# 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. 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1524683'
_audit_update_record             
;
2016-12-27 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C20 H16 N5 O3 Zn), 4(Cl O4.04)'
_chemical_formula_sum            'C80 H64 Cl4 N20 O28.17 Zn4'
_chemical_formula_weight         2159.5547
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.385(4)
_cell_length_b                   12.958(5)
_cell_length_c                   16.648(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.358(16)
_cell_angle_gamma                90
_cell_volume                     2138.3(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5125
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic greenish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      1.677
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1097
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21069
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_temperature      100
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -69.0000 - 111.0000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 50.0000
	          2theta: 29.9000
scan:
	Number of images: 600
	           Slice: -69.0000 - 111.0000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 50.0000
	          2theta: 29.9000
scan:
	Number of images: 600
	           Slice: -69.0000 - 111.0000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 50.0000
	          2theta: 29.9000
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.028790
_diffrn_orient_matrix_UB_12      0.010547
_diffrn_orient_matrix_UB_13      -0.096114
_diffrn_orient_matrix_UB_21      0.027489
_diffrn_orient_matrix_UB_22      -0.072110
_diffrn_orient_matrix_UB_23      0.000321
_diffrn_orient_matrix_UB_31      -0.048088
_diffrn_orient_matrix_UB_32      -0.018492
_diffrn_orient_matrix_UB_33      -0.036141
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3781
_reflns_number_total             4915
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4915
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0950P)²+3.9797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.74720(4) 0.43090(4) 0.63097(3) 0.02823(17) Uani 1 1 d . . . . .
O1 O 0.6146(3) 0.5725(2) 0.59956(18) 0.0310(6) Uani 1 1 d . . . . .
O2 O 0.8308(3) 0.5865(3) 0.65657(19) 0.0369(7) Uani 1 1 d . . . . .
O3 O 0.7037(4) 0.7238(3) 0.6365(2) 0.0527(9) Uani 1 1 d . . . . .
N1 N 0.7151(3) 0.4334(3) 0.7514(2) 0.0333(8) Uani 1 1 d . . . . .
N2 N 0.5875(3) 0.3269(3) 0.6121(2) 0.0303(7) Uani 1 1 d . . . . .
N3 N 0.7836(3) 0.4309(2) 0.5122(2) 0.0256(6) Uani 1 1 d . . . . .
N4 N 0.9066(3) 0.3270(3) 0.6527(2) 0.0287(7) Uani 1 1 d . . . . .
N5 N 0.7155(4) 0.6307(3) 0.6303(2) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.7814(4) 0.4922(4) 0.8174(2) 0.0423(11) Uani 1 1 d . . . . .
H1 H 0.8606 0.5275 0.8155 0.051 Uiso 1 1 calc R . . . .
C2 C 0.7382(5) 0.5033(5) 0.8885(3) 0.0514(13) Uani 1 1 d . . . . .
H2 H 0.7874 0.5440 0.9349 0.062 Uiso 1 1 calc R . . . .
C3 C 0.6217(5) 0.4533(5) 0.8892(3) 0.0516(14) Uani 1 1 d . . . . .
H3 H 0.5878 0.4612 0.9359 0.062 Uiso 1 1 calc R . . . .
C4 C 0.5535(5) 0.3910(4) 0.8218(3) 0.0487(12) Uani 1 1 d . . . . .
H4 H 0.4738 0.3553 0.8224 0.058 Uiso 1 1 calc R . . . .
C5 C 0.6043(4) 0.3821(4) 0.7535(3) 0.0362(9) Uani 1 1 d . . . . .
C6 C 0.5416(4) 0.3140(3) 0.6798(3) 0.0332(9) Uani 1 1 d . . . . .
C7 C 0.4460(5) 0.2398(4) 0.6792(3) 0.0481(12) Uani 1 1 d . . . . .
H7 H 0.4130 0.2317 0.7262 0.058 Uiso 1 1 calc R . . . .
C8 C 0.3986(5) 0.1775(4) 0.6089(4) 0.0530(13) Uani 1 1 d . . . . .
H8 H 0.3326 0.1263 0.6076 0.064 Uiso 1 1 calc R . . . .
C9 C 0.4473(5) 0.1899(4) 0.5410(4) 0.0471(11) Uani 1 1 d . . . . .
H9 H 0.4171 0.1467 0.4929 0.057 Uiso 1 1 calc R . . . .
C10 C 0.5411(4) 0.2666(3) 0.5446(3) 0.0351(9) Uani 1 1 d . . . . .
H10 H 0.5737 0.2768 0.4976 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7259(4) 0.4947(3) 0.4477(2) 0.0309(8) Uani 1 1 d . . . . .
H11 H 0.6508 0.5353 0.4498 0.037 Uiso 1 1 calc R . . . .
C12 C 0.7731(4) 0.5030(4) 0.3778(2) 0.0343(9) Uani 1 1 d . . . . .
H12 H 0.7306 0.5477 0.3324 0.041 Uiso 1 1 calc R . . . .
C13 C 0.8842(4) 0.4438(3) 0.3763(3) 0.0351(9) Uani 1 1 d . . . . .
H13 H 0.9197 0.4489 0.3301 0.042 Uiso 1 1 calc R . . . .
C14 C 0.9426(4) 0.3779(3) 0.4418(2) 0.0326(8) Uani 1 1 d . . . . .
H14 H 1.0178 0.3366 0.4410 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8895(4) 0.3728(3) 0.5096(2) 0.0281(8) Uani 1 1 d . . . . .
C16 C 0.9466(4) 0.3051(3) 0.5842(2) 0.0282(8) Uani 1 1 d . . . . .
C17 C 1.0309(4) 0.2219(3) 0.5851(3) 0.0368(9) Uani 1 1 d . . . . .
H17 H 1.0573 0.2056 0.5367 0.044 Uiso 1 1 calc R . . . .
C18 C 1.0765(4) 0.1623(3) 0.6580(3) 0.0417(10) Uani 1 1 d . . . . .
H18 H 1.1354 0.1056 0.6597 0.050 Uiso 1 1 calc R . . . .
C19 C 1.0357(4) 0.1861(3) 0.7273(3) 0.0388(9) Uani 1 1 d . . . . .
H19 H 1.0652 0.1462 0.7774 0.047 Uiso 1 1 calc R . . . .
C20 C 0.9511(4) 0.2691(3) 0.7222(3) 0.0339(8) Uani 1 1 d . . . . .
H20 H 0.9229 0.2860 0.7698 0.041 Uiso 1 1 calc R . . . .
Cl1 Cl 0.71823(10) 0.10350(9) 0.37534(7) 0.0394(3) Uani 1 1 d . . . . .
O0AA O 0.7676(9) 0.1791(10) 0.3139(10) 0.059(5) Uani 0.386(18) 1 d . . . A 2
O00O O 0.6849(18) 0.0558(13) 0.2981(4) 0.050(4) Uani 0.67(6) 1 d . . . A 1
O00X O 0.6015(7) 0.0956(12) 0.4089(4) 0.064(4) Uani 0.64(3) 1 d . . . A 1
O00Y O 0.7596(8) 0.2025(5) 0.3803(7) 0.075(5) Uani 0.62(2) 1 d . . . A 1
O1AA O 0.661(2) 0.172(2) 0.4160(8) 0.083(10) Uani 0.37(3) 1 d . . . A 2
O2AA O 0.626(5) 0.0406(14) 0.314(2) 0.077(13) Uani 0.35(6) 1 d . . . A 2
O4 O 0.8270(3) 0.0451(3) 0.4305(2) 0.0546(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.260(3) . ?
Zn1 O2 2.186(3) . ?
Zn1 N1 2.129(3) . ?
Zn1 N2 2.086(3) . ?
Zn1 N3 2.122(3) . ?
Zn1 N4 2.080(3) . ?
O1 N5 1.268(4) . ?
O2 N5 1.280(5) . ?
O3 N5 1.221(5) . ?
N1 C1 1.346(6) . ?
N1 C5 1.338(6) . ?
N2 C6 1.358(5) . ?
N2 C10 1.336(5) . ?
N3 C11 1.346(5) . ?
N3 C15 1.343(5) . ?
N4 C16 1.355(5) . ?
N4 C20 1.340(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(6) . ?
C5 C6 1.494(6) . ?
C6 C7 1.379(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.391(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(5) . ?
C15 C16 1.491(6) . ?
C16 C17 1.386(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
Cl1 O0AA 1.606(9) . ?
Cl1 O00O 1.375(8) . ?
Cl1 O00X 1.482(7) . ?
Cl1 O00Y 1.348(7) . ?
Cl1 O1AA 1.359(11) . ?
Cl1 O2AA 1.427(15) . ?
Cl1 O4 1.440(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 58.35(11) . . ?
N1 Zn1 O1 87.13(12) . . ?
N1 Zn1 O2 88.11(13) . . ?
N2 Zn1 O1 95.02(12) . . ?
N2 Zn1 O2 151.20(12) . . ?
N2 Zn1 N1 79.08(14) . . ?
N2 Zn1 N3 102.39(12) . . ?
N3 Zn1 O1 92.87(11) . . ?
N3 Zn1 O2 90.63(11) . . ?
N3 Zn1 N1 178.52(13) . . ?
N4 Zn1 O1 164.61(12) . . ?
N4 Zn1 O2 108.30(12) . . ?
N4 Zn1 N1 100.74(13) . . ?
N4 Zn1 N2 99.44(14) . . ?
N4 Zn1 N3 78.92(12) . . ?
N5 O1 Zn1 90.9(2) . . ?
N5 O2 Zn1 94.0(2) . . ?
C1 N1 Zn1 126.3(3) . . ?
C5 N1 Zn1 113.2(3) . . ?
C5 N1 C1 119.7(4) . . ?
C6 N2 Zn1 114.5(3) . . ?
C10 N2 Zn1 125.1(3) . . ?
C10 N2 C6 119.9(4) . . ?
C11 N3 Zn1 125.6(3) . . ?
C15 N3 Zn1 113.9(2) . . ?
C15 N3 C11 119.5(3) . . ?
C16 N4 Zn1 114.7(3) . . ?
C20 N4 Zn1 124.3(3) . . ?
C20 N4 C16 119.7(3) . . ?
O1 N5 O2 116.6(3) . . ?
O3 N5 O1 122.0(4) . . ?
O3 N5 O2 121.4(4) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(5) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 122.7(4) . . ?
N2 C6 C5 115.7(4) . . ?
N2 C6 C7 120.6(4) . . ?
C7 C6 C5 123.7(4) . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.8 . . ?
C8 C9 C10 118.3(5) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.1(4) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N3 C11 H11 119.0 . . ?
N3 C11 C12 121.9(4) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 120.9 . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 H12 120.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.8(4) . . ?
C15 C14 H14 120.6 . . ?
N3 C15 C14 121.5(4) . . ?
N3 C15 C16 115.4(3) . . ?
C14 C15 C16 123.0(3) . . ?
N4 C16 C15 115.6(3) . . ?
N4 C16 C17 120.3(4) . . ?
C17 C16 C15 124.1(4) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.2(4) . . ?
C20 C19 H19 120.9 . . ?
N4 C20 C19 122.8(4) . . ?
N4 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
O00O Cl1 O00X 108.4(10) . . ?
O00O Cl1 O4 106.9(4) . . ?
O00Y Cl1 O00O 118.1(10) . . ?
O00Y Cl1 O00X 108.9(8) . . ?
O00Y Cl1 O4 106.6(4) . . ?
O1AA Cl1 O0AA 101.0(13) . . ?
O1AA Cl1 O2AA 115(3) . . ?
O1AA Cl1 O4 113.8(6) . . ?
O2AA Cl1 O0AA 100(2) . . ?
O2AA Cl1 O4 112.8(11) . . ?
O4 Cl1 O0AA 112.8(4) . . ?
O4 Cl1 O00X 107.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 N5 O2 3.5(3) . . . . ?
Zn1 O1 N5 O3 -174.8(4) . . . . ?
Zn1 O2 N5 O1 -3.6(3) . . . . ?
Zn1 O2 N5 O3 174.7(3) . . . . ?
Zn1 N1 C1 C2 167.9(3) . . . . ?
Zn1 N1 C5 C4 -168.1(3) . . . . ?
Zn1 N1 C5 C6 13.3(4) . . . . ?
Zn1 N2 C6 C5 4.9(4) . . . . ?
Zn1 N2 C6 C7 -173.3(3) . . . . ?
Zn1 N2 C10 C9 171.2(3) . . . . ?
Zn1 N3 C11 C12 167.8(3) . . . . ?
Zn1 N3 C15 C14 -168.6(3) . . . . ?
Zn1 N3 C15 C16 10.3(4) . . . . ?
Zn1 N4 C16 C15 11.3(4) . . . . ?
Zn1 N4 C16 C17 -166.3(3) . . . . ?
Zn1 N4 C20 C19 165.5(3) . . . . ?
N1 C1 C2 C3 -1.3(7) . . . . ?
N1 C5 C6 N2 -12.4(5) . . . . ?
N1 C5 C6 C7 165.7(4) . . . . ?
N2 C6 C7 C8 1.0(7) . . . . ?
N3 C11 C12 C13 -0.8(6) . . . . ?
N3 C15 C16 N4 -14.5(5) . . . . ?
N3 C15 C16 C17 162.9(4) . . . . ?
N4 C16 C17 C18 -1.4(6) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
C1 N1 C5 C6 -176.6(4) . . . . ?
C1 C2 C3 C4 2.2(7) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C3 C4 C5 C6 177.4(4) . . . . ?
C4 C5 C6 N2 169.0(4) . . . . ?
C4 C5 C6 C7 -12.9(6) . . . . ?
C5 N1 C1 C2 -0.8(6) . . . . ?
C5 C6 C7 C8 -177.1(4) . . . . ?
C6 N2 C10 C9 -0.4(6) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C10 -1.3(8) . . . . ?
C8 C9 C10 N2 1.5(7) . . . . ?
C10 N2 C6 C5 177.4(3) . . . . ?
C10 N2 C6 C7 -0.8(6) . . . . ?
C11 N3 C15 C14 0.9(5) . . . . ?
C11 N3 C15 C16 179.7(3) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 N3 -0.3(6) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C14 C15 C16 N4 164.3(4) . . . . ?
C14 C15 C16 C17 -18.3(6) . . . . ?
C15 N3 C11 C12 -0.3(6) . . . . ?
C15 C16 C17 C18 -178.7(4) . . . . ?
C16 N4 C20 C19 -0.8(6) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 N4 0.3(7) . . . . ?
