . O6 . 1.245(3) yes
C24 . C25 . 1.385(4) yes
C24 . H241 . 0.923 no
C25 . C26 . 1.533(4) yes
C25 . O7 . 1.255(3) yes
C26 . F10 . 1.317(3) yes
C26 . F11 . 1.313(4) yes
C26 . F12 . 1.325(4) yes
C27 . N3 . 1.330(3) yes
C27 . O8 . 1.241(3) yes
C27 . H271 . 0.949 no
C28 . N3 . 1.459(3) yes
C28 . H281 . 0.971 no
C28 . H282 . 0.985 no
C28 . H283 . 0.969 no
C29 . N3 . 1.451(4) yes
C29 . H291 . 0.974 no
C29 . H292 . 0.970 no
C29 . H293 . 0.969 no
C30 . N4 . 1.327(3) yes
C30 . O9 . 1.236(3) yes
C30 . H301 . 0.919 no
C31 . N4 . 1.441(4) yes
C31 . H311 . 0.951 no
C31 . H312 . 0.945 no
C31 . H313 . 0.952 no
C32 . N4 . 1.454(3) yes
C32 . H321 . 0.967 no
C32 . H322 . 0.961 no
C32 . H323 . 0.956 no
C33 . H331 . 0.990 no
C33 . H332 . 0.992 no
C33 . H333 . 1.001 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 85.09(7) yes
N1 . Cu1 . O1 . 93.46(7) yes
N2 . Cu1 . O1 . 159.59(7) yes
N1 . Cu1 . O2 . 177.54(7) yes
N2 . Cu1 . O2 . 96.41(7) yes
O1 . Cu1 . O2 . 84.46(6) yes
N1 . Cu1 . O8 . 89.41(6) yes
N2 . Cu1 . O8 . 107.73(6) yes
O1 . Cu1 . O8 . 92.59(6) yes
O2 . Cu1 . O8 . 92.00(6) yes
O3 4_556 Gd1 . O1 . 94.96(5) yes
O3 4_556 Gd1 . O2 . 74.41(5) yes
O1 . Gd1 . O2 . 65.68(5) yes
O3 4_556 Gd1 . O4 . 106.59(6) yes
O1 . Gd1 . O4 . 139.26(6) yes
O2 . Gd1 . O4 . 87.03(5) yes
O3 4_556 Gd1 . O5 . 77.20(5) yes
O1 . Gd1 . O5 . 150.38(5) yes
O2 . Gd1 . O5 . 135.92(5) yes
O4 . Gd1 . O5 . 69.65(6) yes
O3 4_556 Gd1 . O6 . 150.08(6) yes
O1 . Gd1 . O6 . 75.55(6) yes
O2 . Gd1 . O6 . 75.84(5) yes
O4 . Gd1 . O6 . 68.51(6) yes
O5 . Gd1 . O6 . 124.19(5) yes
O3 4_556 Gd1 . O7 . 140.71(6) yes
O1 . Gd1 . O7 . 101.51(6) yes
O2 . Gd1 . O7 . 144.84(5) yes
O4 . Gd1 . O7 . 83.35(6) yes
O5 . Gd1 . O7 . 70.87(6) yes
O3 4_556 Gd1 . O9 . 77.71(6) yes
O1 . Gd1 . O9 . 73.81(5) yes
O2 . Gd1 . O9 . 127.68(5) yes
O4 . Gd1 . O9 . 143.72(6) yes
O5 . Gd1 . O9 . 76.61(6) yes
O6 . Gd1 . O7 . 69.16(6) yes
O6 . Gd1 . O9 . 124.52(6) yes
O7 . Gd1 . O9 . 73.17(6) yes
C2 . C1 . C6 . 118.16(18) yes
C2 . C1 . O1 . 118.81(18) yes
C6 . C1 . O1 . 123.03(19) yes
C1 . C2 . C3 . 121.2(2) yes
C1 . C2 . H21 . 119.4 no
C3 . C2 . H21 . 119.4 no
C2 . C3 . C4 . 120.8(2) yes
C2 . C3 . H31 . 119.6 no
C4 . C3 . H31 . 119.6 no
C3 . C4 . C5 . 118.7(2) yes
C3 . C4 . H41 . 121.4 no
C5 . C4 . H41 . 119.9 no
C4 . C5 . C6 . 121.9(2) yes
C4 . C5 . H51 . 120.7 no
C6 . C5 . H51 . 117.4 no
C1 . C6 . C5 . 119.2(2) yes
C1 . C6 . C7 . 124.80(17) yes
C5 . C6 . C7 . 115.94(19) yes
