# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20210708
_database_code_depnum_ccdc_archive 'CCDC 2190157'
loop_
_audit_author_name
_audit_author_address
'Toshinobu Nakajo'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H120 N9 O20 Zr6, 2(Cl)'
_chemical_formula_sum            'C120 H120 Cl2 N9 O20 Zr6'
_chemical_formula_weight         2626.46
_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'
Zr Zr -2.9673 0.5597 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   17.7435(7)
_cell_length_b                   17.7435(7)
_cell_length_c                   71.981(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     19625.8(17)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    20663
_cell_measurement_temperature    93
_cell_measurement_theta_max      26.8770
_cell_measurement_theta_min      2.5640
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.602
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8022
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       97
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            63539
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.232
_diffrn_reflns_theta_min         2.296
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  31.16   0.38   30.00    --   -3.40 -82.00  60.00   82
  2  ω    -84.00 -51.70   0.38   30.00    --   -3.40 -82.00  60.00   85
  3  ω    -87.00 -51.66   0.38   30.00    --   -3.40 -19.00  30.00   93
  4  ω    -48.00  35.22   0.38   30.00    --   -3.40 -19.00  30.00  219
  5  ω    -92.00 -13.34   0.38   30.00    --   -3.40 -38.00-180.00  207
  6  ω    -25.00   1.22   0.38   30.00    --    3.90  57.00-150.00   69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0287252667
_diffrn_orient_matrix_UB_12      -0.0274739333
_diffrn_orient_matrix_UB_13      0.0070034667
_diffrn_orient_matrix_UB_21      -0.0322802333
_diffrn_orient_matrix_UB_22      0.0094568333
_diffrn_orient_matrix_UB_23      -0.0031150667
_diffrn_orient_matrix_UB_31      -0.0163080000
_diffrn_orient_matrix_UB_32      -0.0359044000
_diffrn_orient_matrix_UB_33      -0.0061854000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5981
_reflns_number_total             10565
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_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         1.810
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         10565
_refine_ls_number_restraints     569
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1375P)²+74.7864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2533
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-N2
 1.244 with sigma of 0.02
 N7-N8
 1.244 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim N0AA: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N0AA \\sim N7 \\sim N8: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(N8)+Sof(N7)]+1*[Sof(N1)+Sof(N2)]=1 with esd of 0.0001
 Sof(N8)=Sof(N7)=FVAR(1)
 Sof(N1)=Sof(N2)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00P(H00P),
 C00X(H00X), C00Z(H00Z), C010(H010), C012(H012)
6.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C017(H01G,H01H,H01I), C019(H01J,
 H01K,H01L), C01A(H01M,H01N,H01O), C01C(H01P,H01Q,H01R), C01D(H01S,H01T,H01U),
 C01F(H01V,H01W,H01X), C01G(H01Y,H,HA), C01H(H01Z,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zr01 Zr 0.20994(3) 0.62184(3) 0.31207(2) 0.04782(19) Uani 1 1 d . U . . .
Zr02 Zr 0.20848(4) 0.61340(4) 0.57203(2) 0.0586(2) Uani 1 1 d . U . . .
O003 O 0.333333 0.666667 0.32341(7) 0.0479(14) Uani 1 3 d S TU P . .
O004 O 0.2944(2) 0.5051(2) 0.33476(5) 0.0529(9) Uani 1 1 d . U . . .
O005 O 0.2624(2) 0.5551(2) 0.29744(5) 0.0510(9) Uani 1 1 d . U . . .
O006 O 0.1817(2) 0.5278(2) 0.33481(5) 0.0527(9) Uani 1 1 d . U . . .
O007 O 0.333333 0.666667 0.56075(8) 0.0516(15) Uani 1 3 d S TU P . .
Cl00 Cl 0.333333 0.666667 0.62336(8) 0.177(3) Uani 1 3 d S TU P . .
O009 O 0.3085(3) 0.5097(3) 0.54923(5) 0.0651(10) Uani 1 1 d . U . . .
O00A O 0.2853(3) 0.7314(3) 0.58676(5) 0.0633(11) Uani 1 1 d . U . . .
O00B O 0.1873(3) 0.5208(3) 0.54960(5) 0.0675(11) Uani 1 1 d . U . . .
Cl1 Cl 0.333333 0.666667 0.26054(11) 0.235(4) Uani 1 3 d S TU P . .
C00D C 0.2120(3) 0.4736(3) 0.42247(7) 0.0461(11) Uani 1 1 d . U . . .
C00E C 0.2137(3) 0.4770(3) 0.40200(7) 0.0453(11) Uani 1 1 d . U . . .
C00F C 0.2665(3) 0.4560(3) 0.39174(7) 0.0473(11) Uani 1 1 d . U . . .
H00F H 0.298915 0.435674 0.397892 0.057 Uiso 1 1 calc R . . . .
C00G C 0.2245(3) 0.4958(3) 0.36325(7) 0.0485(11) Uani 1 1 d . U . . .
C00H C 0.2337(4) 0.5100(3) 0.34274(7) 0.0481(11) Uani 1 1 d . U . . .