C20 N4 C16 C15 178.8(3) . . . . ?
C20 N4 C16 C17 1.3(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_d-zn-1
_database_code_depnum_ccdc_archive 'CCDC 1524682'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;IISER Mohali
India
;
_audit_update_record             
;
2021-07-28 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2021-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H16 N5 O3 Zn, Ce0.5 N3 O9'
_chemical_formula_sum            'C24 H16 Ce0.50 N8 O12 Zn'
_chemical_formula_weight         743.88
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6305(4)
_cell_length_b                   11.1191(4)
_cell_length_c                   12.8841(6)
_cell_angle_alpha                77.466(7)
_cell_angle_beta                 87.974(9)
_cell_angle_gamma                80.305(9)
_cell_volume                     1465.39(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4130
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15751
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         3.149
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 120.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 12.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 240.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6051
_reflns_number_total             6683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6683
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+0.5815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6834(6) 0.2844(5) 0.7703(4) 0.0908(16) Uani 1 1 d . . . . .
H1 H 0.760595 0.245635 0.747494 0.109 Uiso 1 1 calc R U . . .
C2 C 0.5791(8) 0.2199(6) 0.7833(5) 0.110(2) Uani 1 1 d . . . . .
H2 H 0.586886 0.140488 0.768990 0.132 Uiso 1 1 calc R U . . .
C3 C 0.4670(6) 0.2761(6) 0.8172(4) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.396770 0.235004 0.826114 0.120 Uiso 1 1 calc R U . . .
C4 C 0.4556(4) 0.3956(5) 0.8390(3) 0.0759(13) Uani 1 1 d . . . . .
C5 C 0.5667(4) 0.4515(4) 0.8227(3) 0.0588(9) Uani 1 1 d . . . . .
C6 C 0.3448(5) 0.4611(7) 0.8791(4) 0.0954(19) Uani 1 1 d . . . . .
H6 H 0.271368 0.424902 0.890321 0.115 Uiso 1 1 calc R U . . .
C7 C 0.3430(4) 0.5725(7) 0.9011(4) 0.0973(19) Uani 1 1 d . . . . .
H7 H 0.268531 0.610998 0.928372 0.117 Uiso 1 1 calc R U . . .
C8 C 0.4496(4) 0.6350(5) 0.8849(3) 0.0738(12) Uani 1 1 d . . . . .
C9 C 0.5620(3) 0.5735(4) 0.8439(3) 0.0576(9) Uani 1 1 d . . . . .
C10 C 0.4530(6) 0.7494(5) 0.9048(4) 0.0905(17) Uani 1 1 d . . . . .
H10 H 0.380187 0.794180 0.928923 0.109 Uiso 1 1 calc R U . . .
C11 C 0.5628(7) 0.7987(5) 0.8897(4) 0.0925(17) Uani 1 1 d . . . . .
H11 H 0.565758 0.875953 0.905345 0.111 Uiso 1 1 calc R U . . .
C12 C 0.6696(5) 0.7336(4) 0.8509(3) 0.0722(11) Uani 1 1 d . . . . .
H12 H 0.743891 0.768542 0.840815 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7530(3) 0.4979(4) 0.5347(3) 0.0568(8) Uani 1 1 d . . . . .
H13 H 0.704454 0.437506 0.566058 0.068 Uiso 1 1 calc R U . . .
C14 C 0.7549(4) 0.5323(4) 0.4238(3) 0.0627(9) Uani 1 1 d . . . . .
H14 H 0.710175 0.494349 0.382788 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8232(4) 0.6221(4) 0.3770(3) 0.0602(9) Uani 1 1 d . . . . .
H15 H 0.823879 0.647790 0.303377 0.072 Uiso 1 1 calc R U . . .
C16 C 0.8927(3) 0.6762(3) 0.4397(3) 0.0517(7) Uani 1 1 d . . . . .
C17 C 0.8872(3) 0.6340(3) 0.5504(3) 0.0464(7) Uani 1 1 d . . . . .
C18 C 0.9680(4) 0.7694(4) 0.3977(3) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.970523 0.798832 0.324459 0.075 Uiso 1 1 calc R U . . .
C19 C 1.0349(4) 0.8158(4) 0.4602(3) 0.0659(10) Uani 1 1 d . . . . .
H19 H 1.083503 0.876563 0.429826 0.079 Uiso 1 1 calc R U . . .
C20 C 1.0337(3) 0.7742(3) 0.5732(3) 0.0548(8) Uani 1 1 d . . . . .
C21 C 0.9577(3) 0.6844(3) 0.6184(3) 0.0478(7) Uani 1 1 d . . . . .
C22 C 1.1022(4) 0.8182(4) 0.6427(4) 0.0695(11) Uani 1 1 d . . . . .
H22 H 1.154010 0.877451 0.615932 0.083 Uiso 1 1 calc R U . . .
C23 C 1.0943(4) 0.7757(4) 0.7488(4) 0.0767(12) Uani 1 1 d . . . . .
H23 H 1.141282 0.804335 0.795137 0.092 Uiso 1 1 calc R U . . .
C24 C 1.0144(4) 0.6878(4) 0.7882(4) 0.0689(10) Uani 1 1 d . . . . .
H24 H 1.007941 0.659949 0.861391 0.083 Uiso 1 1 calc R U . . .
N5 N 0.9862(4) 0.3595(4) 0.9018(3) 0.0744(9) Uani 1 1 d . . . . .
N2 N 0.6771(3) 0.3954(3) 0.7884(3) 0.0656(8) Uani 1 1 d . . . . .
N1 N 0.6704(3) 0.6240(3) 0.8278(2) 0.0557(7) Uani 1 1 d . . . . .
N4 N 0.8157(2) 0.5458(3) 0.5970(2) 0.0489(6) Uani 1 1 d . . . . .
N3 N 0.9481(3) 0.6434(3) 0.7245(2) 0.0560(7) Uani 1 1 d . . . . .
O1 O 0.9700(4) 0.3609(3) 0.8063(2) 0.0868(9) Uani 1 1 d . . . . .
O2 O 0.9081(4) 0.4397(4) 0.9379(3) 0.0940(11) Uani 1 1 d . . . . .
O3 O 1.0771(4) 0.2969(5) 0.9530(4) 0.1140(14) Uani 1 1 d . . . . .
Zn1 Zn 0.81883(4) 0.51368(4) 0.76339(3) 0.05612(13) Uani 1 1 d . . . . .
N9 N 0.7244(2) 0.9630(3) 0.6353(2) 0.0500(6) Uani 1 1 d . . . . .
N10 N 0.4842(3) 0.7334(3) 0.5560(3) 0.0554(7) Uani 1 1 d . . . . .
N11 N 0.6593(3) 0.9639(3) 0.3148(3) 0.0594(7) Uani 1 1 d . . . . .
O4 O 0.7355(2) 0.9536(3) 0.5399(2) 0.0634(6) Uani 1 1 d . . . . .
O5 O 0.6116(2) 0.9789(3) 0.6698(2) 0.0612(6) Uani 1 1 d . . . . .
O6 O 0.8149(3) 0.9541(3) 0.6921(2) 0.0727(8) Uani 1 1 d . . . . .
O7 O 0.4052(3) 0.8107(3) 0.4926(3) 0.0664(7) Uani 1 1 d . . . . .
O8 O 0.5720(3) 0.7789(3) 0.5898(2) 0.0676(7) Uani 1 1 d . . . . .
O9 O 0.4767(3) 0.6240(3) 0.5827(3) 0.0817(9) Uani 1 1 d . . . . .
O10 O 0.6196(3) 0.8748(3) 0.3775(3) 0.0712(7) Uani 1 1 d . . . . .
O11 O 0.6320(3) 1.0694(3) 0.3399(2) 0.0665(7) Uani 1 1 d . . . . .
O12 O 0.7200(3) 0.9493(4) 0.2363(3) 0.0961(11) Uani 1 1 d . . . . .
Ce1 Ce 0.500000 1.000000 0.500000 0.04154(10) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.9300 . ?
C1 C2 1.405(8) . ?
C1 N2 1.296(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.354(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.402(8) . ?
C4 C5 1.414(5) . ?
C4 C6 1.420(8) . ?
C5 C9 1.432(6) . ?
C5 N2 1.341(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.325(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.413(8) . ?
C8 C9 1.419(5) . ?
C8 C10 1.357(8) . ?
C9 N1 1.355(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9300 . ?
C12 N1 1.315(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.397(5) . ?
C13 N4 1.310(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.356(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.401(5) . ?
C16 C17 1.404(5) . ?
C16 C18 1.419(5) . ?
C17 C21 1.431(5) . ?
C17 N4 1.365(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.329(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.428(6) . ?
C20 C21 1.405(5) . ?
C20 C22 1.389(5) . ?
C21 N3 1.350(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.351(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.403(6) . ?
C24 H24 0.9300 . ?
C24 N3 1.323(5) . ?
N5 O1 1.244(5) . ?
N5 O2 1.266(5) . ?
N5 O3 1.214(5) . ?
N2 Zn1 2.134(3) . ?
N1 Zn1 2.093(3) . ?
N4 Zn1 2.095(3) . ?
N3 Zn1 2.127(3) . ?
O1 Zn1 2.124(4) . ?
O2 Zn1 2.392(4) . ?
N9 O4 1.256(4) . ?
N9 O5 1.262(4) . ?
N9 O6 1.207(4) . ?
N9 Ce1 2.924(3) . ?
N10 O7 1.269(4) . ?
N10 O8 1.265(4) . ?
N10 O9 1.206(4) . ?
N10 Ce1 2.927(3) . ?
N11 O10 1.258(4) . ?
N11 O11 1.268(4) . ?
N11 O12 1.206(4) . ?
N11 Ce1 2.937(3) . ?
O4 Ce1 2.517(3) . ?
O5 Ce1 2.472(3) . ?
O7 Ce1 2.502(3) . ?
O8 Ce1 2.482(3) . ?
O10 Ce1 2.502(3) . ?
O11 Ce1 2.508(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
C2 C1 H1 118.4 . . ?
N2 C1 H1 118.4 . . ?
N2 C1 C2 123.2(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 115.9(5) . . ?
C3 C4 C6 125.6(5) . . ?
C5 C4 C6 118.5(5) . . ?
C4 C5 C9 118.9(4) . . ?
N2 C5 C4 122.9(4) . . ?
N2 C5 C9 118.2(3) . . ?
C4 C6 H6 119.1 . . ?
C7 C6 C4 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 118.6 . . ?
C6 C7 C8 122.7(5) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C9 117.3(5) . . ?
C10 C8 C7 125.4(5) . . ?
C10 C8 C9 117.3(5) . . ?
C8 C9 C5 120.7(4) . . ?
N1 C9 C5 117.3(3) . . ?
N1 C9 C8 122.0(4) . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C11 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 118.8 . . ?
N1 C12 C11 122.4(5) . . ?
N1 C12 H12 118.8 . . ?
C14 C13 H13 118.1 . . ?
N4 C13 H13 118.1 . . ?
N4 C13 C14 123.8(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C18 123.9(4) . . ?
C17 C16 C18 118.9(3) . . ?
C16 C17 C21 119.8(3) . . ?
N4 C17 C16 122.4(3) . . ?
N4 C17 C21 117.8(3) . . ?
C16 C18 H18 119.1 . . ?
C19 C18 C16 121.7(4) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 118.9(3) . . ?
C22 C20 C19 124.1(4) . . ?
C22 C20 C21 117.0(4) . . ?
C20 C21 C17 119.4(3) . . ?
N3 C21 C17 118.1(3) . . ?
N3 C21 C20 122.5(3) . . ?
C20 C22 H22 119.8 . . ?
C23 C22 C20 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.0 . . ?
N3 C24 C23 122.0(4) . . ?
N3 C24 H24 119.0 . . ?
O1 N5 O2 114.2(4) . . ?
O3 N5 O1 123.1(4) . . ?
O3 N5 O2 122.2(4) . . ?
C1 N2 C5 118.9(4) . . ?
C1 N2 Zn1 129.0(4) . . ?
C5 N2 Zn1 112.0(3) . . ?
C9 N1 Zn1 113.3(3) . . ?
C12 N1 C9 118.3(4) . . ?
C12 N1 Zn1 128.4(3) . . ?
C13 N4 C17 117.8(3) . . ?
C13 N4 Zn1 129.7(2) . . ?
C17 N4 Zn1 112.5(2) . . ?
C21 N3 Zn1 111.9(2) . . ?
C24 N3 C21 118.7(3) . . ?
C24 N3 Zn1 129.4(3) . . ?
N5 O1 Zn1 102.0(3) . . ?
N5 O2 Zn1 88.4(3) . . ?
N2 Zn1 O2 94.87(14) . . ?
N1 Zn1 N2 78.93(13) . . ?
N1 Zn1 N4 113.90(11) . . ?
N1 Zn1 N3 99.29(12) . . ?
N1 Zn1 O1 142.38(12) . . ?
N1 Zn1 O2 88.58(12) . . ?
N4 Zn1 N2 95.68(12) . . ?
N4 Zn1 N3 79.61(11) . . ?
N4 Zn1 O1 103.36(11) . . ?
N4 Zn1 O2 156.64(11) . . ?
N3 Zn1 N2 173.87(13) . . ?
N3 Zn1 O2 90.94(13) . . ?
O1 Zn1 N2 92.83(15) . . ?
O1 Zn1 N3 92.09(13) . . ?
O1 Zn1 O2 55.29(12) . . ?
O4 N9 O5 115.6(3) . . ?
O4 N9 Ce1 58.91(16) . . ?
O5 N9 Ce1 56.90(16) . . ?
O6 N9 O4 122.9(3) . . ?
O6 N9 O5 121.5(3) . . ?
O6 N9 Ce1 176.5(3) . . ?
O7 N10 Ce1 58.19(16) . . ?
O8 N10 O7 115.4(3) . . ?
O8 N10 Ce1 57.26(17) . . ?
O9 N10 O7 122.7(3) . . ?
O9 N10 O8 121.9(3) . . ?
O9 N10 Ce1 177.7(3) . . ?
O10 N11 O11 115.7(3) . . ?
O10 N11 Ce1 57.74(18) . . ?
O11 N11 Ce1 58.06(17) . . ?
O12 N11 O10 121.9(4) . . ?
O12 N11 O11 122.4(4) . . ?
O12 N11 Ce1 177.2(3) . . ?
N9 O4 Ce1 95.80(18) . . ?
N9 O5 Ce1 97.8(2) . . ?
N10 O7 Ce1 96.27(19) . . ?
