# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_CLMOP-1c
_database_code_depnum_ccdc_archive 'CCDC 1520037'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CLMOP-1c
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C149.60 H188 Cl6 N8 O47.40 Zr12'
_chemical_formula_weight         4164.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0025 0.0014 '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 0.0050 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0091 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1327 0.1378 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.2039 3.4401 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 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-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   26.221(4)
_cell_length_b                   26.221(4)
_cell_length_c                   60.059(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     35760(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    134(2)
_cell_measurement_reflns_used    301451
_cell_measurement_theta_min      1.044
_cell_measurement_theta_max      24.996

_exptl_crystal_description       cubic
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             12617
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.715
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_process_details   HKL2000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      134(2)
_diffrn_radiation_wavelength     0.660
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Bending magnet'
_diffrn_measurement_device_type  'Rayonix Ms225-HS'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49471
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_av_R_equivalents  0.1121
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.044
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        23.328
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9345
_reflns_number_gt                4118
_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       MxDC
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Bruker SHELXTL-XS'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9345
_refine_ls_number_parameters     270
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2949
_refine_ls_wR_factor_gt          0.2562
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_restrained_S_all      0.874
_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
Cl2 Cl 0.10862(17) 0.6667 0.1667 0.1463(14) Uani 1 2 d S T P . .
Zr1 Zr 0.70922(2) 0.29078(2) -0.04378(2) 0.0780(3) Uani 1 2 d S T P . .
Zr2 Zr 0.98869(3) 0.55811(3) 0.10816(2) 0.0871(3) Uani 1 1 d . . . . .
Zr3 Zr 0.95180(4) 0.47590(2) 0.15428(2) 0.0894(4) Uani 1 2 d S T P . .
O4C O 0.6667 0.3333 -0.03151(14) 0.078(3) Uani 1 6 d S T P . .
Cl1 Cl 0.8245(3) 0.41224(14) 0.89976(8) 0.196(2) Uani 1 2 d S T P . .
O5C O 0.7448(2) 0.37241(12) -0.06103(8) 0.0742(16) Uani 1 2 d S T P . .
H5C H 0.7705 0.3853 -0.0735 0.089 Uiso 1 2 calc R U P . .
O1C O 0.9440(3) 0.47198(13) 0.11963(9) 0.0839(18) Uani 1 2 d S T P . .
O3C O 1.0432(3) 0.52158(14) 0.10076(9) 0.0883(18) Uani 1 2 d S T P . .
H3C H 1.0825 0.5413 0.0954 0.106 Uiso 1 2 calc R U P . .
O4 O 0.7702(2) 0.3418(2) -0.01744(7) 0.0934(14) Uani 1 1 d . . . . .
O2C O 1.0083(2) 0.5628(2) 0.14247(7) 0.0884(14) Uani 1 1 d . . . . .
H2C H 1.0361 0.5962 0.1507 0.106 Uiso 1 1 calc R U . . .
C8 C 0.7843(5) 0.3921(2) -0.00881(14) 0.087(3) Uani 1 2 d S T P . .
O3 O 0.9414(2) 0.5136(2) 0.07820(7) 0.0963(15) Uani 1 1 d . . . . .
O1 O 0.8814(2) 0.3848(2) 0.14970(8) 0.1007(16) Uani 1 1 d . . . . .
O2 O 0.9072(2) 0.5521(2) 0.11922(8) 0.0967(14) Uani 1 1 d . . . . .
C9 C 0.8189(5) 0.4094(2) 0.01203(16) 0.101(3) Uani 1 2 d S T P . .
C7 C 0.8691(5) 0.4812(4) 0.04094(13) 0.125(3) Uani 1 1 d . . . . .
C4C C 0.7727(3) 0.2760(3) -0.07246(12) 0.097(2) Uani 1 1 d . . . . .
H4C H 0.7879 0.3023 -0.0847 0.116 Uiso 1 1 calc R U . . .
C1 C 0.8704(4) 0.3481(4) 0.13474(14) 0.105(3) Uani 1 1 d . . . . .
C6C C 0.7625(3) 0.2375(3) -0.0395(2) 0.120(4) Uani 1 2 d S T P . .
H6C H 0.7685 0.2315 -0.0243 0.144 Uiso 1 2 calc R U P . .
C6 C 0.8855(5) 0.4428(2) 0.05064(16) 0.108(4) Uani 1 2 d S T P . .
C3C C 1.0031(4) 0.4764(4) 0.19026(11) 0.104(3) Uani 1 1 d . . . . .
H3C1 H 1.0375 0.4731 0.1893 0.124 Uiso 1 1 calc R U . . .