C6 . C7 . N1 . 124.91(19) yes
C6 . C7 . H71 . 117.7 no
N1 . C7 . H71 . 117.4 no
C9 . C8 . C33 . 112.42(18) yes
C9 . C8 . N1 . 106.55(16) yes
C33 . C8 . N1 . 109.08(18) yes
C9 . C8 . H81 . 110.0 no
C33 . C8 . H81 . 105.1 no
N1 . C8 . H81 . 113.7 no
C8 . C9 . N2 . 108.88(16) yes
C8 . C9 . H91 . 108.0 no
N2 . C9 . H91 . 110.3 no
C8 . C9 . H92 . 109.4 no
N2 . C9 . H92 . 110.8 no
H91 . C9 . H92 . 109.4 no
C11 . C10 . N2 . 119.63(17) yes
C11 . C10 . O3 . 118.30(17) yes
N2 . C10 . O3 . 121.99(18) yes
C10 . C11 . C12 . 116.19(17) yes
C10 . C11 . C16 . 125.18(17) yes
C12 . C11 . C16 . 118.63(17) yes
C11 . C12 . C13 . 122.09(19) yes
C11 . C12 . H121 . 118.8 no
C13 . C12 . H121 . 119.1 no
C12 . C13 . C14 . 118.84(19) yes
C12 . C13 . H131 . 119.7 no
C14 . C13 . H131 . 121.4 no
C13 . C14 . C15 . 120.43(19) yes
C13 . C14 . H141 . 120.4 no
C15 . C14 . H141 . 119.2 no
C14 . C15 . C16 . 121.24(19) yes
C14 . C15 . H151 . 120.1 no
C16 . C15 . H151 . 118.6 no
C11 . C16 . C15 . 118.44(17) yes
C11 . C16 . O2 . 124.85(17) yes
C15 . C16 . O2 . 116.68(17) yes
C18 . C17 . F1 . 111.2(2) yes
C18 . C17 . F2 . 110.8(2) yes
F1 . C17 . F2 . 107.5(3) yes
C18 . C17 . F3 . 113.4(2) yes
F1 . C17 . F3 . 106.5(2) yes
F2 . C17 . F3 . 107.1(2) yes
C17 . C18 . C19 . 118.3(2) yes
C17 . C18 . O4 . 113.5(2) yes
C19 . C18 . O4 . 128.2(2) yes
C18 . C19 . C20 . 119.5(2) yes
C18 . C19 . H191 . 120.7 no
C20 . C19 . H191 . 119.8 no
C19 . C20 . C21 . 116.5(2) yes
C19 . C20 . O5 . 129.0(2) yes
C21 . C20 . O5 . 114.4(2) yes
C20 . C21 . F4 . 113.1(2) yes
C20 . C21 . F5 . 110.4(2) yes
F4 . C21 . F5 . 107.7(2) yes
C20 . C21 . F6 . 111.5(2) yes
F4 . C21 . F6 . 107.1(2) yes
F5 . C21 . F6 . 106.7(2) yes
C23 . C22 . F7 . 110.5(2) yes
C23 . C22 . F8 . 111.0(2) yes
F7 . C22 . F8 . 106.7(3) yes
C23 . C22 . F9 . 113.9(3) yes
F7 . C22 . F9 . 106.5(3) yes
F8 . C22 . F9 . 107.9(3) yes
C22 . C23 . C24 . 118.4(2) yes
C22 . C23 . O6 . 113.6(2) yes
C24 . C23 . O6 . 127.9(2) yes
C23 . C24 . C25 . 119.8(2) yes
C23 . C24 . H241 . 120.4 no
C25 . C24 . H241 . 119.8 no
C24 . C25 . C26 . 118.6(2) yes
C24 . C25 . O7 . 128.3(2) yes
C26 . C25 . O7 . 113.2(2) yes
C25 . C26 . F10 . 114.6(2) yes
C25 . C26 . F11 . 110.6(2) yes
F10 . C26 . F11 . 107.9(3) yes
C25 . C26 . F12 . 110.8(2) yes
F10 . C26 . F12 . 105.6(3) yes
F11 . C26 . F12 . 107.0(3) yes
N3 . C27 . O8 . 124.5(2) yes
N3 . C27 . H271 . 114.8 no
O8 . C27 . H271 . 120.7 no
N3 . C28 . H281 . 108.9 no