N10 O8 Ce1 97.4(2) . . ?
N11 O10 Ce1 97.1(2) . . ?
N11 O11 Ce1 96.5(2) . . ?
O4 Ce1 O4 180.00(13) . 2_676 ?
O5 Ce1 O4 129.47(9) 2_676 . ?
O5 Ce1 O4 129.47(9) . 2_676 ?
O5 Ce1 O4 50.53(9) . . ?
O5 Ce1 O4 50.53(9) 2_676 2_676 ?
O5 Ce1 O5 180.0 2_676 . ?
O5 Ce1 O7 67.52(10) . 2_676 ?
O5 Ce1 O7 112.48(10) 2_676 2_676 ?
O5 Ce1 O7 67.52(10) 2_676 . ?
O5 Ce1 O7 112.48(10) . . ?
O5 Ce1 O8 112.79(10) 2_676 . ?
O5 Ce1 O8 67.21(10) . . ?
O5 Ce1 O8 67.21(10) 2_676 2_676 ?
O5 Ce1 O8 112.79(10) . 2_676 ?
O5 Ce1 O10 66.24(10) 2_676 . ?
O5 Ce1 O10 113.76(10) 2_676 2_676 ?
O5 Ce1 O10 113.76(10) . . ?
O5 Ce1 O10 66.24(10) . 2_676 ?
O5 Ce1 O11 66.87(9) 2_676 . ?
O5 Ce1 O11 66.87(9) . 2_676 ?
O5 Ce1 O11 113.13(9) . . ?
O5 Ce1 O11 113.13(9) 2_676 2_676 ?
O7 Ce1 O4 66.26(9) . 2_676 ?
O7 Ce1 O4 66.26(9) 2_676 . ?
O7 Ce1 O4 113.74(9) . . ?
O7 Ce1 O4 113.74(9) 2_676 2_676 ?
O7 Ce1 O7 180.0 . 2_676 ?
O7 Ce1 O10 67.59(10) . . ?
O7 Ce1 O10 112.41(10) 2_676 . ?
O7 Ce1 O10 67.59(10) 2_676 2_676 ?
O7 Ce1 O10 112.41(10) . 2_676 ?
O7 Ce1 O11 113.23(10) . . ?
O7 Ce1 O11 66.77(10) . 2_676 ?
O7 Ce1 O11 66.77(10) 2_676 . ?
O7 Ce1 O11 113.23(10) 2_676 2_676 ?
O8 Ce1 O4 67.54(9) . . ?
O8 Ce1 O4 112.46(9) . 2_676 ?
O8 Ce1 O4 67.54(9) 2_676 2_676 ?
O8 Ce1 O4 112.46(9) 2_676 . ?
O8 Ce1 O7 129.10(9) . 2_676 ?
O8 Ce1 O7 50.90(9) 2_676 2_676 ?
O8 Ce1 O7 50.90(9) . . ?
O8 Ce1 O7 129.10(9) 2_676 . ?
O8 Ce1 O8 180.0 2_676 . ?
O8 Ce1 O10 112.37(10) . 2_676 ?
O8 Ce1 O10 67.63(10) . . ?
O8 Ce1 O10 112.37(10) 2_676 . ?
O8 Ce1 O10 67.63(10) 2_676 2_676 ?
O8 Ce1 O11 112.65(10) . . ?
O8 Ce1 O11 67.35(10) . 2_676 ?
O8 Ce1 O11 67.35(10) 2_676 . ?
O8 Ce1 O11 112.65(10) 2_676 2_676 ?
O10 Ce1 O4 68.61(9) . . ?
O10 Ce1 O4 68.61(9) 2_676 2_676 ?
O10 Ce1 O4 111.39(9) . 2_676 ?
O10 Ce1 O4 111.39(9) 2_676 . ?
O10 Ce1 O10 180.00(10) 2_676 . ?
O10 Ce1 O11 50.53(10) 2_676 2_676 ?
O10 Ce1 O11 50.53(10) . . ?
O10 Ce1 O11 129.47(10) 2_676 . ?
O10 Ce1 O11 129.47(10) . 2_676 ?
O11 Ce1 O4 112.52(9) 2_676 . ?
O11 Ce1 O4 67.48(9) . . ?
O11 Ce1 O4 112.52(9) . 2_676 ?
O11 Ce1 O4 67.48(9) 2_676 2_676 ?
O11 Ce1 O11 180.00(10) . 2_676 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.2(9) . . . . ?
C2 C1 N2 C5 0.9(8) . . . . ?
C2 C1 N2 Zn1 -175.3(4) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C2 C3 C4 C6 -177.1(5) . . . . ?
C3 C4 C5 C9 -179.7(4) . . . . ?
C3 C4 C5 N2 0.1(6) . . . . ?
C3 C4 C6 C7 177.7(5) . . . . ?
C4 C5 C9 C8 2.7(5) . . . . ?
C4 C5 C9 N1 179.8(3) . . . . ?
C4 C5 N2 C1 -0.8(6) . . . . ?
C4 C5 N2 Zn1 176.1(3) . . . . ?
C4 C6 C7 C8 1.0(8) . . . . ?
C5 C4 C6 C7 0.2(7) . . . . ?
C5 C9 N1 C12 -177.2(3) . . . . ?
C5 C9 N1 Zn1 4.3(4) . . . . ?
C6 C4 C5 C9 -2.0(6) . . . . ?
C6 C4 C5 N2 177.8(4) . . . . ?
C6 C7 C8 C9 -0.4(7) . . . . ?
C6 C7 C8 C10 179.3(5) . . . . ?
C7 C8 C9 C5 -1.5(5) . . . . ?
C7 C8 C9 N1 -178.5(3) . . . . ?
C7 C8 C10 C11 177.7(4) . . . . ?
C8 C9 N1 C12 -0.2(5) . . . . ?
C8 C9 N1 Zn1 -178.7(3) . . . . ?
C8 C10 C11 C12 1.9(7) . . . . ?
C9 C5 N2 C1 179.1(4) . . . . ?
C9 C5 N2 Zn1 -4.1(4) . . . . ?
C9 C8 C10 C11 -2.7(6) . . . . ?
C10 C8 C9 C5 178.8(3) . . . . ?
C10 C8 C9 N1 1.8(5) . . . . ?
C10 C11 C12 N1 -0.1(7) . . . . ?
C11 C12 N1 C9 -0.7(6) . . . . ?
C11 C12 N1 Zn1 177.5(3) . . . . ?
C13 C14 C15 C16 1.6(6) . . . . ?
C14 C13 N4 C17 -0.3(5) . . . . ?
C14 C13 N4 Zn1 176.8(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C18 179.2(4) . . . . ?
C15 C16 C17 C21 179.1(3) . . . . ?
C15 C16 C17 N4 -1.3(5) . . . . ?
C15 C16 C18 C19 -178.3(4) . . . . ?
C16 C17 C21 C20 -1.2(5) . . . . ?
C16 C17 C21 N3 178.7(3) . . . . ?
C16 C17 N4 C13 1.6(5) . . . . ?
C16 C17 N4 Zn1 -175.9(2) . . . . ?
C16 C18 C19 C20 -0.3(6) . . . . ?
C17 C16 C18 C19 1.3(6) . . . . ?
C17 C21 N3 C24 178.9(3) . . . . ?
C17 C21 N3 Zn1 -2.2(4) . . . . ?
C18 C16 C17 C21 -0.5(5) . . . . ?
C18 C16 C17 N4 179.1(3) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C18 C19 C20 C22 179.5(4) . . . . ?
C19 C20 C21 C17 2.1(5) . . . . ?
C19 C20 C21 N3 -177.7(3) . . . . ?
C19 C20 C22 C23 178.9(4) . . . . ?
C20 C21 N3 C24 -1.2(5) . . . . ?
C20 C21 N3 Zn1 177.6(3) . . . . ?
C20 C22 C23 C24 -1.0(7) . . . . ?
C21 C17 N4 C13 -178.8(3) . . . . ?
C21 C17 N4 Zn1 3.7(3) . . . . ?
C21 C20 C22 C23 -0.3(6) . . . . ?
C22 C20 C21 C17 -178.7(3) . . . . ?
C22 C20 C21 N3 1.5(5) . . . . ?
C22 C23 C24 N3 1.2(7) . . . . ?
C23 C24 N3 C21 -0.1(6) . . . . ?
C23 C24 N3 Zn1 -178.7(3) . . . . ?
N2 C1 C2 C3 -0.5(9) . . . . ?
N2 C5 C9 C8 -177.1(3) . . . . ?
N2 C5 C9 N1 0.0(5) . . . . ?
N4 C13 C14 C15 -1.4(6) . . . . ?
N4 C17 C21 C20 179.2(3) . . . . ?
N4 C17 C21 N3 -1.0(4) . . . . ?
O1 N5 O2 Zn1 -2.7(4) . . . . ?
O2 N5 O1 Zn1 3.2(4) . . . . ?
O3 N5 O1 Zn1 -168.9(4) . . . . ?
O3 N5 O2 Zn1 169.4(4) . . . . ?
O4 N9 O5 Ce1 -5.7(3) . . . . ?
O5 N9 O4 Ce1 5.6(3) . . . . ?
O6 N9 O4 Ce1 -176.5(3) . . . . ?
O6 N9 O5 Ce1 176.3(3) . . . . ?
O7 N10 O8 Ce1 2.4(3) . . . . ?
O8 N10 O7 Ce1 -2.4(3) . . . . ?
O9 N10 O7 Ce1 177.5(3) . . . . ?
O9 N10 O8 Ce1 -177.5(3) . . . . ?
O10 N11 O11 Ce1 -3.7(3) . . . . ?
O11 N11 O10 Ce1 3.7(3) . . . . ?
O12 N11 O10 Ce1 -176.7(3) . . . . ?
O12 N11 O11 Ce1 176.7(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.660 0.000 0.000 168.9 29.7 '2 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cuoacphencan_100k
_database_code_depnum_ccdc_archive 'CCDC 1479047'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;IISER Mohali
India
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C24 H16 Cu N5 O3), H N O3, Ce N4.48 O12.96, 2(N0.76 O2.52)'
_chemical_formula_sum            'C48 H33 Ce Cu2 N17 O27'
_chemical_formula_weight         1547.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5189(7)
_cell_length_b                   10.9751(4)
_cell_length_c                   12.8796(7)
_cell_angle_alpha                77.538(8)
_cell_angle_beta                 88.428(8)
_cell_angle_gamma                80.416(8)
_cell_volume                     1431.55(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4427
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.687
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessings, 1995'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20423
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.769
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 629
	           Slice: -69.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.008070
_diffrn_orient_matrix_UB_12      -0.034316
_diffrn_orient_matrix_UB_13      -0.089741
_diffrn_orient_matrix_UB_21      -0.011081
_diffrn_orient_matrix_UB_22      -0.081430
_diffrn_orient_matrix_UB_23      0.046862
_diffrn_orient_matrix_UB_31      -0.075084
_diffrn_orient_matrix_UB_32      0.021060
_diffrn_orient_matrix_UB_33      -0.015559
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6113
_reflns_number_total             6494
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0760P)²+4.6304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Shared sites
{N6A, N6B}
{N7A, N7B}
{N8A, N8B}
3. Uiso/Uaniso restraints and constraints
Uanis(C8) = Uanis(C20)
Uanis(C7) = Uanis(C19)
Uanis(N5) = Uanis(N9)
Uanis(O2) = Uanis(O1)
Uanis(N6A) = Uanis(N6B)
Uanis(N7A) = Uanis(N7B)
Uanis(N8A) = Uanis(N8B)
Uanis(C19) = Uanis(C18)
Uanis(C18) = Uanis(C22)
4. Others
 Sof(O2B)=Sof(O3B)=Sof(O1B)=Sof(O5B)=Sof(O4B)=Sof(O6B)=Sof(N6B)=Sof(N7B)=
 Sof(N8B)=1-FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(N6A)=Sof(N7A)=
 Sof(N8A)=FVAR(1)
 Fixed Sof: O13(0.5) O14(0.5) O15(0.5) H15A(0.5) N9(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
5.b Idealised tetrahedral OH refined as rotating group:
 O15(H15A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.19555(6) 0.47686(6) 0.24404(5) 0.04365(17) Uani 1 1 d . . . . .
O1 O 0.0470(6) 0.6328(5) 0.1988(4) 0.0847(11) Uani 1 1 d . . . . .
O2 O 0.0822(6) 0.5633(5) 0.0648(4) 0.0847(11) Uani 1 1 d . . . . .
O3 O -0.0826(5) 0.7130(5) 0.0613(7) 0.104(2) Uani 1 1 d . . . . .
O13 O -0.1704(7) 1.1760(8) -0.0191(7) 0.058(2) Uani 0.5 1 d . . . . .
O14 O -0.2029(19) 0.9796(14) -0.0424(14) 0.140(7) Uani 0.5 1 d . . . . .
O15 O -0.0243(9) 1.0755(10) -0.1134(7) 0.066(2) Uani 0.5 1 d . . . . .
H15A H 0.0286 1.0175 -0.0767 0.100 Uiso 0.5 1 calc GR . . . .
N1 N 0.0685(4) 0.3585(4) 0.2733(4) 0.0414(9) Uani 1 1 d . . . . .
N2 N 0.1894(3) 0.4553(4) 0.4092(3) 0.0358(8) Uani 1 1 d . . . . .
N3 N 0.3352(4) 0.3672(4) 0.1732(3) 0.0350(8) Uani 1 1 d . . . . .
N4 N 0.3266(5) 0.5905(5) 0.2203(4) 0.0508(12) Uani 1 1 d . . . . .
N5 N 0.0148(5) 0.6430(5) 0.1028(5) 0.0601(12) Uani 1 1 d . . . . .
N9 N -0.1371(9) 1.0917(11) -0.0589(9) 0.0601(12) Uani 0.5 1 d . . . . .
C1 C 0.0047(5) 0.3171(5) 0.2040(5) 0.0531(14) Uani 1 1 d . . . . .
H1 H 0.0166 0.3472 0.1301 0.064 Uiso 1 1 calc R . . . .
C2 C -0.0800(5) 0.2299(5) 0.2372(6) 0.0609(17) Uani 1 1 d . . . . .
H2 H -0.1253 0.2027 0.1859 0.073 Uiso 1 1 calc R . . . .
C3 C -0.0968(5) 0.1848(5) 0.3420(6) 0.0571(16) Uani 1 1 d . . . . .
H3 H -0.1528 0.1248 0.3645 0.068 Uiso 1 1 calc R . . . .