C2 C 0.8140(4) 0.2933(4) 0.13487(15) 0.118(3) Uani 1 1 d . . . . .
C3 C 0.8021(4) 0.2499(4) 0.11820(16) 0.135(3) Uani 1 1 d . . . . .
C1C C 0.9457(5) 0.5174(5) 0.19177(13) 0.129(3) Uani 1 1 d . . . . .
H1C H 0.9338 0.5462 0.1925 0.155 Uiso 1 1 calc R U . . .
C5 C 0.9253(5) 0.4627(2) 0.07059(16) 0.096(3) Uani 1 2 d S T P . .
C10 C 0.8339(4) 0.4624(4) 0.02159(13) 0.118(3) Uani 1 1 d . . . . .
C7C C 0.9950(6) 0.6528(7) 0.0954(4) 0.221(10) Uani 1 1 d D . . . .
H7C H 0.9594 0.6542 0.0950 0.265 Uiso 1 1 calc R U . . .
C5C C 0.8001(4) 0.2848(4) -0.05193(18) 0.117(3) Uani 1 1 d . . . . .
H5C1 H 0.8371 0.3170 -0.0475 0.140 Uiso 1 1 calc R U . . .
C2C C 0.9089(6) 0.4544(3) 0.19205(19) 0.130(5) Uani 1 2 d S T P . .
H2C1 H 0.8671 0.4335 0.1924 0.156 Uiso 1 2 calc R U P . .
C8C C 1.0765(5) 0.6592(4) 0.1071(2) 0.124(3) Uani 1 1 d D . . . .
H8C H 1.1081 0.6649 0.1165 0.149 Uiso 1 1 calc R U . . .
C4 C 0.7712(4) 0.2807(4) 0.15100(15) 0.128(3) Uani 1 1 d . . . . .
C9C C 1.0335(9) 0.6677(4) 0.1125(2) 0.154(5) Uani 1 1 d . . . . .
H9C H 1.0295 0.6823 0.1265 0.185 Uiso 1 1 calc R U . . .
C10C C 1.0684(7) 0.6405(5) 0.0855(3) 0.149(5) Uani 1 1 d D . . . .
H10C H 1.0944 0.6328 0.0771 0.179 Uiso 1 1 calc R U . . .
C11C C 1.0195(9) 0.6351(6) 0.0786(2) 0.180(7) Uani 1 1 d D . . . .
H11C H 1.0028 0.6212 0.0643 0.216 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O4C 2.068(3) . ?
Zr1 O5C 2.128(3) 3_665 ?
Zr1 O5C 2.128(3) . ?
Zr1 O4 2.170(5) . ?
Zr1 O4 2.170(4) 22_665 ?
Zr1 C6C 2.435(13) . ?
Zr1 C5C 2.513(8) 22_665 ?
Zr1 C5C 2.513(8) . ?
Zr1 C4C 2.555(7) 22_665 ?
Zr1 C4C 2.555(7) . ?
Zr1 Zr1 3.3477(17) 2_655 ?
Zr1 Zr1 3.3477(17) 3_665 ?
Zr2 O1C 2.074(4) . ?
Zr2 O2C 2.112(4) . ?
Zr2 O3C 2.127(4) . ?
Zr2 O2 2.166(5) . ?
Zr2 O3 2.166(5) . ?
Zr2 C8C 2.496(9) . ?
Zr2 C11C 2.501(12) . ?
Zr2 C9C 2.516(10) . ?
Zr2 C10C 2.523(10) . ?
Zr2 C7C 2.525(12) . ?
Zr2 Zr3 3.3419(11) . ?
Zr2 Zr2 3.3439(15) 24 ?
Zr3 O1C 2.088(6) . ?
Zr3 O2C 2.126(5) 24 ?
Zr3 O2C 2.126(5) . ?
Zr3 O1 2.187(5) . ?
Zr3 O1 2.187(5) 24 ?
Zr3 C2C 2.469(11) . ?
Zr3 C1C 2.540(8) . ?
Zr3 C1C 2.540(8) 24 ?
Zr3 C3C 2.542(7) 24 ?
Zr3 C3C 2.542(7) . ?
Zr3 Zr2 3.3419(11) 24 ?
O4C Zr1 2.068(3) 3_665 ?
O4C Zr1 2.068(3) 2_655 ?
O5C Zr1 2.128(3) 2_655 ?
O1C Zr2 2.074(4) 24 ?
O3C Zr2 2.127(4) 24 ?
O4 C8 1.290(6) . ?
C8 O4 1.289(6) 24 ?
C8 C9 1.477(12) . ?
O3 C5 1.268(6) . ?
O1 C1 1.240(10) . ?