C00I C 0.2727(3) 0.4644(3) 0.37250(7) 0.0486(12) Uani 1 1 d . U . . .
H00I H 0.308213 0.449343 0.365878 0.058 Uiso 1 1 calc R . . . .
C00J C 0.2162(4) 0.5415(4) 0.43251(7) 0.0518(12) Uani 1 1 d . U . . .
H00J H 0.217907 0.588208 0.426251 0.062 Uiso 1 1 calc R . . . .
C00K C 0.2171(4) 0.4742(4) 0.46158(7) 0.0560(13) Uani 1 1 d . U . . .
C00L C 0.2179(4) 0.5420(4) 0.45181(8) 0.0564(13) Uani 1 1 d . U . . .
H00L H 0.219685 0.588251 0.458253 0.068 Uiso 1 1 calc R . . . .
C00M C 0.1639(4) 0.5057(4) 0.39253(7) 0.0533(13) Uani 1 1 d . U . . .
H00M H 0.127115 0.519017 0.399169 0.064 Uiso 1 1 calc R . . . .
C00N C 0.1061(4) 0.6333(4) 0.28890(8) 0.0592(13) Uani 1 1 d . U . . .
C00O C 0.2072(4) 0.4037(4) 0.43235(7) 0.0565(13) Uani 1 1 d . U . . .
C00P C 0.1687(4) 0.5145(4) 0.37328(7) 0.0546(13) Uani 1 1 d . U . . .
H00P H 0.134734 0.532978 0.367126 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.2202(4) 0.4767(4) 0.48235(8) 0.0646(15) Uani 1 1 d . U . . .
C00R C 0.1009(4) 0.5535(4) 0.28539(8) 0.0650(15) Uani 1 1 d . U . . .
C00S C 0.2431(5) 0.5076(4) 0.54129(8) 0.0626(14) Uani 1 1 d . U . . .
C00T C 0.2101(4) 0.4031(4) 0.45148(8) 0.0635(15) Uani 1 1 d . U . . .
C00U C 0.2332(4) 0.4932(4) 0.52092(8) 0.0625(14) Uani 1 1 d . U . . .
C00V C 0.0738(5) 0.6314(5) 0.30682(9) 0.0722(16) Uani 1 1 d . U . . .
C00W C 0.0461(4) 0.5501(5) 0.31436(10) 0.0785(18) Uani 1 1 d . U . . .
C00X C 0.1722(5) 0.5045(6) 0.49219(8) 0.082(2) Uani 1 1 d . U . . .
H00X H 0.135041 0.518448 0.485869 0.099 Uiso 1 1 calc R . . . .
C00Y C 0.0942(5) 0.6071(5) 0.59550(9) 0.0766(17) Uani 1 1 d . U . . .
C00Z C 0.2806(5) 0.4633(5) 0.51143(8) 0.0727(18) Uani 1 1 d . U . . .
H00Z H 0.317180 0.449117 0.517879 0.087 Uiso 1 1 calc R . . . .
C010 C 0.2736(5) 0.4544(5) 0.49210(8) 0.0730(18) Uani 1 1 d . U . . .
H010 H 0.305007 0.433393 0.485754 0.088 Uiso 1 1 calc R . . . .
C011 C 0.0627(5) 0.5002(4) 0.30160(11) 0.0782(18) Uani 1 1 d . U . . .
C012 C 0.1782(5) 0.5122(5) 0.51137(8) 0.081(2) Uani 1 1 d . U . . .
H012 H 0.144593 0.530335 0.517786 0.097 Uiso 1 1 calc R . . . .
C013 C 0.1371(5) 0.7083(5) 0.27533(10) 0.087(2) Uani 1 1 d . U . . .
H01A H 0.163051 0.762251 0.282057 0.130 Uiso 1 1 calc GR . . . .
H01B H 0.088467 0.702404 0.268276 0.130 Uiso 1 1 calc GR . . . .
H01C H 0.179272 0.707835 0.267064 0.130 Uiso 1 1 calc GR . . . .
C014 C 0.1197(6) 0.6723(6) 0.61075(10) 0.100(3) Uani 1 1 d . U . . .
H01D H 0.162315 0.669781 0.618526 0.150 Uiso 1 1 calc GR . . . .
H01E H 0.069346 0.659621 0.618022 0.150 Uiso 1 1 calc GR . . . .
H01F H 0.143839 0.729553 0.605511 0.150 Uiso 1 1 calc GR . . . .
C015 C 0.0916(5) 0.5270(6) 0.59671(11) 0.091(2) Uani 1 1 d . U . . .
C016 C 0.0639(6) 0.6097(8) 0.57747(11) 0.110(3) Uani 1 1 d . U . . .
C017 C 0.1254(7) 0.5273(7) 0.26800(10) 0.117(3) Uani 1 1 d . U . . .
H01G H 0.187400 0.560808 0.266414 0.175 Uiso 1 1 calc GR . . . .
H01H H 0.097363 0.537596 0.257696 0.175 Uiso 1 1 calc GR . . . .
