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

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

data_CuZrMOF
_database_code_depnum_ccdc_archive 'CCDC 1507758'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H24 Cu4 I4 N4 O16 Zr3'
_chemical_formula_weight         1659.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.5411(5)
_cell_length_b                   17.5411(5)
_cell_length_c                   34.6975(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10676.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    240.0(1)
_cell_measurement_reflns_used    4614
_cell_measurement_theta_min      5.6840
_cell_measurement_theta_max      69.5850

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    12.488
_shelx_estimated_absorpt_T_min   0.161
_shelx_estimated_absorpt_T_max   0.189
_exptl_absorpt_correction_T_min  0.77470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            8666
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         4.382
_diffrn_reflns_theta_max         70.063
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2805
_reflns_number_gt                2483
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+10.6019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2805
_refine_ls_number_parameters     86
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.13152(2) 0.5000 0.20625(2) 0.07546(17) Uani 1 2 d S T P . .
Zr1 Zr 0.5000 0.5000 0.42941(2) 0.03527(17) Uani 1 8 d S T P . .
Zr2 Zr 0.64249(3) 0.5000 0.5000 0.04203(15) Uani 1 4 d S T P . .
Cu1 Cu 0.07503(4) 0.5000 0.27671(2) 0.0678(3) Uani 1 2 d S T P . .
O1 O 0.30039(19) 0.5000 0.44101(9) 0.0646(10) Uani 1 2 d S T P . .
O2 O 0.39287(17) 0.5000 0.39645(8) 0.0481(7) Uani 1 2 d S T P . .
O3 O 0.5714(2) 0.4286(2) 0.46550(11) 0.0796(13) Uani 1 2 d S T P . .
H3O H 0.5982 0.4018 0.4517 0.096 Uiso 1 2 calc R U P . .
O4 O 0.7246(2) 0.4061(3) 0.5000 0.0794(12) Uani 1 2 d S T P . .
H4O H 0.7679 0.4238 0.5000 0.095 Uiso 1 2 d R U P . .
N1 N 0.1572(3) 0.5000 0.31774(13) 0.0766(15) Uani 1 2 d S T P . .
C1 C 0.2311(3) 0.5000 0.30932(15) 0.0823(19) Uani 1 2 d S T P . .
H1 H 0.2461 0.5000 0.2830 0.099 Uiso 1 2 calc R U P . .
C2 C 0.2869(3) 0.5000 0.33757(15) 0.0798(19) Uani 1 2 d S T P . .
H2 H 0.3394 0.5000 0.3308 0.096 Uiso 1 2 calc R U P . .
C3 C 0.2650(3) 0.5000 0.37544(13) 0.0566(12) Uani 1 2 d S T P . .
C4 C 0.1901(4) 0.5000 0.38379(15) 0.098(3) Uani 1 2 d S T P . .
H4 H 0.1733 0.5000 0.4098 0.117 Uiso 1 2 calc R U P . .
C5 C 0.1380(4) 0.5000 0.35381(19) 0.114(4) Uani 1 2 d S T P . .
H5 H 0.0853 0.5000 0.3600 0.137 Uiso 1 2 calc R U P . .
C6 C 0.3249(3) 0.5000 0.40693(13) 0.0561(11) Uani 1 2 d S T 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
I1 Cu1 2.6379(8) . ?
I1 Cu1 2.7211(5) 26_455 ?
Zr1 O3 2.168(4) . ?
Zr1 O2 2.200(3) . ?
Zr1 Zr2 3.4996(5) . ?
Zr2 O3 2.135(2) . ?
Zr2 O4 2.188(4) . ?
Zr2 O1 2.279(3) 17_666 ?
Zr2 Zr2 3.5348(7) 18_566 ?
Cu1 N1 2.026(4) . ?
Cu1 Cu1 2.6265(12) 26_455 ?
Cu1 Cu1 2.6324(16) 3_565 ?
Cu1 I1 2.7211(5) 26_455 ?
O1 C6 1.258(6) . ?
O2 C6 1.247(6) . ?
O3 H3O 0.8200 . ?
O4 H4O 0.8211 . ?
N1 C5 1.296(9) . ?