O2 C1 1.287(9) 24 ?
C9 C10 1.367(9) 24 ?
C9 C10 1.367(9) . ?
C7 C6 1.405(9) . ?
C7 C10 1.411(11) . ?
C4C C4C 1.277(14) 22_665 ?
C4C C5C 1.387(12) . ?
C1 O2 1.287(9) 24 ?
C1 C2 1.458(11) . ?
C6C C5C 1.359(11) 22_665 ?
C6C C5C 1.359(11) . ?
C6 C7 1.405(9) 24 ?
C6 C5 1.501(14) . ?
C3C C3C 1.321(15) 24 ?
C3C C1C 1.402(12) 24 ?
C2 C4 1.392(11) . ?
C2 C3 1.429(12) . ?
C3 C3 1.363(17) 22_665 ?
C1C C3C 1.402(12) 24 ?
C1C C2C 1.436(12) . ?
C5 O3 1.268(6) 24 ?
C7C C9C 1.352(19) . ?
C7C C11C 1.399(14) . ?
C2C C1C 1.436(12) 24 ?
C8C C9C 1.296(15) . ?
C8C C10C 1.363(12) . ?
C4 C4 1.363(17) 22_665 ?
C10C C11C 1.287(13) . ?

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
O4C Zr1 O5C 73.41(19) . 3_665 ?
O4C Zr1 O5C 73.41(19) . . ?
O5C Zr1 O5C 92.5(3) 3_665 . ?
O4C Zr1 O4 80.7(2) . . ?
O5C Zr1 O4 153.50(18) 3_665 . ?
O5C Zr1 O4 85.29(19) . . ?
O4C Zr1 O4 80.7(2) . 22_665 ?
O5C Zr1 O4 85.29(19) 3_665 22_665 ?
O5C Zr1 O4 153.50(18) . 22_665 ?
O4 Zr1 O4 85.1(3) . 22_665 ?
O4C Zr1 C6C 153.1(4) . . ?
O5C Zr1 C6C 122.7(2) 3_665 . ?
O5C Zr1 C6C 122.7(2) . . ?
O4 Zr1 C6C 79.6(3) . . ?
O4 Zr1 C6C 79.6(3) 22_665 . ?
O4C Zr1 C5C 152.5(2) . 22_665 ?
O5C Zr1 C5C 90.9(3) 3_665 22_665 ?
O5C Zr1 C5C 130.9(2) . 22_665 ?
O4 Zr1 C5C 110.5(3) . 22_665 ?
O4 Zr1 C5C 75.6(3) 22_665 22_665 ?
C6C Zr1 C5C 31.8(3) . 22_665 ?
O4C Zr1 C5C 152.5(2) . . ?
O5C Zr1 C5C 130.9(2) 3_665 . ?
O5C Zr1 C5C 90.9(3) . . ?
O4 Zr1 C5C 75.6(3) . . ?
O4 Zr1 C5C 110.5(3) 22_665 . ?
C6C Zr1 C5C 31.8(3) . . ?
C5C Zr1 C5C 52.6(4) 22_665 . ?
O4C Zr1 C4C 152.8(3) . 22_665 ?
O5C Zr1 C4C 80.4(2) 3_665 22_665 ?
O5C Zr1 C4C 101.2(2) . 22_665 ?
O4 Zr1 C4C 126.0(2) . 22_665 ?
O4 Zr1 C4C 104.5(2) 22_665 22_665 ?
C6C Zr1 C4C 51.7(3) . 22_665 ?
C5C Zr1 C4C 31.8(3) 22_665 22_665 ?
C5C Zr1 C4C 51.0(3) . 22_665 ?
O4C Zr1 C4C 152.8(3) . . ?
O5C Zr1 C4C 101.2(2) 3_665 . ?
O5C Zr1 C4C 80.4(2) . . ?
O4 Zr1 C4C 104.5(2) . . ?
O4 Zr1 C4C 126.0(2) 22_665 . ?
C6C Zr1 C4C 51.7(3) . . ?
C5C Zr1 C4C 51.0(3) 22_665 . ?
C5C Zr1 C4C 31.8(3) . . ?
C4C Zr1 C4C 28.9(3) 22_665 . ?
O4C Zr1 Zr1 35.98(12) . 2_655 ?
O5C Zr1 Zr1 86.31(13) 3_665 2_655 ?
O5C Zr1 Zr1 38.14(11) . 2_655 ?
O4 Zr1 Zr1 75.66(14) . 2_655 ?
O4 Zr1 Zr1 115.39(14) 22_665 2_655 ?
C6C Zr1 Zr1 149.45(6) . 2_655 ?