H01I H 0.107518 0.466604 0.268560 0.175 Uiso 1 1 calc GR . . . .
C018 C 0.0440(5) 0.5326(10) 0.56829(14) 0.137(3) Uani 1 1 d . U . . .
C019 C 0.0679(6) 0.7070(7) 0.31484(13) 0.112(3) Uani 1 1 d . U . . .
H01J H 0.109195 0.759770 0.308724 0.167 Uiso 1 1 calc GR . . . .
H01K H 0.080559 0.711626 0.327893 0.167 Uiso 1 1 calc GR . . . .
H01L H 0.010242 0.697548 0.312993 0.167 Uiso 1 1 calc GR . . . .
C01A C 0.0036(5) 0.5227(8) 0.33331(12) 0.134(4) Uani 1 1 d . U . . .
H01M H -0.010144 0.464042 0.335829 0.200 Uiso 1 1 calc GR . . . .
H01N H -0.048874 0.525853 0.333468 0.200 Uiso 1 1 calc GR . . . .
H01O H 0.042821 0.560815 0.342631 0.200 Uiso 1 1 calc GR . . . .
C01B C 0.0624(6) 0.4819(7) 0.58034(15) 0.128(3) Uani 1 1 d . U . . .
C01C C 0.0436(7) 0.4086(5) 0.30423(17) 0.146(5) Uani 1 1 d . U . . .
H01P H 0.096092 0.408897 0.307604 0.220 Uiso 1 1 calc GR . . . .
H01Q H 0.021239 0.376788 0.292864 0.220 Uiso 1 1 calc GR . . . .
H01R H 0.001195 0.381368 0.313913 0.220 Uiso 1 1 calc GR . . . .
C01D C 0.0524(8) 0.6819(10) 0.57000(14) 0.182(6) Uani 1 1 d . U . . .
H01S H 0.099638 0.736733 0.574103 0.273 Uiso 1 1 calc GR . . . .
H01T H -0.001614 0.675364 0.574427 0.273 Uiso 1 1 calc GR . . . .
H01U H 0.051660 0.679925 0.556668 0.273 Uiso 1 1 calc GR . . . .
C01F C 0.1117(7) 0.4932(7) 0.61404(13) 0.130(4) Uani 1 1 d . U . . .
H01V H 0.127815 0.450631 0.610765 0.195 Uiso 1 1 calc GR . . . .
H01W H 0.061250 0.466798 0.621892 0.195 Uiso 1 1 calc GR . . . .
H01X H 0.158979 0.540415 0.620537 0.195 Uiso 1 1 calc GR . . . .
C01G C 0.0491(9) 0.3944(7) 0.5760(2) 0.224(8) Uani 1 1 d . U . . .
H01Y H -0.011331 0.355287 0.573446 0.336 Uiso 1 1 calc GR . . . .
H H 0.066625 0.373248 0.586504 0.336 Uiso 1 1 calc GR . . . .
HA H 0.083326 0.397988 0.565403 0.336 Uiso 1 1 calc GR . . . .
C01H C 0.0066(6) 0.5101(13) 0.54850(14) 0.250(11) Uani 1 1 d . U . . .
H01Z H 0.004552 0.558944 0.543316 0.374 Uiso 1 1 calc GR . . . .
HB H -0.051143 0.460647 0.548918 0.374 Uiso 1 1 calc GR . . . .
HC H 0.042929 0.496846 0.540925 0.374 Uiso 1 1 calc GR . . . .
N1 N 0.1910(7) 0.3286(6) 0.42298(11) 0.068(3) Uani 0.540(3) 1 d D U . A 1
N8 N 0.2091(11) 0.3307(9) 0.46036(16) 0.094(4) Uani 0.460(3) 1 d D U . A -1
N2 N 0.1725(13) 0.2622(8) 0.43184(15) 0.126(5) Uani 0.540(3) 1 d D U . A 1
N7 N 0.1978(18) 0.2659(11) 0.4513(2) 0.158(7) Uani 0.460(3) 1 d D U . A -1
N0AA N 0.1657(12) 0.2003(7) 0.44061(16) 0.229(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr01 Zr01 3.3250(9) 2_665 ?
Zr01 Zr01 3.3250(9) 3_565 ?
Zr01 O003 2.086(2) . ?
Zr01 O004 2.204(4) 3_565 ?
Zr01 O005 2.117(4) . ?
Zr01 O005 2.113(4) 3_565 ?
Zr01 O006 2.209(4) . ?
Zr01 C00N 2.568(5) . ?
Zr01 C00R 2.561(5) . ?
Zr01 C00V 2.533(6) . ?
Zr01 C00W 2.529(6) . ?
Zr01 C011 2.532(7) . ?
Zr02 Zr02 3.3348(10) 2_665 ?
Zr02 Zr02 3.3349(10) 3_565 ?
Zr02 O007 2.090(2) . ?
Zr02 O009 2.193(4) 3_565 ?
Zr02 O00A 2.122(4) 2_665 ?
Zr02 O00A 2.124(4) . ?
Zr02 O00B 2.198(4) . ?