N3 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.6 no
N3 . C28 . H283 . 110.0 no
H281 . C28 . H283 . 109.4 no
H282 . C28 . H283 . 109.6 no
N3 . C29 . H291 . 108.1 no
N3 . C29 . H292 . 107.8 no
H291 . C29 . H292 . 110.4 no
N3 . C29 . H293 . 109.6 no
H291 . C29 . H293 . 110.4 no
H292 . C29 . H293 . 110.5 no
N4 . C30 . O9 . 123.8(2) yes
N4 . C30 . H301 . 117.1 no
O9 . C30 . H301 . 119.0 no
N4 . C31 . H311 . 108.8 no
N4 . C31 . H312 . 109.9 no
H311 . C31 . H312 . 109.4 no
N4 . C31 . H313 . 110.0 no
H311 . C31 . H313 . 109.2 no
H312 . C31 . H313 . 109.4 no
N4 . C32 . H321 . 109.2 no
N4 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.4 no
N4 . C32 . H323 . 110.1 no
H321 . C32 . H323 . 109.2 no
H322 . C32 . H323 . 109.2 no
C8 . C33 . H331 . 110.4 no
C8 . C33 . H332 . 109.8 no
H331 . C33 . H332 . 110.4 no
C8 . C33 . H333 . 109.6 no
H331 . C33 . H333 . 108.4 no
H332 . C33 . H333 . 108.2 no
C8 . N1 . C7 . 120.99(17) yes
C8 . N1 . Cu1 . 112.38(13) yes
C7 . N1 . Cu1 . 126.63(15) yes
C9 . N2 . C10 . 116.79(16) yes
C9 . N2 . Cu1 . 113.04(12) yes
C10 . N2 . Cu1 . 125.95(14) yes
C28 . N3 . C29 . 116.5(2) yes
C28 . N3 . C27 . 121.0(2) yes
C29 . N3 . C27 . 122.3(2) yes
C32 . N4 . C31 . 117.3(2) yes
C32 . N4 . C30 . 121.6(3) yes
C31 . N4 . C30 . 120.5(2) yes
C1 . O1 . Gd1 . 132.22(13) yes
C1 . O1 . Cu1 . 125.69(13) yes
Gd1 . O1 . Cu1 . 99.34(6) yes
C16 . O2 . Gd1 . 123.68(12) yes
C16 . O2 . Cu1 . 122.65(13) yes
Gd1 . O2 . Cu1 . 98.61(6) yes
C10 . O3 . Gd1 4_556 170.05(14) yes
Gd1 . O4 . C18 . 136.65(15) yes
Gd1 . O5 . C20 . 133.11(15) yes
Gd1 . O6 . C23 . 130.03(16) yes
Gd1 . O7 . C25 . 133.40(16) yes
Cu1 . O8 . C27 . 104.12(15) yes
Gd1 . O9 . C30 . 136.55(16) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C27 . H271 . O6 . 151.00 0.949 2.591 3.452(3) yes


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 24/06/13 at 16:02:36
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   7,X'S) H   (  71,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) H   (  92,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  19,X'S) H   ( 191,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) H   ( 282,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) H   ( 292,X'S) H   ( 293,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) H   ( 313,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 24/06/13 at 16:02:36
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