C5C Zr1 Zr1 168.3(2) 22_665 2_655 ?
C5C Zr1 Zr1 122.4(2) . 2_655 ?
C4C Zr1 Zr1 136.62(17) 22_665 2_655 ?
C4C Zr1 Zr1 118.49(16) . 2_655 ?
O4C Zr1 Zr1 35.98(12) . 3_665 ?
O5C Zr1 Zr1 38.14(11) 3_665 3_665 ?
O5C Zr1 Zr1 86.31(13) . 3_665 ?
O4 Zr1 Zr1 115.39(14) . 3_665 ?
O4 Zr1 Zr1 75.66(14) 22_665 3_665 ?
C6C Zr1 Zr1 149.45(6) . 3_665 ?
C5C Zr1 Zr1 122.4(2) 22_665 3_665 ?
C5C Zr1 Zr1 168.3(2) . 3_665 ?
C4C Zr1 Zr1 118.49(16) 22_665 3_665 ?
C4C Zr1 Zr1 136.62(17) . 3_665 ?
Zr1 Zr1 Zr1 60.0 2_655 3_665 ?
O1C Zr2 O2C 74.2(2) . . ?
O1C Zr2 O3C 73.76(19) . . ?
O2C Zr2 O3C 91.8(2) . . ?
O1C Zr2 O2 79.5(2) . . ?
O2C Zr2 O2 84.72(18) . . ?
O3C Zr2 O2 153.0(2) . . ?
O1C Zr2 O3 80.2(2) . . ?
O2C Zr2 O3 154.06(19) . . ?
O3C Zr2 O3 85.2(2) . . ?
O2 Zr2 O3 86.39(19) . . ?
O1C Zr2 C8C 152.1(3) . . ?
O2C Zr2 C8C 83.9(3) . . ?
O3C Zr2 C8C 90.1(4) . . ?
O2 Zr2 C8C 116.0(4) . . ?
O3 Zr2 C8C 121.8(3) . . ?
O1C Zr2 C11C 153.3(3) . . ?
O2C Zr2 C11C 132.5(3) . . ?
O3C Zr2 C11C 101.3(6) . . ?
O2 Zr2 C11C 100.7(6) . . ?
O3 Zr2 C11C 73.2(3) . . ?
C8C Zr2 C11C 51.0(3) . . ?
O1C Zr2 C9C 153.7(3) . . ?
O2C Zr2 C9C 82.6(3) . . ?
O3C Zr2 C9C 120.1(5) . . ?
O2 Zr2 C9C 86.1(5) . . ?
O3 Zr2 C9C 121.0(4) . . ?
C8C Zr2 C9C 30.0(4) . . ?
C11C Zr2 C9C 51.2(4) . . ?
O1C Zr2 C10C 152.5(3) . . ?
O2C Zr2 C10C 113.7(5) . . ?
O3C Zr2 C10C 79.5(3) . . ?
O2 Zr2 C10C 126.3(3) . . ?
O3 Zr2 C10C 91.1(5) . . ?
C8C Zr2 C10C 31.5(3) . . ?
C11C Zr2 C10C 29.7(3) . . ?
C9C Zr2 C10C 50.5(3) . . ?
O1C Zr2 C7C 153.5(3) . . ?
O2C Zr2 C7C 110.1(7) . . ?
O3C Zr2 C7C 130.7(4) . . ?
O2 Zr2 C7C 75.0(4) . . ?
O3 Zr2 C7C 90.9(6) . . ?
C8C Zr2 C7C 51.4(4) . . ?
C11C Zr2 C7C 32.3(3) . . ?
C9C Zr2 C7C 31.1(5) . . ?
C10C Zr2 C7C 51.4(4) . . ?
O1C Zr2 Zr3 36.74(15) . . ?
O2C Zr2 Zr3 38.09(13) . . ?
O3C Zr2 Zr3 85.74(14) . . ?
O2 Zr2 Zr3 75.05(13) . . ?
O3 Zr2 Zr3 115.98(14) . . ?
C8C Zr2 Zr3 121.5(3) . . ?
C11C Zr2 Zr3 169.2(4) . . ?
C9C Zr2 Zr3 118.1(3) . . ?
C10C Zr2 Zr3 147.9(5) . . ?
C7C Zr2 Zr3 137.8(6) . . ?
O1C Zr2 Zr2 36.27(14) . 24 ?
O2C Zr2 Zr2 86.38(13) . 24 ?
O3C Zr2 Zr2 38.17(14) . 24 ?
O2 Zr2 Zr2 114.84(14) . 24 ?
O3 Zr2 Zr2 75.38(15) . 24 ?