Zr02 C00Y 2.599(6) . ?
Zr02 C015 2.574(7) . ?
Zr02 C016 2.563(8) . ?
Zr02 C018 2.541(9) . ?
Zr02 C01B 2.544(9) . ?
O004 C00H 1.262(6) . ?
O006 C00H 1.253(6) . ?
O009 C00S 1.277(8) . ?
O00B C00S 1.274(8) . ?
C00D C00E 1.474(7) . ?
C00D C00J 1.375(7) . ?
C00D C00O 1.395(8) . ?
C00E C00F 1.382(7) . ?
C00E C00M 1.398(8) . ?
C00F C00I 1.392(7) . ?
C00G C00H 1.493(7) . ?
C00G C00I 1.400(7) . ?
C00G C00P 1.392(8) . ?
C00J C00L 1.389(7) . ?
C00K C00L 1.387(8) . ?
C00K C00Q 1.496(7) . ?
C00K C00T 1.406(8) . ?
C00M C00P 1.392(7) . ?
C00N C00R 1.395(9) . ?
C00N C00V 1.405(9) . ?
C00N C013 1.516(9) . ?
C00O C00T 1.378(8) . ?
C00O N1 1.389(10) . ?
C00Q C00X 1.376(9) . ?
C00Q C010 1.386(9) . ?
C00R C011 1.440(10) . ?
C00R C017 1.474(10) . ?
C00S C00U 1.484(8) . ?
C00T N8 1.427(14) . ?
C00U C00Z 1.378(9) . ?
C00U C012 1.366(9) . ?
C00V C00W 1.381(10) . ?
C00V C019 1.511(11) . ?
C00W C011 1.405(11) . ?
C00W C01A 1.517(10) . ?
C00X C012 1.386(8) . ?
C00Y C014 1.491(10) . ?
C00Y C015 1.402(11) . ?
C00Y C016 1.414(10) . ?
C00Z C010 1.399(8) . ?
C011 C01C 1.497(10) . ?
C015 C01B 1.372(12) . ?
C015 C01F 1.503(12) . ?
C016 C018 1.397(16) . ?
C016 C01D 1.495(15) . ?
C018 C01B 1.399(17) . ?
C018 C01H 1.538(13) . ?
C01B C01G 1.482(15) . ?
N1 N2 1.231(12) . ?
N8 N7 1.248(15) . ?
N2 N7 1.46(2) . ?
N2 N0AA 1.220(15) . ?
N7 N0AA 1.27(2) . ?

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
Zr01 Zr01 Zr01 60.0 2_665 3_565 ?
O003 Zr01 Zr01 37.16(8) . 2_665 ?
O003 Zr01 Zr01 37.16(8) . 3_565 ?
O003 Zr01 O004 78.57(14) . 3_565 ?
O003 Zr01 O005 74.73(13) . . ?
O003 Zr01 O005 74.81(13) . 3_565 ?
O003 Zr01 O006 78.26(14) . . ?
O003 Zr01 C00N 151.90(18) . . ?
O003 Zr01 C00R 151.0(2) . . ?
O003 Zr01 C00V 152.51(18) . . ?
O003 Zr01 C00W 152.8(2) . . ?
O003 Zr01 C011 151.67(15) . . ?
O004 Zr01 Zr01 114.74(10) 3_565 2_665 ?
O004 Zr01 Zr01 75.80(10) 3_565 3_565 ?
O004 Zr01 O006 83.25(14) 3_565 . ?
O004 Zr01 C00N 100.99(17) 3_565 . ?
O004 Zr01 C00R 128.57(18) 3_565 . ?
O004 Zr01 C00V 75.49(18) 3_565 . ?
O004 Zr01 C00W 84.7(2) 3_565 . ?
O004 Zr01 C011 116.8(2) 3_565 . ?
O005 Zr01 Zr01 38.23(10) 3_565 3_565 ?
O005 Zr01 Zr01 38.15(9) . 2_665 ?
O005 Zr01 Zr01 85.65(10) . 3_565 ?
O005 Zr01 Zr01 85.71(10) 3_565 2_665 ?
O005 Zr01 O004 152.88(14) . 3_565 ?
O005 Zr01 O004 86.98(14) 3_565 3_565 ?
O005 Zr01 O005 90.6(2) 3_565 . ?
O005 Zr01 O006 86.74(14) . . ?
O005 Zr01 O006 152.67(14) 3_565 . ?
O005 Zr01 C00N 77.11(17) 3_565 . ?
O005 Zr01 C00N 104.77(17) . . ?
O005 Zr01 C00R 94.58(18) 3_565 . ?
O005 Zr01 C00R 78.55(17) . . ?
O005 Zr01 C00V 131.62(18) . . ?
O005 Zr01 C00V 94.8(2) 3_565 . ?
O005 Zr01 C00W 117.8(2) . . ?
O005 Zr01 C00W 125.91(19) 3_565 . ?
O005 Zr01 C011 126.83(18) 3_565 . ?
O005 Zr01 C011 86.0(2) . . ?