C4 C -0.0399(4) 0.1828(4) 0.5305(5) 0.0499(14) Uani 1 1 d . . . . .
H4 H -0.0923 0.1207 0.5576 0.060 Uiso 1 1 calc R . . . .
C5 C 0.0246(4) 0.2276(4) 0.5986(5) 0.0468(12) Uani 1 1 d . . . . .
H5 H 0.0179 0.1957 0.6728 0.056 Uiso 1 1 calc R . . . .
C6 C 0.1694(4) 0.3764(5) 0.6286(4) 0.0416(10) Uani 1 1 d . . . . .
H6 H 0.1641 0.3495 0.7036 0.050 Uiso 1 1 calc R . . . .
C7 C 0.2418(6) 0.4677(7) 0.5854(5) 0.0595(8) Uani 1 1 d . . . . .
H7 H 0.2859 0.5056 0.6301 0.071 Uiso 1 1 calc R . . . .
C8 C 0.2498(5) 0.5042(5) 0.4752(5) 0.0512(10) Uani 1 1 d . . . . .
H8 H 0.3008 0.5669 0.4461 0.061 Uiso 1 1 calc R . . . .
C9 C 0.1161(4) 0.3657(4) 0.4518(4) 0.0347(9) Uani 1 1 d . . . . .
C10 C 0.1037(4) 0.3231(4) 0.5613(4) 0.0367(10) Uani 1 1 d . . . . .
C11 C 0.0499(4) 0.3160(4) 0.3784(4) 0.0372(10) Uani 1 1 d . . . . .
C12 C -0.0313(4) 0.2269(4) 0.4179(5) 0.0451(12) Uani 1 1 d . . . . .
C13 C 0.3364(6) 0.2571(4) 0.1475(3) 0.0454(12) Uani 1 1 d . . . . .
H13 H 0.2605 0.2198 0.1577 0.054 Uiso 1 1 calc R . . . .
C14 C 0.4449(8) 0.1934(6) 0.1059(5) 0.070(2) Uani 1 1 d . . . . .
H14 H 0.4425 0.1131 0.0904 0.083 Uiso 1 1 calc R . . . .
C15 C 0.5532(7) 0.2451(6) 0.0876(5) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.6267 0.2016 0.0588 0.091 Uiso 1 1 calc R . . . .
C16 C 0.6625(6) 0.4304(9) 0.0926(5) 0.075(2) Uani 1 1 d . . . . .
H16 H 0.7381 0.3935 0.0614 0.090 Uiso 1 1 calc R . . . .
C17 C 0.6597(5) 0.5428(10) 0.1173(4) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.7336 0.5830 0.1051 0.087 Uiso 1 1 calc R . . . .
C18 C 0.5363(6) 0.7192(7) 0.1889(5) 0.0595(8) Uani 1 1 d . . . . .
H18 H 0.6072 0.7639 0.1791 0.071 Uiso 1 1 calc R . . . .
C19 C 0.4251(6) 0.7684(7) 0.2293(5) 0.0595(8) Uani 1 1 d . . . . .
H19 H 0.4168 0.8486 0.2478 0.071 Uiso 1 1 calc R . . . .
C20 C 0.3204(5) 0.7006(5) 0.2441(5) 0.0512(10) Uani 1 1 d . . . . .
H20 H 0.2425 0.7369 0.2725 0.061 Uiso 1 1 calc R . . . .
C21 C 0.4396(5) 0.5410(6) 0.1802(3) 0.0432(11) Uani 1 1 d . . . . .
C22 C 0.5462(6) 0.6040(7) 0.1620(5) 0.0595(8) Uani 1 1 d . . . . .
C23 C 0.4431(4) 0.4215(5) 0.1551(3) 0.0392(10) Uani 1 1 d . . . . .
C24 C 0.5568(5) 0.3643(7) 0.1114(4) 0.0574(16) Uani 1 1 d . . . . .
Ce1 Ce 0.5000 0.0000 0.5000 0.02206(11) Uani 1 2 d S T P . .
O2B O 0.2628(3) 0.0447(3) 0.4604(3) 0.0280(8) Uani 0.759(4) 1 d . . . A 2
O3B O 0.3882(3) 0.0209(3) 0.3292(3) 0.0275(8) Uani 0.759(4) 1 d . . . A 2
O5AA O 0.1817(3) 0.0410(3) 0.3063(3) 0.0382(7) Uani 1 1 d . . . A 2
O1B O 0.5950(3) 0.1928(3) 0.5086(3) 0.0278(8) Uani 0.759(4) 1 d . . . A 2
O8 O 0.5209(3) 0.3825(3) 0.4165(3) 0.0361(7) Uani 1 1 d . . . A 2
O5B O 0.4247(3) 0.2234(3) 0.4104(3) 0.0286(8) Uani 0.759(4) 1 d . . . A 2
O4B O 0.6208(3) -0.1272(4) 0.3791(3) 0.0305(8) Uani 0.759(4) 1 d . . . A 2
O11 O 0.7248(3) -0.0505(4) 0.2381(3) 0.0473(8) Uani 1 1 d . . . A 2
O6B O 0.6321(3) 0.0716(3) 0.3407(3) 0.0289(8) Uani 0.759(4) 1 d . . . A 2
N6B N 0.2730(3) 0.0338(3) 0.3645(3) 0.0270(7) Uani 0.759(4) 1 d . . . A 2
N7B N 0.5130(3) 0.2709(3) 0.4418(3) 0.0270(7) Uani 0.759(4) 1 d . . . A 2
N8B N 0.6616(3) -0.0365(3) 0.3161(3) 0.0310(7) Uani 0.759(4) 1 d . . . A 2
O1A O 0.5631(11) 0.1925(10) 0.3825(9) 0.027(2) Uani 0.241(4) 1 d . . . A 1
O2A O 0.3207(11) 0.1252(11) 0.3771(9) 0.029(3) Uani 0.241(4) 1 d . . . A 1
O3A O 0.3238(10) -0.0772(10) 0.4244(9) 0.025(2) Uani 0.241(4) 1 d . . . A 1
O4A O 0.5375(10) -0.0208(11) 0.3121(10) 0.028(3) Uani 0.241(4) 1 d . . . A 1
O5A O 0.4448(10) 0.2234(10) 0.5158(9) 0.026(2) Uani 0.241(4) 1 d . . . A 1
O6A O 0.7100(11) -0.0427(11) 0.4063(9) 0.027(2) Uani 0.241(4) 1 d . . . A 1
N6A N 0.2730(3) 0.0338(3) 0.3645(3) 0.0270(7) Uani 0.241(4) 1 d . . . A 1
N7A N 0.5130(3) 0.2709(3) 0.4418(3) 0.0270(7) Uani 0.241(4) 1 d . . . A 1
N8A N 0.6616(3) -0.0365(3) 0.3161(3) 0.0310(7) Uani 0.241(4) 1 d . . . A 1


_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
Cu1 O1 2.107(6) . ?
Cu1 N1 1.988(4) . ?
Cu1 N2 2.089(4) . ?
Cu1 N3 2.062(4) . ?
Cu1 N4 1.984(4) . ?
O1 N5 1.268(8) . ?
O2 N5 1.211(7) . ?
O3 N5 1.232(8) . ?
O13 N9 1.152(12) . ?
O14 N9 1.484(17) . ?
O15 H15A 0.8400 . ?
O15 N9 1.367(13) . ?
N1 C1 1.327(7) . ?
N1 C11 1.353(7) . ?
N2 C8 1.324(7) . ?
N2 C9 1.364(5) . ?
N3 C13 1.318(6) . ?
N3 C23 1.359(6) . ?
N4 C20 1.300(7) . ?
N4 C21 1.359(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.407(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(10) . ?
C3 H3 0.9500 . ?
C3 C12 1.408(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.341(8) . ?
C4 C12 1.433(8) . ?
C5 H5 0.9500 . ?
C5 C10 1.439(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.372(7) . ?
C6 C10 1.400(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(7) . ?
C9 C11 1.436(7) . ?
C11 C12 1.408(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.348(11) . ?
C15 H15 0.9500 . ?
C15 C24 1.414(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.334(12) . ?
C16 C24 1.414(10) . ?
C17 H17 0.9500 . ?
C17 C22 1.439(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.344(9) . ?
C18 C22 1.369(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.416(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(7) . ?
C21 C23 1.411(8) . ?
C23 C24 1.417(7) . ?
Ce1 O3B 2.471(4) . ?
Ce1 O3B 2.471(4) 2_656 ?
Ce1 O5B 2.481(4) . ?
Ce1 O5B 2.481(4) 2_656 ?
Ce1 O1A 2.495(11) . ?
Ce1 O1A 2.495(11) 2_656 ?
Ce1 O3A 2.466(10) . ?
Ce1 O3A 2.466(10) 2_656 ?
Ce1 O4A 2.494(12) 2_656 ?
Ce1 O4A 2.494(12) . ?
Ce1 O5A 2.475(11) . ?
Ce1 O5A 2.475(11) 2_656 ?
O2B N6B 1.267(5) . ?
O3B N6B 1.279(5) . ?
O5AA N6B 1.216(4) . ?
O1B N7B 1.302(5) . ?
O8 N7B 1.214(4) . ?
O5B N7B 1.254(5) . ?
O4B N8B 1.268(5) . ?
O11 N8B 1.213(5) . ?
O6B N8B 1.280(5) . ?
O1A N7A 1.308(11) . ?
O2A N6A 1.235(12) . ?
O3A N6A 1.329(11) . ?
O4A N8A 1.289(11) . ?
O5A N7A 1.252(11) . ?
O6A N8A 1.265(12) . ?

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 Cu1 O1 91.2(2) . . ?
N1 Cu1 N2 82.15(16) . . ?
N1 Cu1 N3 98.24(16) . . ?
N2 Cu1 O1 100.13(17) . . ?
N3 Cu1 O1 138.65(17) . . ?
N3 Cu1 N2 120.96(15) . . ?
N4 Cu1 O1 90.7(2) . . ?
N4 Cu1 N1 177.5(2) . . ?
N4 Cu1 N2 96.00(16) . . ?
N4 Cu1 N3 81.30(17) . . ?
N5 O1 Cu1 109.7(4) . . ?
N9 O15 H15A 109.5 . . ?
C1 N1 Cu1 128.3(4) . . ?
C1 N1 C11 118.6(4) . . ?
C11 N1 Cu1 113.1(3) . . ?
C8 N2 Cu1 131.9(3) . . ?
C8 N2 C9 118.0(4) . . ?
C9 N2 Cu1 109.8(3) . . ?
C13 N3 Cu1 131.1(4) . . ?
C13 N3 C23 118.2(4) . . ?
C23 N3 Cu1 110.6(3) . . ?
C20 N4 Cu1 128.4(4) . . ?
C20 N4 C21 117.2(4) . . ?
C21 N4 Cu1 114.3(3) . . ?
O2 N5 O1 110.3(6) . . ?
O2 N5 O3 125.9(7) . . ?
O3 N5 O1 123.1(6) . . ?
O13 N9 O14 122.8(11) . . ?
O13 N9 O15 124.1(10) . . ?
O15 N9 O14 112.5(10) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.8(6) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C12 119.9(5) . . ?
C12 C3 H3 120.0 . . ?
C5 C4 H4 119.4 . . ?
C5 C4 C12 121.3(4) . . ?
C12 C4 H4 119.4 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C10 121.3(5) . . ?
C10 C5 H5 119.3 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C10 119.5(5) . . ?
C10 C6 H6 120.3 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(5) . . ?
C8 C7 H7 120.4 . . ?
N2 C8 C7 122.9(5) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N2 C9 C10 122.7(4) . . ?
N2 C9 C11 116.9(4) . . ?
C10 C9 C11 120.4(4) . . ?
C6 C10 C5 123.8(5) . . ?
C9 C10 C5 118.6(5) . . ?
C9 C10 C6 117.6(4) . . ?
N1 C11 C9 117.6(4) . . ?
N1 C11 C12 123.1(5) . . ?
C12 C11 C9 119.3(5) . . ?
C3 C12 C4 124.3(5) . . ?
C3 C12 C11 116.7(5) . . ?
C11 C12 C4 119.0(5) . . ?
N3 C13 H13 118.8 . . ?
N3 C13 C14 122.4(6) . . ?
C14 C13 H13 118.8 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C24 119.7(5) . . ?
C24 C15 H15 120.1 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C24 122.2(6) . . ?
C24 C16 H16 118.9 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C22 120.9(6) . . ?
C22 C17 H17 119.5 . . ?
C19 C18 H18 120.4 . . ?
C19 C18 C22 119.2(5) . . ?
C22 C18 H18 120.4 . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(6) . . ?
C20 C19 H19 120.1 . . ?
N4 C20 C19 122.6(5) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N4 C21 C22 123.1(5) . . ?
N4 C21 C23 115.8(4) . . ?
C22 C21 C23 121.1(5) . . ?
C18 C22 C17 124.1(6) . . ?
C18 C22 C21 118.0(6) . . ?
C21 C22 C17 117.9(6) . . ?
N3 C23 C21 117.8(4) . . ?
N3 C23 C24 123.0(5) . . ?
C21 C23 C24 119.2(5) . . ?
C15 C24 C16 125.2(6) . . ?
C15 C24 C23 116.2(6) . . ?
C16 C24 C23 118.6(7) . . ?
O3B Ce1 O3B 180.0 2_656 . ?
O3B Ce1 O5B 67.09(12) 2_656 2_656 ?
O3B Ce1 O5B 112.91(12) . 2_656 ?
O3B Ce1 O5B 67.09(12) . . ?
O3B Ce1 O5B 112.91(12) 2_656 . ?
O5B Ce1 O5B 180.0 . 2_656 ?
O1A Ce1 O1A 180.0 2_656 . ?
O3A Ce1 O1A 67.0(4) . 2_656 ?
O3A Ce1 O1A 113.0(4) 2_656 2_656 ?
O3A Ce1 O1A 113.0(4) . . ?
O3A Ce1 O1A 67.0(4) 2_656 . ?
O3A Ce1 O3A 180.0 2_656 . ?
O3A Ce1 O4A 113.4(4) 2_656 . ?
O3A Ce1 O4A 113.4(4) . 2_656 ?
O3A Ce1 O4A 66.6(4) . . ?
O3A Ce1 O4A 66.7(4) 2_656 2_656 ?
O3A Ce1 O5A 66.6(4) 2_656 . ?
O3A Ce1 O5A 113.4(4) . . ?
O3A Ce1 O5A 113.4(4) 2_656 2_656 ?