N1 C1 1.329(8) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.346(8) . ?
C3 C6 1.515(6) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 H5 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
Cu1 I1 Cu1 58.67(2) . 26_455 ?
Cu1 I1 Cu1 58.67(2) . 28 ?
Cu1 I1 Cu1 57.85(3) 26_455 28 ?
O3 Zr1 O3 70.52(13) . 2_655 ?
O3 Zr1 O3 70.51(13) . 4_565 ?
O3 Zr1 O3 109.4(3) 2_655 4_565 ?
O3 Zr1 O3 109.4(3) . 3_665 ?
O3 Zr1 O3 70.51(13) 2_655 3_665 ?
O3 Zr1 O3 70.51(13) 4_565 3_665 ?
O3 Zr1 O2 142.50(10) . . ?
O3 Zr1 O2 142.50(10) 2_655 . ?
O3 Zr1 O2 78.88(12) 4_565 . ?
O3 Zr1 O2 78.88(12) 3_665 . ?
O3 Zr1 O2 78.88(12) . 2_655 ?
O3 Zr1 O2 142.50(3) 2_655 2_655 ?
O3 Zr1 O2 78.88(12) 4_565 2_655 ?
O3 Zr1 O2 142.50(3) 3_665 2_655 ?
O2 Zr1 O2 74.32(8) . 2_655 ?
O3 Zr1 O2 142.50(3) . 4_565 ?
O3 Zr1 O2 78.88(12) 2_655 4_565 ?
O3 Zr1 O2 142.50(3) 4_565 4_565 ?
O3 Zr1 O2 78.88(12) 3_665 4_565 ?
O2 Zr1 O2 74.32(8) . 4_565 ?
O2 Zr1 O2 117.35(16) 2_655 4_565 ?
O3 Zr1 O2 78.88(12) . 3_665 ?
O3 Zr1 O2 78.88(12) 2_655 3_665 ?
O3 Zr1 O2 142.50(3) 4_565 3_665 ?
O3 Zr1 O2 142.50(3) 3_665 3_665 ?
O2 Zr1 O2 117.36(16) . 3_665 ?
O2 Zr1 O2 74.32(8) 2_655 3_665 ?
O2 Zr1 O2 74.32(8) 4_565 3_665 ?
O3 Zr1 Zr2 35.26(6) . . ?
O3 Zr1 Zr2 35.26(6) 2_655 . ?
O3 Zr1 Zr2 90.46(12) 4_565 . ?
O3 Zr1 Zr2 90.46(12) 3_665 . ?
O2 Zr1 Zr2 166.90(8) . . ?
O2 Zr1 Zr2 111.34(5) 2_655 . ?
O2 Zr1 Zr2 111.34(5) 4_565 . ?
O2 Zr1 Zr2 75.74(8) 3_665 . ?
O3 Zr1 Zr2 90.46(12) . 2_655 ?
O3 Zr1 Zr2 35.26(6) 2_655 2_655 ?
O3 Zr1 Zr2 90.46(12) 4_565 2_655 ?
O3 Zr1 Zr2 35.26(6) 3_665 2_655 ?
O2 Zr1 Zr2 111.34(5) . 2_655 ?
O2 Zr1 Zr2 166.90(8) 2_655 2_655 ?
O2 Zr1 Zr2 75.74(8) 4_565 2_655 ?
O2 Zr1 Zr2 111.34(5) 3_665 2_655 ?
Zr2 Zr1 Zr2 60.666(10) . 2_655 ?
O3 Zr1 Zr2 35.26(6) . 18_566 ?
O3 Zr1 Zr2 90.46(12) 2_655 18_566 ?
O3 Zr1 Zr2 35.26(6) 4_565 18_566 ?
O3 Zr1 Zr2 90.46(12) 3_665 18_566 ?
O2 Zr1 Zr2 111.34(5) . 18_566 ?
O2 Zr1 Zr2 75.74(8) 2_655 18_566 ?
O2 Zr1 Zr2 166.90(8) 4_565 18_566 ?
O2 Zr1 Zr2 111.34(5) 3_665 18_566 ?