O006 Zr01 Zr01 114.45(10) . 3_565 ?
O006 Zr01 Zr01 75.47(10) . 2_665 ?
O006 Zr01 C00N 129.81(18) . . ?
O006 Zr01 C00R 111.45(19) . . ?
O006 Zr01 C00V 107.3(2) . . ?
O006 Zr01 C00W 78.57(18) . . ?
O006 Zr01 C011 80.14(18) . . ?
C00N Zr01 Zr01 139.34(14) . 2_665 ?
C00N Zr01 Zr01 115.04(14) . 3_565 ?
C00R Zr01 Zr01 130.18(16) . 3_565 ?
C00R Zr01 Zr01 116.65(15) . 2_665 ?
C00R Zr01 C00N 31.6(2) . . ?
C00V Zr01 Zr01 125.16(18) . 3_565 ?
C00V Zr01 Zr01 169.76(15) . 2_665 ?
C00V Zr01 C00N 32.0(2) . . ?
C00V Zr01 C00R 53.1(2) . . ?
C00W Zr01 Zr01 144.95(19) . 2_665 ?
C00W Zr01 Zr01 154.6(2) . 3_565 ?
C00W Zr01 C00N 52.6(2) . . ?
C00W Zr01 C00R 53.4(2) . . ?
C00W Zr01 C00V 31.7(2) . . ?
C00W Zr01 C011 32.2(2) . . ?
C011 Zr01 Zr01 118.87(18) . 2_665 ?
C011 Zr01 Zr01 162.69(18) . 3_565 ?
C011 Zr01 C00N 53.0(2) . . ?
C011 Zr01 C00R 32.9(2) . . ?
C011 Zr01 C00V 53.2(2) . . ?
Zr02 Zr02 Zr02 60.0 2_665 3_565 ?
O007 Zr02 Zr02 37.07(8) . 2_665 ?
O007 Zr02 Zr02 37.07(8) . 3_565 ?
O007 Zr02 O009 78.89(15) . 3_565 ?
O007 Zr02 O00A 74.70(14) . 2_665 ?
O007 Zr02 O00A 74.65(15) . . ?
O007 Zr02 O00B 78.39(15) . . ?
O007 Zr02 C00Y 154.2(2) . . ?
O007 Zr02 C015 153.3(2) . . ?
O007 Zr02 C016 153.1(3) . . ?
O007 Zr02 C018 150.7(2) . . ?
O007 Zr02 C01B 150.5(3) . . ?
O009 Zr02 Zr02 114.82(11) 3_565 2_665 ?
O009 Zr02 Zr02 76.39(13) 3_565 3_565 ?
O009 Zr02 O00B 83.17(16) 3_565 . ?
O009 Zr02 C00Y 102.8(2) 3_565 . ?
O009 Zr02 C015 127.5(2) 3_565 . ?
O009 Zr02 C016 75.9(2) 3_565 . ?
O009 Zr02 C018 82.2(4) 3_565 . ?
O009 Zr02 C01B 113.6(4) 3_565 . ?
O00A Zr02 Zr02 85.62(11) . 2_665 ?
O00A Zr02 Zr02 38.21(11) . 3_565 ?
O00A Zr02 Zr02 38.26(11) 2_665 2_665 ?
O00A Zr02 Zr02 85.65(11) 2_665 3_565 ?
O00A Zr02 O009 153.04(16) 2_665 3_565 ?
O00A Zr02 O009 87.82(17) . 3_565 ?
O00A Zr02 O00A 90.4(2) 2_665 . ?
O00A Zr02 O00B 152.75(16) . . ?
O00A Zr02 O00B 86.30(17) 2_665 . ?
O00A Zr02 C00Y 103.28(19) 2_665 . ?
O00A Zr02 C00Y 79.6(2) . . ?
O00A Zr02 C015 79.3(2) 2_665 . ?
O00A Zr02 C015 99.9(2) . . ?
O00A Zr02 C016 131.1(2) 2_665 . ?
O00A Zr02 C016 95.2(3) . . ?
O00A Zr02 C018 126.8(3) . . ?
O00A Zr02 C018 119.6(4) 2_665 . ?
O00A Zr02 C01B 87.8(4) 2_665 . ?
O00A Zr02 C01B 130.1(2) . . ?
O00B Zr02 Zr02 75.10(12) . 2_665 ?
O00B Zr02 Zr02 114.54(11) . 3_565 ?
O00B Zr02 C00Y 127.4(2) . . ?
O00B Zr02 C015 106.0(2) . . ?
O00B Zr02 C016 107.4(3) . . ?
O00B Zr02 C018 77.4(3) . . ?
O00B Zr02 C01B 76.9(2) . . ?
C00Y Zr02 Zr02 138.86(16) . 2_665 ?
C00Y Zr02 Zr02 117.65(19) . 3_565 ?
C015 Zr02 Zr02 117.5(2) . 2_665 ?
C015 Zr02 Zr02 135.5(2) . 3_565 ?
C015 Zr02 C00Y 31.5(2) . . ?
C016 Zr02 Zr02 169.3(2) . 2_665 ?