O3A Ce1 O5A 66.6(4) . 2_656 ?
O4A Ce1 O1A 113.3(4) 2_656 . ?
O4A Ce1 O1A 113.3(4) . 2_656 ?
O4A Ce1 O1A 66.7(4) 2_656 2_656 ?
O4A Ce1 O1A 66.7(4) . . ?
O4A Ce1 O4A 180.0 2_656 . ?
O5A Ce1 O1A 51.1(4) 2_656 2_656 ?
O5A Ce1 O1A 128.9(4) 2_656 . ?
O5A Ce1 O1A 51.1(4) . . ?
O5A Ce1 O1A 128.9(4) . 2_656 ?
O5A Ce1 O4A 67.7(4) 2_656 . ?
O5A Ce1 O4A 112.3(4) . . ?
O5A Ce1 O4A 112.3(4) 2_656 2_656 ?
O5A Ce1 O4A 67.7(4) . 2_656 ?
O5A Ce1 O5A 180.0 . 2_656 ?
N6B O2B Ce1 96.0(2) . . ?
N6B O3B Ce1 97.3(2) . . ?
N7B O1B Ce1 95.2(2) . . ?
N7B O5B Ce1 98.0(2) . . ?
N8B O4B Ce1 97.1(3) . . ?
N8B O6B Ce1 96.4(2) . . ?
O2B N6B Ce1 58.5(2) . . ?
O2B N6B O3B 115.1(3) . . ?
O3B N6B Ce1 57.0(2) . . ?
O5AA N6B Ce1 176.0(3) . . ?
O5AA N6B O2B 124.1(4) . . ?
O5AA N6B O3B 120.7(4) . . ?
O1B N7B Ce1 58.5(2) . . ?
O8 N7B Ce1 178.6(3) . . ?
O8 N7B O1B 120.9(3) . . ?
O8 N7B O5B 123.7(3) . . ?
O5B N7B Ce1 57.0(2) . . ?
O5B N7B O1B 115.3(3) . . ?
O4B N8B Ce1 57.5(2) . . ?
O4B N8B O6B 115.4(4) . . ?
O11 N8B Ce1 177.9(3) . . ?
O11 N8B O4B 122.7(4) . . ?
O11 N8B O6B 121.9(4) . . ?
O6B N8B Ce1 57.9(2) . . ?
N7A O1A Ce1 95.8(6) . . ?
N6A O2A Ce1 96.5(6) . . ?
N6A O3A Ce1 96.1(5) . . ?
N8A O4A Ce1 96.6(7) . . ?
N7A O5A Ce1 98.3(6) . . ?
N8A O6A Ce1 96.4(6) . . ?
O2A N6A Ce1 58.7(5) . . ?
O2A N6A O3A 115.4(7) . . ?
O3A N6A Ce1 57.0(5) . . ?
O1A N7A Ce1 57.9(5) . . ?
O5A N7A Ce1 56.7(5) . . ?
O5A N7A O1A 113.8(7) . . ?
O4A N8A Ce1 57.6(6) . . ?
O6A N8A Ce1 58.2(5) . . ?
O6A N8A O4A 115.7(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N5 O2 -2.6(7) . . . . ?
Cu1 O1 N5 O3 168.2(5) . . . . ?
Cu1 N1 C1 C2 178.1(4) . . . . ?
Cu1 N1 C11 C9 3.4(5) . . . . ?
Cu1 N1 C11 C12 -177.0(3) . . . . ?
Cu1 N2 C8 C7 -173.4(5) . . . . ?
Cu1 N2 C9 C10 174.3(3) . . . . ?
Cu1 N2 C9 C11 -6.1(4) . . . . ?
Cu1 N3 C13 C14 -175.5(4) . . . . ?
Cu1 N3 C23 C21 -3.7(5) . . . . ?
Cu1 N3 C23 C24 177.2(3) . . . . ?
Cu1 N4 C20 C19 175.5(5) . . . . ?
Cu1 N4 C21 C22 -177.2(4) . . . . ?
Cu1 N4 C21 C23 4.1(6) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
N1 C11 C12 C3 -1.7(6) . . . . ?
N1 C11 C12 C4 176.9(4) . . . . ?
N2 C9 C10 C5 -179.7(4) . . . . ?
N2 C9 C10 C6 0.4(6) . . . . ?
N2 C9 C11 N1 2.1(6) . . . . ?
N2 C9 C11 C12 -177.5(4) . . . . ?
N3 C13 C14 C15 -1.8(8) . . . . ?
N3 C23 C24 C15 -0.4(7) . . . . ?
N3 C23 C24 C16 178.0(4) . . . . ?
N4 C21 C22 C17 -178.8(5) . . . . ?
N4 C21 C22 C18 1.8(9) . . . . ?
N4 C21 C23 N3 -0.1(6) . . . . ?
N4 C21 C23 C24 179.1(4) . . . . ?
C1 N1 C11 C9 -177.7(4) . . . . ?
C1 N1 C11 C12 1.9(7) . . . . ?
C1 C2 C3 C12 1.1(8) . . . . ?
C2 C3 C12 C4 -178.4(5) . . . . ?
C2 C3 C12 C11 0.1(7) . . . . ?
C4 C5 C10 C6 177.7(4) . . . . ?
C4 C5 C10 C9 -2.3(6) . . . . ?
C5 C4 C12 C3 -179.6(5) . . . . ?
C5 C4 C12 C11 2.0(7) . . . . ?
C6 C7 C8 N2 0.6(10) . . . . ?
C7 C6 C10 C5 -179.5(5) . . . . ?
C7 C6 C10 C9 0.5(7) . . . . ?
C8 N2 C9 C10 -0.7(6) . . . . ?
C8 N2 C9 C11 178.9(4) . . . . ?
C9 N2 C8 C7 0.2(8) . . . . ?
C9 C11 C12 C3 178.0(4) . . . . ?
C9 C11 C12 C4 -3.5(6) . . . . ?
C10 C6 C7 C8 -0.9(9) . . . . ?
C10 C9 C11 N1 -178.2(4) . . . . ?
C10 C9 C11 C12 2.1(6) . . . . ?
C11 N1 C1 C2 -0.7(7) . . . . ?
C11 C9 C10 C5 0.7(6) . . . . ?
C11 C9 C10 C6 -179.2(4) . . . . ?
C12 C4 C5 C10 0.9(7) . . . . ?
C13 N3 C23 C21 178.3(4) . . . . ?
C13 N3 C23 C24 -0.9(6) . . . . ?
C13 C14 C15 C24 0.4(9) . . . . ?
C14 C15 C24 C16 -177.7(5) . . . . ?
C14 C15 C24 C23 0.6(8) . . . . ?
C16 C17 C22 C18 -179.8(6) . . . . ?
C16 C17 C22 C21 0.9(9) . . . . ?
C17 C16 C24 C15 -179.9(5) . . . . ?
C17 C16 C24 C23 1.8(8) . . . . ?
C18 C19 C20 N4 0.2(10) . . . . ?
C19 C18 C22 C17 179.4(6) . . . . ?
C19 C18 C22 C21 -1.3(9) . . . . ?
C20 N4 C21 C22 -1.3(8) . . . . ?
C20 N4 C21 C23 -180.0(5) . . . . ?
C21 N4 C20 C19 0.3(9) . . . . ?
C21 C23 C24 C15 -179.6(4) . . . . ?
C21 C23 C24 C16 -1.1(6) . . . . ?
C22 C18 C19 C20 0.4(10) . . . . ?
C22 C21 C23 N3 -178.8(5) . . . . ?
C22 C21 C23 C24 0.4(7) . . . . ?
C23 N3 C13 C14 2.0(7) . . . . ?
C23 C21 C22 C17 -0.2(8) . . . . ?
C23 C21 C22 C18 -179.6(5) . . . . ?
C24 C16 C17 C22 -1.7(9) . . . . ?
Ce1 O2B N6B O3B -7.1(3) . . . . ?
Ce1 O2B N6B O5AA 176.3(3) . . . . ?
Ce1 O3B N6B O2B 7.3(4) . . . . ?
Ce1 O3B N6B O5AA -176.1(3) . . . . ?
Ce1 O1B N7B O8 -178.4(3) . . . . ?
Ce1 O1B N7B O5B 4.4(4) . . . . ?
Ce1 O5B N7B O1B -4.5(4) . . . . ?
Ce1 O5B N7B O8 178.5(3) . . . . ?
Ce1 O4B N8B O11 -177.5(4) . . . . ?
Ce1 O4B N8B O6B 2.9(4) . . . . ?
Ce1 O6B N8B O4B -2.9(4) . . . . ?
Ce1 O6B N8B O11 177.5(4) . . . . ?
Ce1 O1A N7A O5A -9.5(8) . . . . ?
Ce1 O2A N6A O3A 6.4(9) . . . . ?
Ce1 O3A N6A O2A -6.5(9) . . . . ?
Ce1 O4A N8A O6A 4.0(8) . . . . ?
Ce1 O5A N7A O1A 9.6(8) . . . . ?
Ce1 O6A N8A O4A -4.0(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dcu5_100k
_database_code_depnum_ccdc_archive 'CCDC 1479048'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;IISER Mohali
India
;
_audit_update_record             
;
2020-11-09 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_audit_creation_date             2016-04-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce N6 O18, C20 H16 Cu N4'
_chemical_formula_sum            'C20 H16 Ce Cu N10 O18'
_chemical_formula_weight         888.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.183(4)
_cell_length_b                   16.108(3)
_cell_length_c                   20.453(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.450(9)
_cell_angle_gamma                90
_cell_volume                     5989(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13220
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   CrystalClear
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_redius            0.05
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1132
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.620
_diffrn_reflns_theta_min         1.480
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -69.0000 - 111.0000
	     Image width: 0.3000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 0.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 600
	           Slice: -69.0000 - 111.0000
	     Image width: 0.3000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 49.8600
	          2theta: 29.8900
scan:
	Number of images: 599
	           Slice: -60.0000 - 119.7000
	     Image width: 0.3000
	        Exp time: 30.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 49.8600
	          2theta: 29.8900
;
_diffrn_measurement_device       
;
XtaLABmini: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.035831
_diffrn_orient_matrix_UB_12      -0.040050
_diffrn_orient_matrix_UB_13      0.011496
_diffrn_orient_matrix_UB_21      -0.010438
_diffrn_orient_matrix_UB_22      -0.025375
_diffrn_orient_matrix_UB_23      -0.055869
_diffrn_orient_matrix_UB_31      0.036971
_diffrn_orient_matrix_UB_32      0.025745
_diffrn_orient_matrix_UB_33      -0.018600
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           12.0
_diffrn_source_power             0.6
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9865
_reflns_number_total             13556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         5.419
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         13556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+41.2967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1700
_refine_ls_wR_factor_ref         0.1906
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9899(5) 0.0101(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C37(H37), C17(H17), C14(H14), C27(H27), C7(H7), C10(H10), C8(H8),
 C28(H28), C13(H13), C2(H2), C23(H23), C39(H39), C19(H19), C18(H18), C33(H33),
 C40(H40), C4(H4), C12(H12), C1(H1), C24(H24), C22(H22), C21(H21), C31(H31),
 C20(H20), C3(H3), C38(H38), C32(H32), C29(H29), C9(H9), C11(H11), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce1 Ce 0.58107(2) 0.76163(3) 0.63564(2) 0.01859(12) Uani 1 1 d . . . . .
Ce2 Ce 0.04548(2) 0.76080(3) 0.37613(2) 0.02044(13) Uani 1 1 d . . . . .
Cu2 Cu 0.07007(5) 0.73776(6) 0.13237(5) 0.0232(2) Uani 1 1 d . . . . .
Cu1 Cu 0.54557(5) 0.71765(6) 0.39168(5) 0.0228(2) Uani 1 1 d . . . . .
O29 O -0.0665(3) 0.6820(4) 0.4108(3) 0.0263(13) Uani 1 1 d . . . . .
O32 O -0.0608(3) 0.7718(4) 0.2988(3) 0.0261(13) Uani 1 1 d . . . . .
O17 O 0.4842(3) 0.6596(4) 0.5934(3) 0.0289(13) Uani 1 1 d . . . . .
O15 O 0.4676(3) 0.8301(4) 0.5899(3) 0.0267(13) Uani 1 1 d . . . . .
O14 O 0.5268(3) 0.9006(4) 0.6632(3) 0.0273(13) Uani 1 1 d . . . . .
O8 O 0.6736(3) 0.8633(4) 0.6753(3) 0.0247(12) Uani 1 1 d . . . . .
O3 O 0.6109(3) 0.8702(3) 0.5537(3) 0.0229(12) Uani 1 1 d . . . . .
O27 O -0.0522(3) 0.8567(4) 0.4125(3) 0.0287(13) Uani 1 1 d . . . . .
O22 O 0.1770(4) 0.6415(4) 0.5148(3) 0.0350(15) Uani 1 1 d . . . . .
O31 O -0.0860(4) 0.8838(4) 0.2417(3) 0.0364(16) Uani 1 1 d . . . . .
O30 O -0.0006(3) 0.6221(4) 0.3392(3) 0.0267(13) Uani 1 1 d . . . . .
O26 O 0.0106(3) 0.7979(4) 0.4894(3) 0.0257(13) Uani 1 1 d . . . . .
O36 O 0.0823(3) 0.7202(4) 0.2620(3) 0.0298(14) Uani 1 1 d . . . . .
O18 O 0.5487(3) 0.7197(4) 0.5206(3) 0.0268(13) Uani 1 1 d . . . . .
N20 N -0.0447(4) 0.8431(5) 0.2767(3) 0.0252(15) Uani 1 1 d . . . . .
O1 O 0.7148(4) 0.8797(4) 0.5037(3) 0.0336(15) Uani 1 1 d . . . . .
O35 O 0.1450(3) 0.6644(4) 0.3406(3) 0.0289(13) Uani 1 1 d . . . . .
O16 O 0.4626(4) 0.6323(4) 0.4914(3) 0.0332(15) Uani 1 1 d . . . . .
O6 O 0.6919(3) 0.6935(4) 0.6810(3) 0.0360(15) Uani 1 1 d . . . . .
O13 O 0.4282(3) 0.9532(4) 0.6180(3) 0.0317(14) Uani 1 1 d . . . . .
O34 O 0.1651(4) 0.6284(5) 0.2404(3) 0.0395(17) Uani 1 1 d . . . . .
O12 O 0.4717(3) 0.7454(4) 0.7062(3) 0.0270(13) Uani 1 1 d . . . . .