C8C Zr2 Zr2 126.9(3) . 24 ?
C11C Zr2 Zr2 130.2(5) . 24 ?
C9C Zr2 Zr2 155.3(5) . 24 ?
C10C Zr2 Zr2 116.3(2) . 24 ?
C7C Zr2 Zr2 162.0(6) . 24 ?
Zr3 Zr2 Zr2 59.979(15) . 24 ?
O1C Zr3 O2C 73.68(16) . 24 ?
O1C Zr3 O2C 73.68(16) . . ?
O2C Zr3 O2C 92.7(3) 24 . ?
O1C Zr3 O1 79.19(18) . . ?
O2C Zr3 O1 85.08(19) 24 . ?
O2C Zr3 O1 152.25(18) . . ?
O1C Zr3 O1 79.19(18) . 24 ?
O2C Zr3 O1 152.25(18) 24 24 ?
O2C Zr3 O1 85.08(19) . 24 ?
O1 Zr3 O1 84.2(3) . 24 ?
O1C Zr3 C2C 151.9(4) . . ?
O2C Zr3 C2C 123.0(2) 24 . ?
O2C Zr3 C2C 123.0(2) . . ?
O1 Zr3 C2C 80.0(3) . . ?
O1 Zr3 C2C 80.0(3) 24 . ?
O1C Zr3 C1C 151.5(2) . . ?
O2C Zr3 C1C 131.4(3) 24 . ?
O2C Zr3 C1C 89.8(3) . . ?
O1 Zr3 C1C 112.3(3) . . ?
O1 Zr3 C1C 76.3(3) 24 . ?
C2C Zr3 C1C 33.3(3) . . ?
O1C Zr3 C1C 151.5(2) . 24 ?
O2C Zr3 C1C 89.8(3) 24 24 ?
O2C Zr3 C1C 131.4(3) . 24 ?
O1 Zr3 C1C 76.3(3) . 24 ?
O1 Zr3 C1C 112.3(3) 24 24 ?
C2C Zr3 C1C 33.3(3) . 24 ?
C1C Zr3 C1C 54.7(5) . 24 ?
O1C Zr3 C3C 152.4(2) . 24 ?
O2C Zr3 C3C 101.2(2) 24 24 ?
O2C Zr3 C3C 79.6(2) . 24 ?
O1 Zr3 C3C 128.0(2) . 24 ?
O1 Zr3 C3C 105.5(2) 24 24 ?
C2C Zr3 C3C 53.1(4) . 24 ?
C1C Zr3 C3C 32.0(3) . 24 ?
C1C Zr3 C3C 52.5(3) 24 24 ?
O1C Zr3 C3C 152.4(2) . . ?
O2C Zr3 C3C 79.6(2) 24 . ?
O2C Zr3 C3C 101.2(2) . . ?
O1 Zr3 C3C 105.5(2) . . ?
O1 Zr3 C3C 128.0(2) 24 . ?
C2C Zr3 C3C 53.1(4) . . ?
C1C Zr3 C3C 52.5(3) . . ?
C1C Zr3 C3C 32.0(3) 24 . ?
C3C Zr3 C3C 30.1(3) 24 . ?
O1C Zr3 Zr2 36.44(9) . 24 ?
O2C Zr3 Zr2 37.81(12) 24 24 ?
O2C Zr3 Zr2 86.23(12) . 24 ?
O1 Zr3 Zr2 75.14(14) . 24 ?
O1 Zr3 Zr2 114.48(14) 24 24 ?
C2C Zr3 Zr2 149.37(7) . 24 ?
C1C Zr3 Zr2 168.0(3) . 24 ?
C1C Zr3 Zr2 121.2(2) 24 24 ?
C3C Zr3 Zr2 136.0(2) 24 24 ?
C3C Zr3 Zr2 117.37(18) . 24 ?
O1C Zr3 Zr2 36.45(9) . . ?
O2C Zr3 Zr2 86.23(12) 24 . ?
O2C Zr3 Zr2 37.81(12) . . ?
O1 Zr3 Zr2 114.49(14) . . ?
O1 Zr3 Zr2 75.14(14) 24 . ?
C2C Zr3 Zr2 149.36(7) . . ?
C1C Zr3 Zr2 121.2(2) . . ?
C1C Zr3 Zr2 168.0(3) 24 . ?
C3C Zr3 Zr2 117.36(18) 24 . ?
C3C Zr3 Zr2 136.0(2) . . ?
Zr2 Zr3 Zr2 60.04(3) 24 . ?
Zr1 O4C Zr1 108.0(2) . 3_665 ?
Zr1 O4C Zr1 108.0(2) . 2_655 ?