C016 Zr02 Zr02 125.6(3) . 3_565 ?
C016 Zr02 C00Y 31.8(2) . . ?
C016 Zr02 C015 51.8(3) . . ?
C018 Zr02 Zr02 145.2(4) . 2_665 ?
C018 Zr02 Zr02 153.6(4) . 3_565 ?
C018 Zr02 C00Y 52.7(3) . . ?
C018 Zr02 C015 51.8(3) . . ?
C018 Zr02 C016 31.8(4) . . ?
C018 Zr02 C01B 31.9(4) . . ?
C01B Zr02 Zr02 119.5(3) . 2_665 ?
C01B Zr02 Zr02 166.4(2) . 3_565 ?
C01B Zr02 C00Y 52.6(3) . . ?
C01B Zr02 C015 31.1(3) . . ?
C01B Zr02 C016 52.6(4) . . ?
Zr01 O003 Zr01 105.68(15) 3_565 2_665 ?
Zr01 O003 Zr01 105.68(15) . 2_665 ?
Zr01 O003 Zr01 105.68(15) 3_565 . ?
C00H O004 Zr01 127.2(3) . 2_665 ?
Zr01 O005 Zr01 103.62(15) 2_665 . ?
C00H O006 Zr01 127.6(3) . . ?
Zr02 O007 Zr02 105.87(15) . 2_665 ?
Zr02 O007 Zr02 105.87(15) 3_565 . ?
Zr02 O007 Zr02 105.87(15) 3_565 2_665 ?
C00S O009 Zr02 127.3(4) . 2_665 ?
Zr02 O00A Zr02 103.54(16) 3_565 . ?
C00S O00B Zr02 128.6(4) . . ?
C00J C00D C00E 119.9(5) . . ?
C00J C00D C00O 117.6(5) . . ?
C00O C00D C00E 122.5(5) . . ?
C00F C00E C00D 121.8(5) . . ?
C00F C00E C00M 118.3(5) . . ?
C00M C00E C00D 119.9(5) . . ?
C00E C00F C00I 122.1(5) . . ?
C00I C00G C00H 120.0(5) . . ?
C00P C00G C00H 120.3(5) . . ?
C00P C00G C00I 119.8(5) . . ?
O004 C00H C00G 117.7(5) . . ?
O006 C00H O004 124.9(5) . . ?
O006 C00H C00G 117.4(5) . . ?
C00F C00I C00G 119.0(5) . . ?
C00D C00J C00L 121.5(5) . . ?
C00L C00K C00Q 119.8(5) . . ?
C00L C00K C00T 118.3(5) . . ?
C00T C00K C00Q 121.9(5) . . ?
C00K C00L C00J 120.8(5) . . ?
C00P C00M C00E 120.8(5) . . ?
C00R C00N Zr01 73.9(3) . . ?
C00R C00N C00V 108.8(6) . . ?
C00R C00N C013 125.9(6) . . ?
C00V C00N Zr01 72.6(3) . . ?
C00V C00N C013 125.2(6) . . ?
C013 C00N Zr01 121.9(4) . . ?
C00T C00O C00D 122.0(5) . . ?
C00T C00O N1 117.9(6) . . ?
N1 C00O C00D 119.8(6) . . ?
C00G C00P C00M 120.0(5) . . ?
C00X C00Q C00K 120.3(6) . . ?
C00X C00Q C010 118.4(6) . . ?
C010 C00Q C00K 121.2(5) . . ?
C00N C00R Zr01 74.5(3) . . ?
C00N C00R C011 106.9(6) . . ?
C00N C00R C017 126.4(7) . . ?
C011 C00R Zr01 72.5(3) . . ?
C011 C00R C017 126.7(7) . . ?
C017 C00R Zr01 120.9(5) . . ?
O009 C00S C00U 118.3(6) . . ?
O00B C00S O009 124.2(5) . . ?
O00B C00S C00U 117.4(6) . . ?
C00K C00T N8 122.1(7) . . ?
C00O C00T C00K 119.8(5) . . ?
C00O C00T N8 118.1(7) . . ?
C00Z C00U C00S 120.9(6) . . ?
C012 C00U C00S 119.5(6) . . ?
C012 C00U C00Z 119.6(6) . . ?
C00N C00V Zr01 75.4(3) . . ?
C00N C00V C019 122.6(7) . . ?
C00W C00V Zr01 74.0(4) . . ?
C00W C00V C00N 108.3(6) . . ?
C00W C00V C019 129.1(7) . . ?
C019 C00V Zr01 119.6(5) . . ?
C00V C00W Zr01 74.3(4) . . ?
C00V C00W C011 108.9(6) . . ?
C00V C00W C01A 123.3(9) . . ?
C011 C00W Zr01 74.0(4) . . ?
C011 C00W C01A 127.8(8) . . ?
C01A C00W Zr01 118.8(5) . . ?
C00Q C00X C012 121.1(7) . . ?
C014 C00Y Zr02 121.2(5) . . ?
C015 C00Y Zr02 73.3(4) . . ?