O24 O 0.0761(3) 0.6495(4) 0.4560(3) 0.0286(13) Uani 1 1 d . . . . .
N18 N -0.0385(4) 0.8508(5) 0.4734(3) 0.0271(16) Uani 1 1 d . . . . .
O11 O 0.5546(3) 0.6507(4) 0.7154(3) 0.0270(13) Uani 1 1 d . . . . .
O33 O 0.0189(3) 0.8712(4) 0.2950(3) 0.0301(14) Uani 1 1 d . . . . .
O10 O 0.4513(4) 0.6344(4) 0.7645(3) 0.0386(16) Uani 1 1 d . . . . .
O21 O 0.0925(3) 0.8982(4) 0.4118(3) 0.0310(14) Uani 1 1 d . . . . .
O2 O 0.6902(3) 0.7720(4) 0.5641(3) 0.0277(13) Uani 1 1 d . . . . .
N3 N 0.4628(4) 0.6605(4) 0.3464(3) 0.0219(14) Uani 1 1 d . . . . .
N19 N -0.0566(4) 0.6190(4) 0.3743(3) 0.0232(14) Uani 1 1 d . . . . .
O28 O -0.0991(3) 0.5611(4) 0.3716(3) 0.0360(15) Uani 1 1 d . . . . .
O20 O 0.1576(3) 0.8345(4) 0.3402(3) 0.0309(14) Uani 1 1 d . . . . .
O9 O 0.6072(3) 0.8100(4) 0.7493(3) 0.0279(13) Uani 1 1 d . . . . .
N14 N 0.4974(4) 0.6695(4) 0.5338(3) 0.0250(15) Uani 1 1 d . . . . .
O19 O 0.1964(4) 0.9520(4) 0.3826(4) 0.0412(17) Uani 1 1 d . . . . .
N12 N 0.4906(4) 0.6755(5) 0.7301(3) 0.0261(16) Uani 1 1 d . . . . .
O5 O 0.6328(4) 0.6255(4) 0.6065(3) 0.0366(15) Uani 1 1 d . . . . .
O7 O 0.6819(4) 0.9111(5) 0.7747(3) 0.0399(17) Uani 1 1 d . . . . .
O23 O 0.1537(3) 0.7514(4) 0.4543(3) 0.0277(13) Uani 1 1 d . . . . .
N5 N 0.1587(4) 0.8041(4) 0.1520(3) 0.0251(15) Uani 1 1 d . . . . .
N13 N 0.4717(3) 0.8979(4) 0.6236(3) 0.0213(14) Uani 1 1 d . . . . .
N6 N 0.1425(4) 0.6579(4) 0.0998(3) 0.0226(14) Uani 1 1 d . . . . .
N7 N -0.0167(3) 0.6699(4) 0.1505(3) 0.0197(13) Uani 1 1 d . . . . .
O25 O -0.0680(4) 0.8935(5) 0.5133(3) 0.0478(19) Uani 1 1 d . . . . .
N16 N 0.1508(4) 0.8969(5) 0.3783(4) 0.0306(17) Uani 1 1 d . . . . .
N11 N 0.6560(4) 0.8633(5) 0.7352(3) 0.0268(16) Uani 1 1 d . . . . .
N9 N 0.6748(4) 0.8418(5) 0.5388(3) 0.0277(16) Uani 1 1 d . . . . .
N4 N 0.4714(4) 0.8029(4) 0.4058(3) 0.0227(14) Uani 1 1 d . . . . .
N15 N 0.1320(4) 0.6692(5) 0.2799(3) 0.0277(16) Uani 1 1 d . . . . .
C26 C 0.2134(4) 0.6837(5) 0.1069(4) 0.0222(16) Uani 1 1 d . . . . .
N17 N 0.1366(4) 0.6792(4) 0.4764(3) 0.0261(15) Uani 1 1 d . . . . .
N2 N 0.6183(4) 0.6296(4) 0.4102(3) 0.0225(14) Uani 1 1 d . . . . .
N8 N -0.0046(4) 0.8228(4) 0.1118(3) 0.0268(16) Uani 1 1 d . . . . .
C35 C -0.0804(4) 0.7114(5) 0.1424(4) 0.0213(16) Uani 1 1 d . . . . .
C34 C -0.1472(4) 0.6778(5) 0.1610(4) 0.0221(17) Uani 1 1 d . . . . .
H34 H -0.1922 0.7065 0.1530 0.027 Uiso 1 1 calc R . . . .
C37 C -0.1336(5) 0.8431(6) 0.0923(4) 0.0294(19) Uani 1 1 d . . . . .
H37 H -0.1823 0.8219 0.0928 0.035 Uiso 1 1 calc R . . . .
C16 C 0.4037(4) 0.7840(5) 0.3821(4) 0.0187(15) Uani 1 1 d . . . . .
N10 N 0.6862(4) 0.6254(5) 0.6475(4) 0.038(2) Uani 1 1 d . . . . .
C25 C 0.2218(4) 0.7655(5) 0.1392(4) 0.0228(17) Uani 1 1 d . . . . .
C17 C 0.3451(5) 0.8398(6) 0.3869(4) 0.030(2) Uani 1 1 d . . . . .
H17 H 0.2974 0.8255 0.3706 0.036 Uiso 1 1 calc R . . . .
N1 N 0.6352(4) 0.7867(4) 0.3796(3) 0.0225(14) Uani 1 1 d . . . . .
C15 C 0.3969(5) 0.7020(5) 0.3490(4) 0.0242(17) Uani 1 1 d . . . . .
C14 C 0.3345(5) 0.6701(5) 0.3210(4) 0.0280(18) Uani 1 1 d . . . . .
H14 H 0.2894 0.6997 0.3233 0.034 Uiso 1 1 calc R . . . .
C27 C 0.2714(4) 0.6358(5) 0.0852(4) 0.0247(17) Uani 1 1 d . . . . .
H27 H 0.3206 0.6549 0.0905 0.030 Uiso 1 1 calc R . . . .
C7 C 0.7653(5) 0.7766(6) 0.3695(4) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.8092 0.7449 0.3738 0.039 Uiso 1 1 calc R . . . .
C36 C -0.0740(4) 0.7944(5) 0.1135(4) 0.0198(16) Uani 1 1 d . . . . .
O4 O 0.7284(4) 0.5688(5) 0.6528(5) 0.061(3) Uani 1 1 d . . . . .
C10 C 0.6372(4) 0.8627(5) 0.3548(4) 0.0255(18) Uani 1 1 d . . . . .
H10 H 0.5924 0.8924 0.3491 0.031 Uiso 1 1 calc R . . . .
C8 C 0.7666(5) 0.8569(6) 0.3456(4) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.8122 0.8818 0.3352 0.039 Uiso 1 1 calc R . . . .
C28 C 0.2571(5) 0.5606(6) 0.0562(4) 0.0282(19) Uani 1 1 d . . . . .
H28 H 0.2963 0.5265 0.0421 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3368(5) 0.5945(6) 0.2892(4) 0.032(2) Uani 1 1 d . . . . .
H13 H 0.2932 0.5716 0.2700 0.038 Uiso 1 1 calc R . . . .
C2 C 0.6604(5) 0.4981(6) 0.4482(4) 0.036(2) Uani 1 1 d . . . . .
H2 H 0.6496 0.4426 0.4602 0.043 Uiso 1 1 calc R . . . .
C23 C 0.2893(6) 0.8768(7) 0.1871(5) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.3350 0.9018 0.1992 0.048 Uiso 1 1 calc R . . . .
C39 C -0.0504(6) 0.9517(6) 0.0679(4) 0.034(2) Uani 1 1 d . . . . .
H39 H -0.0405 1.0062 0.0527 0.041 Uiso 1 1 calc R . . . .
C19 C 0.4271(5) 0.9339(6) 0.4418(4) 0.032(2) Uani 1 1 d . . . . .
H19 H 0.4363 0.9854 0.4631 0.038 Uiso 1 1 calc R . . . .
C18 C 0.3580(5) 0.9165(6) 0.4161(4) 0.031(2) Uani 1 1 d . . . . .
H18 H 0.3197 0.9565 0.4182 0.037 Uiso 1 1 calc R . . . .
C33 C -0.1460(5) 0.6006(5) 0.1917(4) 0.0305(19) Uani 1 1 d . . . . .
H33 H -0.1903 0.5769 0.2068 0.037 Uiso 1 1 calc R . . . .
C40 C 0.0056(5) 0.8997(5) 0.0879(4) 0.031(2) Uani 1 1 d . . . . .
H40 H 0.0547 0.9192 0.0847 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7464(5) 0.6083(6) 0.4304(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.7954 0.6287 0.4314 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6889(4) 0.6584(5) 0.4109(4) 0.0215(16) Uani 1 1 d . . . . .
C12 C 0.4026(5) 0.5525(6) 0.2856(4) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.4051 0.5005 0.2638 0.038 Uiso 1 1 calc R . . . .
C1 C 0.6045(5) 0.5523(6) 0.4293(4) 0.0279(19) Uani 1 1 d . . . . .
H1 H 0.5549 0.5337 0.4300 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6975(5) 0.7433(5) 0.3871(4) 0.0224(17) Uani 1 1 d . . . . .
C24 C 0.2880(5) 0.8022(6) 0.1568(5) 0.032(2) Uani 1 1 d . . . . .
H24 H 0.3329 0.7749 0.1475 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2249(5) 0.9158(6) 0.2001(4) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.2250 0.9686 0.2207 0.040 Uiso 1 1 calc R . . . .
C21 C 0.1595(5) 0.8773(6) 0.1827(4) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.1142 0.9033 0.1927 0.036 Uiso 1 1 calc R . . . .
C31 C -0.0167(5) 0.5962(5) 0.1794(4) 0.0250(17) Uani 1 1 d . . . . .
H31 H 0.0288 0.5681 0.1860 0.030 Uiso 1 1 calc R . . . .
C20 C 0.4828(5) 0.8763(6) 0.4364(4) 0.0271(18) Uani 1 1 d . . . . .
H20 H 0.5302 0.8884 0.4547 0.033 Uiso 1 1 calc R . . . .
C3 C 0.7311(5) 0.5262(6) 0.4491(4) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.7702 0.4903 0.4623 0.040 Uiso 1 1 calc R . . . .
C38 C -0.1199(6) 0.9227(6) 0.0707(4) 0.036(2) Uani 1 1 d . . . . .
H38 H -0.1599 0.9574 0.0577 0.043 Uiso 1 1 calc R . . . .
C32 C -0.0800(5) 0.5587(5) 0.2002(4) 0.0285(19) Uani 1 1 d . . . . .
H32 H -0.0784 0.5053 0.2199 0.034 Uiso 1 1 calc R . . . .
C29 C 0.1836(5) 0.5346(6) 0.0475(4) 0.0259(18) Uani 1 1 d . . . . .
H29 H 0.1719 0.4836 0.0264 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7025(5) 0.9006(6) 0.3368(4) 0.0284(19) Uani 1 1 d . . . . .
H9 H 0.7025 0.9551 0.3190 0.034 Uiso 1 1 calc R . . . .
C11 C 0.4651(5) 0.5880(5) 0.3144(4) 0.0252(17) Uani 1 1 d . . . . .
H11 H 0.5109 0.5599 0.3113 0.030 Uiso 1 1 calc R . . . .
C30 C 0.1299(5) 0.5846(6) 0.0704(4) 0.0271(18) Uani 1 1 d . . . . .
H30 H 0.0804 0.5666 0.0653 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O17 2.544(6) . ?
Ce1 O15 2.500(6) . ?
Ce1 O14 2.516(6) . ?
Ce1 O8 2.470(6) . ?
Ce1 O3 2.491(5) . ?
Ce1 O18 2.505(6) . ?
Ce1 O6 2.456(6) . ?
Ce1 O12 2.500(6) . ?
Ce1 O11 2.475(6) . ?
Ce1 O2 2.502(6) . ?
Ce1 O9 2.486(6) . ?
Ce1 O5 2.465(6) . ?
Ce2 O29 2.517(6) . ?
Ce2 O32 2.472(6) . ?
Ce2 O27 2.482(6) . ?
Ce2 O30 2.496(6) . ?
Ce2 O26 2.489(6) . ?
Ce2 O36 2.530(6) . ?
Ce2 O35 2.506(6) . ?
Ce2 O24 2.479(6) . ?
Ce2 O33 2.472(6) . ?
Ce2 O21 2.476(6) . ?
Ce2 O20 2.486(6) . ?
Ce2 O23 2.507(6) . ?
Cu2 N5 1.967(7) . ?
Cu2 N6 1.969(7) . ?
Cu2 N7 1.962(6) . ?
Cu2 N8 1.967(8) . ?
Cu1 N3 1.974(7) . ?
Cu1 N4 1.952(7) . ?
Cu1 N2 1.969(7) . ?
Cu1 N1 1.994(7) . ?
O29 N19 1.275(9) . ?
O32 N20 1.269(9) . ?
O17 N14 1.259(8) . ?
O15 N13 1.293(9) . ?
O14 N13 1.272(8) . ?
O8 N11 1.275(8) . ?
O3 N9 1.292(9) . ?
O27 N18 1.268(9) . ?
O22 N17 1.223(9) . ?
O31 N20 1.218(9) . ?
O30 N19 1.262(8) . ?
O26 N18 1.271(9) . ?
O36 N15 1.267(9) . ?
O18 N14 1.267(9) . ?
N20 O33 1.288(9) . ?
O1 N9 1.201(9) . ?
O35 N15 1.260(8) . ?
O16 N14 1.218(9) . ?
O6 N10 1.296(11) . ?
O13 N13 1.195(8) . ?
O34 N15 1.212(9) . ?
O12 N12 1.270(9) . ?
O24 N17 1.260(9) . ?
N18 O25 1.205(9) . ?
O11 N12 1.275(9) . ?
O10 N12 1.213(9) . ?
O21 N16 1.278(10) . ?
O2 N9 1.267(9) . ?
N3 C15 1.375(10) . ?
N3 C11 1.341(10) . ?
N19 O28 1.211(9) . ?
O20 N16 1.279(10) . ?
O9 N11 1.272(9) . ?
O19 N16 1.217(9) . ?
O5 N10 1.268(11) . ?
O7 N11 1.204(9) . ?
O23 N17 1.289(9) . ?
N5 C25 1.336(11) . ?
N5 C21 1.336(11) . ?
N6 C26 1.359(10) . ?
N6 C30 1.341(11) . ?
N7 C35 1.345(10) . ?