Zr1 O4C Zr1 108.0(2) 3_665 2_655 ?
Zr1 O5C Zr1 103.7(2) . 2_655 ?
Zr2 O1C Zr2 107.4(3) 24 . ?
Zr2 O1C Zr3 106.81(19) 24 . ?
Zr2 O1C Zr3 106.81(19) . . ?
Zr2 O3C Zr2 103.7(3) 24 . ?
C8 O4 Zr1 132.1(5) . . ?
Zr2 O2C Zr3 104.10(19) . . ?
O4 C8 O4 123.6(8) 24 . ?
O4 C8 C9 118.2(4) 24 . ?
O4 C8 C9 118.2(4) . . ?
C5 O3 Zr2 131.7(5) . . ?
C1 O1 Zr3 132.9(5) . . ?
C1 O2 Zr2 132.8(6) 24 . ?
C10 C9 C10 121.5(9) 24 . ?
C10 C9 C8 119.3(5) 24 . ?
C10 C9 C8 119.3(5) . . ?
C6 C7 C10 118.2(8) . . ?
C4C C4C C5C 110.0(5) 22_665 . ?
C4C C4C Zr1 75.53(16) 22_665 . ?
C5C C4C Zr1 72.4(5) . . ?
O1 C1 O2 123.1(8) . 24 ?
O1 C1 C2 119.2(8) . . ?
O2 C1 C2 117.6(9) 24 . ?
C5C C6C C5C 110.0(13) 22_665 . ?
C5C C6C Zr1 77.2(7) 22_665 . ?
C5C C6C Zr1 77.2(7) . . ?
C7 C6 C7 121.0(10) . 24 ?
C7 C6 C5 119.4(5) . . ?
C7 C6 C5 119.4(5) 24 . ?
C3C C3C C1C 111.2(6) 24 24 ?
C3C C3C Zr3 74.94(17) 24 . ?
C1C C3C Zr3 73.9(4) 24 . ?
C4 C2 C3 118.0(9) . . ?
C4 C2 C1 122.5(8) . . ?
C3 C2 C1 119.5(9) . . ?
C3 C3 C2 120.5(5) 22_665 . ?
C3C C1C C2C 104.3(10) 24 . ?
C3C C1C Zr3 74.1(4) 24 . ?
C2C C1C Zr3 70.6(6) . . ?
O3 C5 O3 125.1(9) 24 . ?
O3 C5 C6 117.4(5) 24 . ?
O3 C5 C6 117.4(5) . . ?
C9 C10 C7 120.4(8) . . ?
C9C C7C C11C 104.1(11) . . ?
C9C C7C Zr2 74.1(6) . . ?
C11C C7C Zr2 72.9(8) . . ?
C6C C5C C4C 105.0(9) . . ?
C6C C5C Zr1 70.9(7) . . ?
C4C C5C Zr1 75.8(5) . . ?
C1C C2C C1C 108.8(13) . 24 ?
C1C C2C Zr3 76.1(6) . . ?
C1C C2C Zr3 76.1(6) 24 . ?
C9C C8C C10C 107.8(10) . . ?
C9C C8C Zr2 75.9(7) . . ?
C10C C8C Zr2 75.3(6) . . ?
C4 C4 C2 121.4(5) 22_665 . ?
C8C C9C C7C 110.5(12) . . ?
C8C C9C Zr2 74.2(6) . . ?
C7C C9C Zr2 74.8(8) . . ?
C11C C10C C8C 108.6(11) . . ?
C11C C10C Zr2 74.2(7) . . ?
C8C C10C Zr2 73.1(6) . . ?
C10C C11C C7C 109.0(12) . . ?
C10C C11C Zr2 76.1(7) . . ?
C7C C11C Zr2 74.8(8) . . ?

_refine_diff_density_max         0.999
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.093


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 -0.048 -0.001 21825 5217 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_UMOP-1-NH2
_database_code_depnum_ccdc_archive 'CCDC 1520038'
_audit_update_record             
;
2016-11-30 deposited with the CCDC.
2017-09-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        UMOP-1-NH2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H126 Cl6 N8 O40 Zr12'
_chemical_formula_weight         3579.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.1550 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -3.5084 0.5477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'

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

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

_cell_length_a                   36.748(4)
_cell_length_b                   36.748(4)
_cell_length_c                   36.748(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     49626(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    180633
_cell_measurement_theta_min      1.544
_cell_measurement_theta_max      27.485

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_F_000             14240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.70001
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26230
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2906
_reflns_number_gt                1874
_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       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2906
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.3085
_refine_ls_wR_factor_gt          0.2723
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.19423(11) 0.10749(16) 0.19423(11) 0.1078(19) Uani 1 2 d S T P . .