C015 C00Y C014 125.8(7) . . ?
C015 C00Y C016 105.6(8) . . ?
C016 C00Y Zr02 72.7(4) . . ?
C016 C00Y C014 128.6(8) . . ?
C00U C00Z C010 120.0(6) . . ?
C00Q C010 C00Z 120.4(6) . . ?
C00R C011 Zr01 74.7(4) . . ?
C00R C011 C01C 126.3(9) . . ?
C00W C011 Zr01 73.8(4) . . ?
C00W C011 C00R 107.1(6) . . ?
C00W C011 C01C 126.6(9) . . ?
C01C C011 Zr01 117.7(5) . . ?
C00U C012 C00X 120.4(6) . . ?
C00Y C015 Zr02 75.3(4) . . ?
C00Y C015 C01F 124.2(8) . . ?
C01B C015 Zr02 73.3(5) . . ?
C01B C015 C00Y 110.4(10) . . ?
C01B C015 C01F 125.2(10) . . ?
C01F C015 Zr02 122.0(6) . . ?
C00Y C016 Zr02 75.5(4) . . ?
C00Y C016 C01D 125.1(11) . . ?
C018 C016 Zr02 73.3(5) . . ?
C018 C016 C00Y 108.5(10) . . ?
C018 C016 C01D 126.4(10) . . ?
C01D C016 Zr02 119.2(6) . . ?
C016 C018 Zr02 75.0(5) . . ?
C016 C018 C01B 108.0(8) . . ?
C016 C018 C01H 123.8(15) . . ?
C01B C018 Zr02 74.1(6) . . ?
C01B C018 C01H 128.1(14) . . ?
C01H C018 Zr02 118.0(6) . . ?
C015 C01B Zr02 75.7(5) . . ?
C015 C01B C018 107.5(10) . . ?
C015 C01B C01G 127.3(14) . . ?
C018 C01B Zr02 73.9(6) . . ?
C018 C01B C01G 125.2(12) . . ?
C01G C01B Zr02 117.8(7) . . ?
N2 N1 C00O 119.7(9) . . ?
N7 N8 C00T 121.3(13) . . ?
N1 N2 N7 121.6(13) . . ?
N0AA N2 N1 171(2) . . ?
N0AA N2 N7 55.6(10) . . ?
N8 N7 N2 116.5(16) . . ?
N8 N7 N0AA 163(3) . . ?
N0AA N7 N2 52.5(10) . . ?
N2 N0AA N7 71.9(11) . . ?

_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 0.000 0.000 0.000 218.4 48.1 ?
2 0.000 0.000 0.184 8.0 0.0 ?
3 0.000 0.000 0.272 13.8 0.0 ?
4 -0.595 -0.497 0.500 1048.9 200.0 ?
5 0.000 0.000 0.728 13.8 0.0 ?
6 0.000 0.000 0.816 8.0 0.0 ?
7 -0.390 -0.772 0.833 1048.9 200.0 ?
8 -0.247 0.119 0.167 1048.9 200.0 ?
9 0.333 0.667 0.667 218.4 48.1 ?
10 0.333 0.667 0.395 13.8 0.0 ?
11 0.333 0.667 0.483 8.0 0.0 ?
12 0.333 0.667 0.851 8.0 0.0 ?
13 0.333 0.667 0.938 13.8 0.0 ?
14 0.667 0.333 0.333 218.4 48.1 ?
15 0.667 0.333 0.062 13.8 0.0 ?
16 0.667 0.333 0.149 8.0 0.0 ?
17 0.667 0.333 0.517 8.0 0.0 ?
18 0.667 0.333 0.605 13.8 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.797
_oxdiff_exptl_absorpt_empirical_full_min 0.612
####################################################################### 
# 
# 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_20220803_cps-mop-tere-n3_auto
_database_code_depnum_ccdc_archive 'CCDC 2212480'
loop_
_audit_author_name
_audit_author_address
'Toshinobu Nakajo'
;Nagoya University
Japan
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_audit_creation_date             2022-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H96 N9 O20 Zr6, 1(Cl2)'
_chemical_formula_sum            'C84 H96 Cl2 N9 O20 Zr6'
_chemical_formula_weight         2169.91
_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'
Zr Zr -2.9673 0.5597 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'

_cell_length_a                   18.9840(10)
_cell_length_b                   18.9840(10)
_cell_length_c                   51.415(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16047.2(18)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    11592
_cell_measurement_temperature    297
_cell_measurement_theta_max      22.3860
_cell_measurement_theta_min      2.1910
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.91a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             6582
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1905
_diffrn_reflns_av_unetI/netI     0.1713
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            51674
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.521
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      297
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  -8.00   0.50   90.00    --   -3.50 -38.00 -90.00  134
  2  ω    -30.00  34.00   0.50   90.00    --   -3.50 -82.00  90.00  128
  3  ω    -91.00 -45.00   0.50   90.00    --   -3.50 -57.00  30.00   92
  4  ω    -40.00  -1.00   0.50   90.00    --   -3.50 -57.00  30.00   78
  5  ω    -30.00  41.00   0.50   90.00    --    3.80 -82.00-120.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0312122000
_diffrn_orient_matrix_UB_12      -0.0092472000
_diffrn_orient_matrix_UB_13      0.0024618000
_diffrn_orient_matrix_UB_21      -0.0094687333
_diffrn_orient_matrix_UB_22      -0.0039558667
_diffrn_orient_matrix_UB_23      0.0134637333
_diffrn_orient_matrix_UB_31      -0.0281874000
_diffrn_orient_matrix_UB_32      -0.0419720000
_diffrn_orient_matrix_UB_33      -0.0018282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3508
_reflns_number_total             8823
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.91a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.91a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.91a (Rigaku OD, 2020)'
_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         1.809
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         8823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1231P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2389
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Zr01 \\sim Zr01 \\sim Zr01 \\sim Cl1: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 Zr01, Zr01, Cl1, Zr01
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: N16(0.5) N12(0.5) N5(0.5) N10(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00V(H00D,H00E,H00F), C00W(H00G,H00H,H00J), C00X(H00L,
 H00M,H00N), C010(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,H01H,H01I),
 C015(H01J,H01K,H01L), C017(H01M,H01N,H01O), C019(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Zr01 Zr 0.44810(4) 0.70643(5) 0.37590(2) 0.0559(3) Uani 1 1 d . U . . .