N7 C31 1.326(11) . ?
N4 C16 1.346(10) . ?
N4 C20 1.352(11) . ?
C26 C25 1.480(12) . ?
C26 C27 1.388(11) . ?
N2 C5 1.365(10) . ?
N2 C1 1.331(11) . ?
N8 C36 1.345(10) . ?
N8 C40 1.346(11) . ?
C35 C34 1.392(11) . ?
C35 C36 1.467(11) . ?
C34 H34 0.9500 . ?
C34 C33 1.392(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.397(11) . ?
C37 C38 1.381(13) . ?
C16 C17 1.398(11) . ?
C16 C15 1.488(12) . ?
N10 O4 1.195(10) . ?
C25 C24 1.381(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(13) . ?
N1 C10 1.326(11) . ?
N1 C6 1.338(10) . ?
C15 C14 1.358(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(13) . ?
C7 C6 1.399(12) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.407(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.378(12) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(13) . ?
C2 C3 1.363(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.352(14) . ?
C23 C22 1.362(14) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(13) . ?
C39 C38 1.352(14) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(12) . ?
C19 C20 1.381(12) . ?
C18 H18 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.384(12) . ?
C40 H40 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.372(12) . ?
C4 C3 1.406(13) . ?
C5 C6 1.461(11) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(12) . ?
C1 H1 0.9500 . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.380(13) . ?
C21 H21 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.376(12) . ?
C20 H20 0.9500 . ?
C3 H3 0.9500 . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.359(12) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?

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
O15 Ce1 O17 66.5(2) . . ?
O15 Ce1 O14 50.69(19) . . ?
O15 Ce1 O18 66.11(19) . . ?
O15 Ce1 O12 66.52(19) . . ?
O15 Ce1 O2 114.25(19) . . ?
O14 Ce1 O17 112.2(2) . . ?
O8 Ce1 O17 178.7(2) . . ?
O8 Ce1 O15 112.2(2) . . ?
O8 Ce1 O14 66.69(19) . . ?
O8 Ce1 O3 66.22(18) . . ?
O8 Ce1 O18 129.01(18) . . ?
O8 Ce1 O12 115.16(19) . . ?
O8 Ce1 O11 113.89(19) . . ?
O8 Ce1 O2 66.66(19) . . ?
O8 Ce1 O9 51.16(17) . . ?
O3 Ce1 O17 112.70(18) . . ?
O3 Ce1 O15 68.27(18) . . ?
O3 Ce1 O14 67.61(18) . . ?
O3 Ce1 O18 66.91(19) . . ?
O3 Ce1 O12 130.65(19) . . ?
O3 Ce1 O2 50.97(18) . . ?
O18 Ce1 O17 50.37(18) . . ?
O18 Ce1 O14 111.48(19) . . ?
O6 Ce1 O17 113.2(2) . . ?
O6 Ce1 O15 179.6(2) . . ?
O6 Ce1 O14 129.5(2) . . ?
O6 Ce1 O8 68.1(2) . . ?
O6 Ce1 O3 112.17(19) . . ?
O6 Ce1 O18 113.9(2) . . ?
O6 Ce1 O12 113.1(2) . . ?
O6 Ce1 O11 66.4(2) . . ?
O6 Ce1 O2 66.1(2) . . ?
O6 Ce1 O9 69.6(2) . . ?
O6 Ce1 O5 51.6(2) . . ?
O12 Ce1 O17 64.81(19) . . ?
O12 Ce1 O14 69.0(2) . . ?
O12 Ce1 O18 110.02(19) . . ?
O12 Ce1 O2 177.8(2) . . ?
O11 Ce1 O17 67.22(19) . . ?
O11 Ce1 O15 113.16(19) . . ?
O11 Ce1 O14 114.27(19) . . ?
O11 Ce1 O3 178.06(19) . . ?
O11 Ce1 O18 112.28(19) . . ?
O11 Ce1 O12 51.21(19) . . ?
O11 Ce1 O2 127.2(2) . . ?
O11 Ce1 O9 69.28(19) . . ?
O2 Ce1 O17 113.40(19) . . ?
O2 Ce1 O14 113.16(19) . . ?
O2 Ce1 O18 68.87(19) . . ?
O9 Ce1 O17 129.37(18) . . ?
O9 Ce1 O15 110.36(19) . . ?
O9 Ce1 O14 65.07(19) . . ?
O9 Ce1 O3 111.64(19) . . ?
O9 Ce1 O18 176.4(2) . . ?
O9 Ce1 O12 68.24(19) . . ?
O9 Ce1 O2 112.99(19) . . ?
O5 Ce1 O17 67.0(2) . . ?
O5 Ce1 O15 128.2(2) . . ?
O5 Ce1 O14 178.8(2) . . ?
O5 Ce1 O8 114.1(2) . . ?
O5 Ce1 O3 111.77(19) . . ?
O5 Ce1 O18 67.3(2) . . ?
O5 Ce1 O12 111.1(2) . . ?
O5 Ce1 O11 66.4(2) . . ?
O5 Ce1 O2 66.7(2) . . ?
O5 Ce1 O9 116.1(2) . . ?
O29 Ce2 O36 111.37(19) . . ?
O32 Ce2 O29 65.92(18) . . ?
O32 Ce2 O27 66.02(19) . . ?
O32 Ce2 O30 67.66(19) . . ?
O32 Ce2 O26 111.40(19) . . ?
O32 Ce2 O36 69.46(18) . . ?
O32 Ce2 O35 114.64(19) . . ?
O32 Ce2 O24 129.24(19) . . ?
O32 Ce2 O21 112.49(19) . . ?
O32 Ce2 O20 114.18(18) . . ?
O32 Ce2 O23 179.3(2) . . ?
O27 Ce2 O29 68.9(2) . . ?
O27 Ce2 O30 114.24(19) . . ?
O27 Ce2 O26 51.01(18) . . ?
O27 Ce2 O36 130.20(19) . . ?
O27 Ce2 O35 179.33(19) . . ?
O27 Ce2 O20 112.9(2) . . ?
O27 Ce2 O23 113.7(2) . . ?
O30 Ce2 O29 50.66(18) . . ?
O30 Ce2 O36 65.42(19) . . ?
O30 Ce2 O35 66.22(19) . . ?
O30 Ce2 O23 112.98(19) . . ?
O26 Ce2 O29 68.42(19) . . ?
O26 Ce2 O30 113.90(19) . . ?
O26 Ce2 O36 178.72(19) . . ?
O26 Ce2 O35 128.43(18) . . ?
O26 Ce2 O23 68.63(19) . . ?
O35 Ce2 O29 111.4(2) . . ?
O35 Ce2 O36 50.37(18) . . ?
O35 Ce2 O23 65.6(2) . . ?
O24 Ce2 O29 67.63(19) . . ?
O24 Ce2 O27 113.77(19) . . ?
O24 Ce2 O30 67.70(19) . . ?
O24 Ce2 O26 67.59(19) . . ?
O24 Ce2 O36 111.14(19) . . ?
O24 Ce2 O35 65.89(19) . . ?
O24 Ce2 O20 111.6(2) . . ?
O24 Ce2 O23 51.43(19) . . ?
O33 Ce2 O29 113.97(19) . . ?
O33 Ce2 O32 51.84(19) . . ?
O33 Ce2 O27 67.9(2) . . ?
O33 Ce2 O30 112.46(19) . . ?
O33 Ce2 O26 113.7(2) . . ?
O33 Ce2 O36 67.6(2) . . ?
O33 Ce2 O35 112.4(2) . . ?
O33 Ce2 O24 178.16(19) . . ?
O33 Ce2 O21 67.4(2) . . ?
O33 Ce2 O20 66.79(19) . . ?
O33 Ce2 O23 127.49(19) . . ?
O21 Ce2 O29 130.1(2) . . ?
O21 Ce2 O27 66.4(2) . . ?
O21 Ce2 O30 179.3(2) . . ?
O21 Ce2 O26 66.8(2) . . ?
O21 Ce2 O36 113.9(2) . . ?
O21 Ce2 O35 113.1(2) . . ?
O21 Ce2 O24 112.47(19) . . ?
O21 Ce2 O20 51.8(2) . . ?
O21 Ce2 O23 66.87(19) . . ?
O20 Ce2 O29 178.1(2) . . ?
O20 Ce2 O30 127.5(2) . . ?
O20 Ce2 O26 113.0(2) . . ?
O20 Ce2 O36 67.2(2) . . ?
O20 Ce2 O35 66.8(2) . . ?
O20 Ce2 O23 65.27(19) . . ?
O23 Ce2 O29 114.64(19) . . ?
O23 Ce2 O36 110.52(19) . . ?
N5 Cu2 N6 82.7(3) . . ?
N5 Cu2 N8 102.9(3) . . ?
N7 Cu2 N5 157.3(3) . . ?
N7 Cu2 N6 104.3(3) . . ?
N7 Cu2 N8 82.8(3) . . ?
N8 Cu2 N6 147.9(3) . . ?
N3 Cu1 N1 144.9(3) . . ?
N4 Cu1 N3 82.9(3) . . ?
N4 Cu1 N2 160.3(3) . . ?
N4 Cu1 N1 101.3(3) . . ?
N2 Cu1 N3 104.7(3) . . ?
N2 Cu1 N1 83.1(3) . . ?
N19 O29 Ce2 96.3(4) . . ?
N20 O32 Ce2 96.2(5) . . ?
N14 O17 Ce1 95.7(5) . . ?
N13 O15 Ce1 97.9(4) . . ?
N13 O14 Ce1 97.7(4) . . ?
N11 O8 Ce1 97.5(4) . . ?
N9 O3 Ce1 97.0(4) . . ?
N18 O27 Ce2 97.1(5) . . ?
N19 O30 Ce2 97.6(5) . . ?
N18 O26 Ce2 96.7(4) . . ?
N15 O36 Ce2 96.0(4) . . ?
N14 O18 Ce1 97.4(4) . . ?
O32 N20 Ce2 58.0(4) . . ?
O32 N20 O33 115.4(7) . . ?
O31 N20 Ce2 171.5(5) . . ?
O31 N20 O32 123.5(8) . . ?
O31 N20 O33 121.1(7) . . ?
O33 N20 Ce2 58.0(4) . . ?
N15 O35 Ce2 97.4(5) . . ?
N10 O6 Ce1 97.2(5) . . ?
N12 O12 Ce1 95.9(4) . . ?
N17 O24 Ce2 97.1(5) . . ?
O27 N18 Ce2 57.4(4) . . ?
O27 N18 O26 115.0(7) . . ?
O26 N18 Ce2 57.8(4) . . ?
O25 N18 Ce2 173.8(6) . . ?
O25 N18 O27 122.9(7) . . ?
O25 N18 O26 122.1(7) . . ?
N12 O11 Ce1 97.0(5) . . ?
N20 O33 Ce2 95.8(4) . . ?
N16 O21 Ce2 96.4(5) . . ?
N9 O2 Ce1 97.3(5) . . ?
C15 N3 Cu1 114.2(5) . . ?
C11 N3 Cu1 127.0(6) . . ?
C11 N3 C15 118.7(7) . . ?
O29 N19 Ce2 58.2(4) . . ?
O30 N19 Ce2 57.2(4) . . ?
O30 N19 O29 115.4(6) . . ?
O28 N19 Ce2 178.1(6) . . ?
O28 N19 O29 122.6(7) . . ?
O28 N19 O30 121.9(7) . . ?
N16 O20 Ce2 95.9(5) . . ?
N11 O9 Ce1 96.7(4) . . ?
O17 N14 Ce1 59.1(4) . . ?
O17 N14 O18 116.5(7) . . ?
O18 N14 Ce1 57.4(4) . . ?
O16 N14 Ce1 179.3(6) . . ?
O16 N14 O17 121.2(7) . . ?
O16 N14 O18 122.3(7) . . ?
O12 N12 Ce1 58.4(4) . . ?
O12 N12 O11 115.3(6) . . ?
O11 N12 Ce1 57.3(4) . . ?
O10 N12 Ce1 173.7(6) . . ?
O10 N12 O12 123.4(7) . . ?
O10 N12 O11 121.3(8) . . ?
N10 O5 Ce1 97.6(5) . . ?
N17 O23 Ce2 95.0(4) . . ?
C25 N5 Cu2 114.2(6) . . ?
C25 N5 C21 120.3(8) . . ?
C21 N5 Cu2 125.0(6) . . ?
O15 N13 Ce1 56.5(4) . . ?
O14 N13 Ce1 57.1(4) . . ?
O14 N13 O15 113.7(6) . . ?
O13 N13 Ce1 179.1(6) . . ?
O13 N13 O15 123.3(7) . . ?
O13 N13 O14 123.0(7) . . ?
C26 N6 Cu2 113.9(5) . . ?
C30 N6 Cu2 128.2(6) . . ?
C30 N6 C26 117.9(7) . . ?
C35 N7 Cu2 113.2(5) . . ?
C31 N7 Cu2 126.3(6) . . ?
C31 N7 C35 119.3(7) . . ?
O21 N16 Ce2 57.8(4) . . ?
O21 N16 O20 115.8(7) . . ?
O20 N16 Ce2 58.2(4) . . ?
O19 N16 Ce2 176.2(6) . . ?
O19 N16 O21 121.4(8) . . ?
O19 N16 O20 122.8(8) . . ?
O8 N11 Ce1 56.9(4) . . ?
O9 N11 Ce1 57.6(4) . . ?
O9 N11 O8 114.3(6) . . ?
O7 N11 Ce1 173.5(6) . . ?
O7 N11 O8 122.8(7) . . ?
O7 N11 O9 122.8(7) . . ?
O3 N9 Ce1 57.1(4) . . ?
O1 N9 Ce1 174.0(6) . . ?
O1 N9 O3 121.5(8) . . ?
O1 N9 O2 124.3(8) . . ?
O2 N9 Ce1 57.5(4) . . ?
O2 N9 O3 114.2(6) . . ?
C16 N4 Cu1 114.7(6) . . ?
C16 N4 C20 119.5(7) . . ?
C20 N4 Cu1 125.8(6) . . ?
O36 N15 Ce2 58.6(4) . . ?
O35 N15 Ce2 57.5(4) . . ?
O35 N15 O36 116.0(7) . . ?
O34 N15 Ce2 176.8(6) . . ?
O34 N15 O36 121.4(7) . . ?
O34 N15 O35 122.6(8) . . ?
N6 C26 C25 114.0(7) . . ?
N6 C26 C27 121.5(8) . . ?
C27 C26 C25 124.5(7) . . ?