C2 C 0.22335(11) 0.11036(16) 0.22335(11) 0.1075(19) Uani 1 2 d S T P . .
C3 C 0.21263(16) 0.11049(16) 0.25952(15) 0.136(2) Uani 1 1 d . . . . .
C1C C 0.08640(16) 0.08640(16) 0.2325(2) 0.205(8) Uani 1 2 d S T P . .
H1C H 0.0970 0.0970 0.2536 0.246 Uiso 1 2 calc R U P . .
C2C C 0.09820(17) 0.05710(18) 0.2151(2) 0.171(3) Uani 1 1 d . . . . .
H2C H 0.1181 0.0420 0.2217 0.206 Uiso 1 1 calc R U . . .
C3C C 0.07652(18) 0.05332(13) 0.1867(2) 0.146(2) Uani 1 1 d . . . . .
H3C H 0.0789 0.0349 0.1688 0.175 Uiso 1 1 calc R U . . .
Cl1 Cl 0.0000 0.11458(6) 0.11458(6) 0.1225(9) Uani 1 4 d S T P . .
N1 N 0.1784(4) 0.1131(7) 0.2738(5) 0.183(13) Uani 0.25 1 d . . P . .
H1A H 0.1595 0.1151 0.2592 0.219 Uiso 0.25 1 calc R U P . .
H1B H 0.1753 0.1129 0.2975 0.219 Uiso 0.25 1 calc R U P . .
O1 O 0.16142(8) 0.10566(8) 0.20564(8) 0.0973(8) Uani 1 1 d . . . . .
O1C O 0.14394(8) 0.14394(8) 0.14394(8) 0.0897(17) Uani 1 6 d S T P . .
O2C O 0.07676(9) 0.13577(6) 0.13577(6) 0.0844(10) Uani 1 2 d S T P . .
H2C0 H 0.0520 0.1305 0.1305 0.101 Uiso 1 2 calc R U P . .
Zr1 Zr 0.11094(2) 0.11094(2) 0.17523(2) 0.0824(4) 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
C1 O1 1.278(4) 120 ?
C1 O1 1.278(4) . ?
C1 C2 1.517(8) . ?
C2 C3 1.386(6) . ?
C2 C3 1.386(6) 120 ?
C3 N1 1.365(16) . ?
C3 C3 1.447(10) 166 ?
C1C C2C 1.325(9) 110 ?
C1C C2C 1.325(9) . ?
C1C Zr1 2.462(8) . ?
C2C C3C 1.320(9) . ?
C2C Zr1 2.507(6) . ?
C3C C3C 1.206(11) 110 ?
C3C Zr1 2.502(5) . ?
O1 Zr1 2.174(3) . ?
O1C Zr1 2.065(2) . ?
O1C Zr1 2.065(2) 9 ?
O1C Zr1 2.065(2) 5 ?
O2C Zr1 2.124(2) . ?
O2C Zr1 2.125(2) 9 ?
Zr1 O2C 2.125(2) 5 ?
Zr1 O1 2.174(3) 110 ?
Zr1 C3C 2.502(5) 110 ?
Zr1 C2C 2.507(6) 110 ?
Zr1 Zr1 3.3411(10) 9 ?
Zr1 Zr1 3.3411(10) 5 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O1 128.0(5) 120 . ?
O1 C1 C2 115.9(3) 120 . ?
O1 C1 C2 115.9(3) . . ?
C3 C2 C3 123.0(7) . 120 ?
C3 C2 C1 118.4(3) . . ?
C3 C2 C1 118.4(3) 120 . ?
N1 C3 C2 129.1(8) . . ?
N1 C3 C3 112.3(7) . 166 ?
C2 C3 C3 118.5(3) . 166 ?
C2C C1C C2C 107.4(9) 110 . ?
C2C C1C Zr1 76.4(5) 110 . ?
C2C C1C Zr1 76.4(5) . . ?
C3C C2C C1C 105.6(6) . . ?
C3C C2C Zr1 74.5(4) . . ?
C1C C2C Zr1 72.7(5) . . ?
C3C C3C C2C 110.6(4) 110 . ?
C3C C3C Zr1 76.06(14) 110 . ?
C2C C3C Zr1 74.9(4) . . ?
C1 O1 Zr1 129.2(3) . . ?
Zr1 O1C Zr1 108.01(15) . 9 ?
Zr1 O1C Zr1 108.01(15) . 5 ?
Zr1 O1C Zr1 108.01(15) 9 5 ?
Zr1 O2C Zr1 103.69(14) . 9 ?