Zr2 Zr1 Zr2 60.666(10) . 18_566 ?
Zr2 Zr1 Zr2 91.158(17) 2_655 18_566 ?
O3 Zr1 Zr2 90.46(12) . 17_666 ?
O3 Zr1 Zr2 90.46(12) 2_655 17_666 ?
O3 Zr1 Zr2 35.26(6) 4_565 17_666 ?
O3 Zr1 Zr2 35.26(6) 3_665 17_666 ?
O2 Zr1 Zr2 75.74(8) . 17_666 ?
O2 Zr1 Zr2 111.34(5) 2_655 17_666 ?
O2 Zr1 Zr2 111.34(5) 4_565 17_666 ?
O2 Zr1 Zr2 166.90(8) 3_665 17_666 ?
Zr2 Zr1 Zr2 91.158(17) . 17_666 ?
Zr2 Zr1 Zr2 60.667(10) 2_655 17_666 ?
Zr2 Zr1 Zr2 60.667(10) 18_566 17_666 ?
O3 Zr2 O3 71.8(2) 20_656 19_556 ?
O3 Zr2 O3 68.22(16) 20_656 2_655 ?
O3 Zr2 O3 108.5(3) 19_556 2_655 ?
O3 Zr2 O3 108.5(3) 20_656 . ?
O3 Zr2 O3 68.22(16) 19_556 . ?
O3 Zr2 O3 71.8(2) 2_655 . ?
O3 Zr2 O4 145.71(8) 20_656 . ?
O3 Zr2 O4 86.75(18) 19_556 . ?
O3 Zr2 O4 145.71(8) 2_655 . ?
O3 Zr2 O4 86.75(18) . . ?
O3 Zr2 O4 86.75(18) 20_656 5_566 ?
O3 Zr2 O4 145.71(8) 19_556 5_566 ?
O3 Zr2 O4 86.75(18) 2_655 5_566 ?
O3 Zr2 O4 145.71(8) . 5_566 ?
O4 Zr2 O4 97.7(3) . 5_566 ?
O3 Zr2 O1 75.72(12) 20_656 17_666 ?
O3 Zr2 O1 75.72(12) 19_556 17_666 ?
O3 Zr2 O1 139.52(9) 2_655 17_666 ?
O3 Zr2 O1 139.53(9) . 17_666 ?
O4 Zr2 O1 73.18(7) . 17_666 ?
O4 Zr2 O1 73.18(7) 5_566 17_666 ?
O3 Zr2 O1 139.52(9) 20_656 3_665 ?
O3 Zr2 O1 139.52(9) 19_556 3_665 ?
O3 Zr2 O1 75.72(12) 2_655 3_665 ?
O3 Zr2 O1 75.72(12) . 3_665 ?
O4 Zr2 O1 73.18(7) . 3_665 ?
O4 Zr2 O1 73.18(7) 5_566 3_665 ?
O1 Zr2 O1 127.84(17) 17_666 3_665 ?
O3 Zr2 Zr1 88.57(12) 20_656 . ?
O3 Zr2 Zr1 88.57(12) 19_556 . ?
O3 Zr2 Zr1 35.90(11) 2_655 . ?
O3 Zr2 Zr1 35.90(11) . . ?
O4 Zr2 Zr1 118.04(8) . . ?
O4 Zr2 Zr1 118.04(8) 5_566 . ?
O1 Zr2 Zr1 160.50(9) 17_666 . ?
O1 Zr2 Zr1 71.66(9) 3_665 . ?
O3 Zr2 Zr1 35.90(11) 20_656 17_666 ?
O3 Zr2 Zr1 35.90(11) 19_556 17_666 ?
O3 Zr2 Zr1 88.57(12) 2_655 17_666 ?
O3 Zr2 Zr1 88.57(12) . 17_666 ?
O4 Zr2 Zr1 118.04(8) . 17_666 ?
O4 Zr2 Zr1 118.04(8) 5_566 17_666 ?
O1 Zr2 Zr1 71.66(9) 17_666 17_666 ?
O1 Zr2 Zr1 160.50(9) 3_665 17_666 ?
Zr1 Zr2 Zr1 88.842(17) . 17_666 ?