O22 N17 Ce2 175.2(6) . . ?
O22 N17 O24 122.0(7) . . ?
O22 N17 O23 121.8(7) . . ?
O24 N17 Ce2 57.5(4) . . ?
O24 N17 O23 116.2(7) . . ?
O23 N17 Ce2 58.9(4) . . ?
C5 N2 Cu1 112.5(5) . . ?
C1 N2 Cu1 126.8(6) . . ?
C1 N2 C5 120.0(7) . . ?
C36 N8 Cu2 113.6(6) . . ?
C36 N8 C40 117.5(8) . . ?
C40 N8 Cu2 128.1(6) . . ?
N7 C35 C34 121.9(8) . . ?
N7 C35 C36 115.2(7) . . ?
C34 C35 C36 122.9(7) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 C35 117.8(8) . . ?
C33 C34 H34 121.1 . . ?
C36 C37 H37 120.8 . . ?
C38 C37 H37 120.8 . . ?
C38 C37 C36 118.4(8) . . ?
N4 C16 C17 121.3(8) . . ?
N4 C16 C15 115.4(7) . . ?
C17 C16 C15 123.3(7) . . ?
O6 N10 Ce1 56.7(4) . . ?
O5 N10 Ce1 56.9(4) . . ?
O5 N10 O6 113.5(7) . . ?
O4 N10 Ce1 178.9(6) . . ?
O4 N10 O6 123.8(9) . . ?
O4 N10 O5 122.7(10) . . ?
N5 C25 C26 115.0(7) . . ?
N5 C25 C24 119.8(8) . . ?
C24 C25 C26 125.2(8) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.8(8) . . ?
C18 C17 H17 120.6 . . ?
C10 N1 Cu1 126.4(5) . . ?
C10 N1 C6 119.7(7) . . ?
C6 N1 Cu1 112.8(6) . . ?
N3 C15 C16 112.7(7) . . ?
C14 C15 N3 121.3(8) . . ?
C14 C15 C16 125.9(8) . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C13 C14 H14 120.1 . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.4(8) . . ?
C28 C27 H27 120.3 . . ?
C8 C7 H7 120.9 . . ?
C8 C7 C6 118.2(9) . . ?
C6 C7 H7 120.9 . . ?
N8 C36 C35 113.9(7) . . ?
N8 C36 C37 121.4(8) . . ?
C37 C36 C35 124.6(7) . . ?
N1 C10 H10 118.7 . . ?
N1 C10 C9 122.6(8) . . ?
C9 C10 H10 118.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(9) . . ?
C9 C8 H8 119.9 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.1(8) . . ?
C29 C28 H28 120.4 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.7(8) . . ?
C12 C13 H13 120.2 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C2 C1 118.7(9) . . ?
C24 C23 H23 120.2 . . ?
C24 C23 C22 119.6(9) . . ?
C22 C23 H23 120.2 . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C38 C39 C40 117.7(9) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(9) . . ?
C20 C19 H19 120.1 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(8) . . ?
C19 C18 H18 120.4 . . ?
C34 C33 H33 120.1 . . ?
C32 C33 C34 119.7(8) . . ?
C32 C33 H33 120.1 . . ?
N8 C40 C39 124.1(9) . . ?
N8 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(8) . . ?
C3 C4 H4 120.7 . . ?
N2 C5 C4 120.8(8) . . ?
N2 C5 C6 115.1(7) . . ?
C4 C5 C6 124.0(8) . . ?
C13 C12 H12 120.7 . . ?
C13 C12 C11 118.5(8) . . ?
C11 C12 H12 120.7 . . ?
N2 C1 C2 121.8(8) . . ?
N2 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N1 C6 C7 121.3(8) . . ?
N1 C6 C5 115.4(7) . . ?
C7 C6 C5 123.2(8) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.4(9) . . ?
C23 C24 H24 119.8 . . ?
C23 C22 H22 120.6 . . ?
C23 C22 C21 118.9(9) . . ?
C21 C22 H22 120.6 . . ?
N5 C21 C22 121.1(9) . . ?
N5 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N7 C31 H31 118.6 . . ?
N7 C31 C32 122.7(8) . . ?
C32 C31 H31 118.6 . . ?
N4 C20 C19 121.3(8) . . ?
N4 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C2 C3 C4 120.1(9) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(9) . . ?
C39 C38 H38 119.6 . . ?
C33 C32 H32 120.8 . . ?
C31 C32 C33 118.4(8) . . ?
C31 C32 H32 120.8 . . ?
C28 C29 H29 121.0 . . ?
C30 C29 C28 117.9(8) . . ?
C30 C29 H29 121.0 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(8) . . ?
C8 C9 H9 121.1 . . ?
N3 C11 C12 122.0(8) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
N6 C30 C29 124.1(8) . . ?
N6 C30 H30 118.0 . . ?
C29 C30 H30 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ce1 O17 N14 O18 1.0(7) . . . . ?
Ce1 O17 N14 O16 -179.3(7) . . . . ?
Ce1 O15 N13 O14 -0.7(6) . . . . ?
Ce1 O15 N13 O13 178.9(6) . . . . ?
Ce1 O14 N13 O15 0.7(6) . . . . ?
Ce1 O14 N13 O13 -178.9(6) . . . . ?
Ce1 O8 N11 O9 5.7(7) . . . . ?
Ce1 O8 N11 O7 -172.3(7) . . . . ?
Ce1 O3 N9 O1 -173.1(6) . . . . ?
Ce1 O3 N9 O2 7.1(7) . . . . ?
Ce1 O18 N14 O17 -1.0(7) . . . . ?
Ce1 O18 N14 O16 179.3(7) . . . . ?
Ce1 O6 N10 O5 3.7(7) . . . . ?
Ce1 O6 N10 O4 -178.8(7) . . . . ?
Ce1 O12 N12 O11 7.2(7) . . . . ?
Ce1 O12 N12 O10 -172.8(7) . . . . ?
Ce1 O11 N12 O12 -7.2(7) . . . . ?
Ce1 O11 N12 O10 172.7(7) . . . . ?
Ce1 O2 N9 O3 -7.1(7) . . . . ?
Ce1 O2 N9 O1 173.1(7) . . . . ?
Ce1 O9 N11 O8 -5.6(7) . . . . ?
Ce1 O9 N11 O7 172.4(7) . . . . ?
Ce1 O5 N10 O6 -3.7(7) . . . . ?
Ce1 O5 N10 O4 178.8(7) . . . . ?
Ce2 O29 N19 O30 -0.2(7) . . . . ?
Ce2 O29 N19 O28 -178.0(7) . . . . ?
Ce2 O32 N20 O31 -170.0(7) . . . . ?
Ce2 O32 N20 O33 8.8(7) . . . . ?
Ce2 O27 N18 O26 -5.3(7) . . . . ?
Ce2 O27 N18 O25 172.6(8) . . . . ?
Ce2 O30 N19 O29 0.2(7) . . . . ?
Ce2 O30 N19 O28 178.0(7) . . . . ?
Ce2 O26 N18 O27 5.3(7) . . . . ?
Ce2 O26 N18 O25 -172.7(8) . . . . ?
Ce2 O36 N15 O35 -4.4(7) . . . . ?
Ce2 O36 N15 O34 176.2(7) . . . . ?
Ce2 O35 N15 O36 4.4(7) . . . . ?
Ce2 O35 N15 O34 -176.2(7) . . . . ?
Ce2 O24 N17 O22 -174.4(6) . . . . ?
Ce2 O24 N17 O23 5.3(7) . . . . ?
Ce2 O21 N16 O20 4.6(7) . . . . ?
Ce2 O21 N16 O19 -175.6(7) . . . . ?
Ce2 O20 N16 O21 -4.6(7) . . . . ?
Ce2 O20 N16 O19 175.7(7) . . . . ?
Ce2 O23 N17 O22 174.4(6) . . . . ?
Ce2 O23 N17 O24 -5.2(7) . . . . ?
Cu2 N5 C25 C26 5.6(9) . . . . ?
Cu2 N5 C25 C24 -173.7(6) . . . . ?
Cu2 N5 C21 C22 173.6(6) . . . . ?
Cu2 N6 C26 C25 1.5(8) . . . . ?
Cu2 N6 C26 C27 -178.6(6) . . . . ?
Cu2 N6 C30 C29 177.8(6) . . . . ?
Cu2 N7 C35 C34 -171.4(6) . . . . ?
Cu2 N7 C35 C36 7.9(8) . . . . ?
Cu2 N7 C31 C32 168.8(6) . . . . ?
Cu2 N8 C36 C35 11.3(8) . . . . ?
Cu2 N8 C36 C37 -171.9(6) . . . . ?
Cu2 N8 C40 C39 172.2(6) . . . . ?
Cu1 N3 C15 C16 3.6(8) . . . . ?
Cu1 N3 C15 C14 -179.0(6) . . . . ?
Cu1 N3 C11 C12 178.4(6) . . . . ?
Cu1 N4 C16 C17 -178.3(6) . . . . ?
Cu1 N4 C16 C15 -0.3(8) . . . . ?
Cu1 N4 C20 C19 177.5(6) . . . . ?
Cu1 N2 C5 C4 172.3(6) . . . . ?
Cu1 N2 C5 C6 -10.2(8) . . . . ?
Cu1 N2 C1 C2 -172.5(6) . . . . ?
Cu1 N1 C10 C9 -167.7(6) . . . . ?
Cu1 N1 C6 C7 168.6(6) . . . . ?
Cu1 N1 C6 C5 -7.9(8) . . . . ?
O32 N20 O33 Ce2 -8.8(7) . . . . ?
O31 N20 O33 Ce2 170.0(6) . . . . ?
N3 C15 C14 C13 0.1(13) . . . . ?
N5 C25 C24 C23 0.3(13) . . . . ?
N6 C26 C25 N5 -4.8(10) . . . . ?
N6 C26 C25 C24 174.5(8) . . . . ?
N6 C26 C27 C28 -0.2(12) . . . . ?
N7 C35 C34 C33 3.2(12) . . . . ?
N7 C35 C36 N8 -12.8(10) . . . . ?
N7 C35 C36 C37 170.5(8) . . . . ?
N7 C31 C32 C33 -1.3(13) . . . . ?
N4 C16 C17 C18 0.9(12) . . . . ?
N4 C16 C15 N3 -2.2(10) . . . . ?
N4 C16 C15 C14 -179.4(8) . . . . ?
C26 N6 C30 C29 0.3(12) . . . . ?
C26 C25 C24 C23 -178.9(8) . . . . ?
C26 C27 C28 C29 1.6(12) . . . . ?
N2 C5 C6 N1 12.2(10) . . . . ?
N2 C5 C6 C7 -164.3(8) . . . . ?
C35 N7 C31 C32 1.7(12) . . . . ?
C35 C34 C33 C32 -2.7(12) . . . . ?
C34 C35 C36 N8 166.5(7) . . . . ?
C34 C35 C36 C37 -10.2(12) . . . . ?
C34 C33 C32 C31 1.8(13) . . . . ?
C16 N4 C20 C19 -2.5(12) . . . . ?
C16 C17 C18 C19 -2.8(13) . . . . ?
C16 C15 C14 C13 177.1(8) . . . . ?
C25 N5 C21 C22 2.0(12) . . . . ?
C25 C26 C27 C28 179.7(8) . . . . ?
C17 C16 C15 N3 175.8(7) . . . . ?
C17 C16 C15 C14 -1.5(13) . . . . ?
N1 C10 C9 C8 -0.1(13) . . . . ?
C15 N3 C11 C12 -1.9(12) . . . . ?
C15 C16 C17 C18 -176.9(8) . . . . ?
C15 C14 C13 C12 -0.8(14) . . . . ?
C14 C13 C12 C11 0.1(14) . . . . ?
C27 C26 C25 N5 175.4(7) . . . . ?
C27 C26 C25 C24 -5.4(13) . . . . ?
C27 C28 C29 C30 -2.0(12) . . . . ?
C7 C8 C9 C10 2.2(13) . . . . ?
C36 N8 C40 C39 2.8(12) . . . . ?
C36 C35 C34 C33 -176.0(7) . . . . ?
C36 C37 C38 C39 2.3(14) . . . . ?
C10 N1 C6 C7 0.3(12) . . . . ?
C10 N1 C6 C5 -176.2(7) . . . . ?
C8 C7 C6 N1 1.7(13) . . . . ?
C8 C7 C6 C5 178.0(8) . . . . ?
C28 C29 C30 N6 1.1(13) . . . . ?
C13 C12 C11 N3 1.3(13) . . . . ?
C23 C22 C21 N5 -1.9(13) . . . . ?
C18 C19 C20 N4 0.6(13) . . . . ?
C40 N8 C36 C35 -177.8(7) . . . . ?
C40 N8 C36 C37 -1.0(11) . . . . ?
C40 C39 C38 C37 -0.7(14) . . . . ?
C4 C5 C6 N1 -170.3(8) . . . . ?
C4 C5 C6 C7 13.1(13) . . . . ?
C5 N2 C1 C2 -2.2(12) . . . . ?
C5 C4 C3 C2 -0.7(14) . . . . ?
C1 N2 C5 C4 0.7(12) . . . . ?
C1 N2 C5 C6 178.3(7) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C6 N1 C10 C9 -1.1(12) . . . . ?
C6 C7 C8 C9 -2.9(13) . . . . ?
C24 C23 C22 C21 1.0(14) . . . . ?
C22 C23 C24 C25 -0.2(15) . . . . ?
C21 N5 C25 C26 178.1(7) . . . . ?
C21 N5 C25 C24 -1.2(12) . . . . ?
C31 N7 C35 C34 -2.7(11) . . . . ?
C31 N7 C35 C36 176.6(7) . . . . ?
C20 N4 C16 C17 1.8(11) . . . . ?
C20 N4 C16 C15 179.8(7) . . . . ?
C20 C19 C18 C17 2.1(13) . . . . ?
C3 C2 C1 N2 2.2(13) . . . . ?
C3 C4 C5 N2 0.7(12) . . . . ?
C3 C4 C5 C6 -176.6(8) . . . . ?
C38 C37 C36 N8 -1.5(13) . . . . ?
C38 C37 C36 C35 175.0(8) . . . . ?
C38 C39 C40 N8 -2.0(13) . . . . ?
C11 N3 C15 C16 -176.1(7) . . . . ?
C11 N3 C15 C14 1.3(12) . . . . ?
C30 N6 C26 C25 179.4(7) . . . . ?
C30 N6 C26 C27 -0.7(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9899(5)
2 0.0101(5)