O1C Zr1 O2C 73.44(12) . . ?
O1C Zr1 O2C 73.44(12) . 5 ?
O2C Zr1 O2C 92.40(17) . 5 ?
O1C Zr1 O1 80.65(13) . . ?
O2C Zr1 O1 153.34(11) . . ?
O2C Zr1 O1 86.08(11) 5 . ?
O1C Zr1 O1 80.65(13) . 110 ?
O2C Zr1 O1 86.08(11) . 110 ?
O2C Zr1 O1 153.34(11) 5 110 ?
O1 Zr1 O1 83.58(15) . 110 ?
O1C Zr1 C1C 155.1(2) . . ?
O2C Zr1 C1C 121.63(12) . . ?
O2C Zr1 C1C 121.63(12) 5 . ?
O1 Zr1 C1C 80.81(16) . . ?
O1 Zr1 C1C 80.81(16) 110 . ?
O1C Zr1 C3C 152.59(18) . . ?
O2C Zr1 C3C 100.3(2) . . ?
O2C Zr1 C3C 80.31(14) 5 . ?
O1 Zr1 C3C 105.6(2) . . ?
O1 Zr1 C3C 126.17(15) 110 . ?
C1C Zr1 C3C 50.3(2) . . ?
O1C Zr1 C3C 152.59(18) . 110 ?
O2C Zr1 C3C 80.31(14) . 110 ?
O2C Zr1 C3C 100.3(2) 5 110 ?
O1 Zr1 C3C 126.17(15) . 110 ?
O1 Zr1 C3C 105.6(2) 110 110 ?
C1C Zr1 C3C 50.3(2) . 110 ?
C3C Zr1 C3C 27.9(3) . 110 ?
O1C Zr1 C2C 154.03(15) . . ?
O2C Zr1 C2C 128.88(17) . . ?
O2C Zr1 C2C 90.7(2) 5 . ?
O1 Zr1 C2C 77.78(18) . . ?
O1 Zr1 C2C 110.9(2) 110 . ?
C1C Zr1 C2C 30.9(2) . . ?
C3C Zr1 C2C 30.6(2) . . ?
C3C Zr1 C2C 49.03(17) 110 . ?
O1C Zr1 C2C 154.03(15) . 110 ?
O2C Zr1 C2C 90.7(2) . 110 ?
O2C Zr1 C2C 128.87(17) 5 110 ?
O1 Zr1 C2C 110.9(2) . 110 ?
O1 Zr1 C2C 77.78(18) 110 110 ?
C1C Zr1 C2C 30.9(2) . 110 ?
C3C Zr1 C2C 49.03(17) . 110 ?
C3C Zr1 C2C 30.6(2) 110 110 ?
C2C Zr1 C2C 50.4(3) . 110 ?
O1C Zr1 Zr1 36.00(7) . 9 ?
O2C Zr1 Zr1 38.16(7) . 9 ?
O2C Zr1 Zr1 86.30(8) 5 9 ?
O1 Zr1 Zr1 115.25(8) . 9 ?
O1 Zr1 Zr1 76.12(8) 110 9 ?
C1C Zr1 Zr1 149.75(2) . 9 ?
C3C Zr1 Zr1 135.85(19) . 9 ?
C3C Zr1 Zr1 118.46(12) 110 9 ?
C2C Zr1 Zr1 166.33(17) . 9 ?
C2C Zr1 Zr1 123.07(18) 110 9 ?
O1C Zr1 Zr1 36.00(7) . 5 ?
O2C Zr1 Zr1 86.30(8) . 5 ?
O2C Zr1 Zr1 38.16(7) 5 5 ?
O1 Zr1 Zr1 76.12(8) . 5 ?
O1 Zr1 Zr1 115.25(8) 110 5 ?
C1C Zr1 Zr1 149.75(2) . 5 ?
C3C Zr1 Zr1 118.46(12) . 5 ?
C3C Zr1 Zr1 135.85(19) 110 5 ?
C2C Zr1 Zr1 123.07(18) . 5 ?
C2C Zr1 Zr1 166.33(17) 110 5 ?
Zr1 Zr1 Zr1 60.0 9 5 ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.092


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.019 -0.045 -0.024 26452 4404 ' '
2 0.250 0.250 0.250 329 110 ' '
3 0.750 0.250 0.250 329 110 ' '
4 0.250 0.250 0.750 329 110 ' '
5 0.750 0.250 0.750 329 110 ' '
6 0.250 0.750 0.250 329 110 ' '
7 0.750 0.750 0.250 329 110 ' '
8 0.250 0.750 0.750 329 110 ' '
9 0.750 0.750 0.750 329 110 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