O3 Zr2 Zr2 90.07(14) 20_656 18_566 ?
O3 Zr2 Zr2 34.11(8) 19_556 18_566 ?
O3 Zr2 Zr2 90.07(14) 2_655 18_566 ?
O3 Zr2 Zr2 34.11(8) . 18_566 ?
O4 Zr2 Zr2 86.16(14) . 18_566 ?
O4 Zr2 Zr2 176.16(14) 5_566 18_566 ?
O1 Zr2 Zr2 108.11(6) 17_666 18_566 ?
O1 Zr2 Zr2 108.11(6) 3_665 18_566 ?
Zr1 Zr2 Zr2 59.667(5) . 18_566 ?
Zr1 Zr2 Zr2 59.667(5) 17_666 18_566 ?
O3 Zr2 Zr2 34.11(8) 20_656 2_655 ?
O3 Zr2 Zr2 90.07(14) 19_556 2_655 ?
O3 Zr2 Zr2 34.11(8) 2_655 2_655 ?
O3 Zr2 Zr2 90.07(14) . 2_655 ?
O4 Zr2 Zr2 176.16(14) . 2_655 ?
O4 Zr2 Zr2 86.16(14) 5_566 2_655 ?
O1 Zr2 Zr2 108.11(6) 17_666 2_655 ?
O1 Zr2 Zr2 108.11(6) 3_665 2_655 ?
Zr1 Zr2 Zr2 59.667(5) . 2_655 ?
Zr1 Zr2 Zr2 59.667(5) 17_666 2_655 ?
Zr2 Zr2 Zr2 90.0 18_566 2_655 ?
N1 Cu1 Cu1 148.47(4) . 26_455 ?
N1 Cu1 Cu1 148.47(4) . 28 ?
Cu1 Cu1 Cu1 60.15(3) 26_455 28 ?
N1 Cu1 Cu1 135.35(15) . 3_565 ?
Cu1 Cu1 Cu1 59.925(17) 26_455 3_565 ?
Cu1 Cu1 Cu1 59.925(17) 28 3_565 ?
N1 Cu1 I1 112.60(15) . . ?
Cu1 Cu1 I1 62.25(3) 26_455 . ?
Cu1 Cu1 I1 62.25(3) 28 . ?
Cu1 Cu1 I1 112.058(18) 3_565 . ?
N1 Cu1 I1 101.03(8) . 26_455 ?
Cu1 Cu1 I1 59.08(2) 26_455 26_455 ?
Cu1 Cu1 I1 109.624(15) 28 26_455 ?
Cu1 Cu1 I1 61.073(15) 3_565 26_455 ?
I1 Cu1 I1 112.529(17) . 26_455 ?
N1 Cu1 I1 101.03(8) . 28 ?
Cu1 Cu1 I1 109.624(15) 26_455 28 ?
Cu1 Cu1 I1 59.08(2) 28 28 ?
Cu1 Cu1 I1 61.073(15) 3_565 28 ?
I1 Cu1 I1 112.529(17) . 28 ?
I1 Cu1 I1 115.95(3) 26_455 28 ?
C6 O1 Zr2 134.0(3) . 17_666 ?
C6 O2 Zr1 131.7(3) . . ?
Zr2 O3 Zr2 111.77(16) . 18_566 ?
Zr2 O3 Zr1 108.83(16) . . ?
Zr2 O3 Zr1 108.83(16) 18_566 . ?
Zr2 O3 H3O 109.1 . . ?
Zr2 O3 H3O 109.1 18_566 . ?
Zr1 O3 H3O 109.1 . . ?
Zr2 O4 H4O 108.9 . . ?
C5 N1 C1 117.7(5) . . ?
C5 N1 Cu1 119.7(4) . . ?
C1 N1 Cu1 122.6(4) . . ?
N1 C1 C2 122.3(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 C6 121.4(4) . . ?
C2 C3 C6 119.9(4) . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.7(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O2 C6 O1 126.9(4) . . ?
O2 C6 C3 116.9(4) . . ?
O1 C6 C3 116.2(4) . . ?

_refine_diff_density_max         0.965
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.078