Zr02 Zr 0.44574(4) 0.69468(4) 0.57471(2) 0.0542(2) Uani 1 1 d . . . . .
O003 O 0.333333 0.666667 0.55891(15) 0.055(2) Uani 1 3 d S T P . .
O004 O 0.4770(3) 0.7953(3) 0.40744(9) 0.0598(13) Uani 1 1 d . . . . .
O005 O 0.333333 0.666667 0.39199(16) 0.056(2) Uani 1 3 d S T P . .
O006 O 0.4811(3) 0.7829(3) 0.54226(10) 0.0647(14) Uani 1 1 d . . . . .
O007 O 0.3729(3) 0.8193(3) 0.40887(9) 0.0588(13) Uani 1 1 d . . . . .
O008 O 0.3588(3) 0.5903(3) 0.59503(10) 0.0627(13) Uani 1 1 d . . . . .
O009 O 0.4016(3) 0.7715(3) 0.35552(10) 0.0626(14) Uani 1 1 d . . . . .
O00A O 0.3902(3) 0.8230(3) 0.54287(10) 0.0643(14) Uani 1 1 d . . . . .
C21 C 0.4416(4) 0.8248(4) 0.44820(14) 0.0536(17) Uani 1 1 d . . . . .
C20 C 0.4183(5) 0.8711(5) 0.46269(15) 0.0611(19) Uani 1 1 d . . . . .
C00D C 0.4224(5) 0.8699(4) 0.48994(14) 0.0558(18) Uani 1 1 d . . . . .
C00E C 0.4484(4) 0.8221(5) 0.50252(13) 0.0556(18) Uani 1 1 d . . . . .
C00F C 0.4294(5) 0.8133(4) 0.41932(15) 0.0572(19) Uani 1 1 d . . . . .
C00G C 0.5375(5) 0.6793(6) 0.60852(17) 0.074(2) Uani 1 1 d . . . . .
C00H C 0.5589(5) 0.6614(6) 0.58384(17) 0.073(2) Uani 1 1 d . . . . .
C00I C 0.4750(5) 0.7803(5) 0.48776(15) 0.063(2) Uani 1 1 d . . . . .
H00I H 0.494736 0.749945 0.495946 0.076 Uiso 1 1 calc R . . . .
C00J C 0.4404(5) 0.8096(5) 0.53152(15) 0.0582(19) Uani 1 1 d . . . . .
C00K C 0.4733(5) 0.7821(5) 0.46074(15) 0.063(2) Uani 1 1 d . . . . .
H00K H 0.493353 0.754629 0.451066 0.075 Uiso 1 1 calc R . . . .
C00L C 0.5592(6) 0.7612(6) 0.60917(17) 0.076(2) Uani 1 1 d . . . . .
C00M C 0.5985(5) 0.7593(9) 0.37997(19) 0.093(3) Uani 1 1 d . . . . .
C00N C 0.5947(5) 0.7355(6) 0.56948(17) 0.076(2) Uani 1 1 d . . . . .
C00O C 0.5952(5) 0.7959(6) 0.58497(18) 0.077(2) Uani 1 1 d . . . . .
C00P C 0.5558(7) 0.7786(11) 0.3406(2) 0.106(4) Uani 1 1 d . . . . .
C00Q C 0.5698(7) 0.6911(8) 0.3650(3) 0.096(3) Uani 1 1 d . . . . .
C00R C 0.5902(7) 0.8177(6) 0.3639(3) 0.107(4) Uani 1 1 d . . . . .
Cl00 Cl 0.333333 0.666667 0.6494(3) 0.327(7) Uani 1 3 d S T P . .
C00T C 0.5523(7) 0.8047(8) 0.63282(19) 0.115(4) Uani 1 1 d . . . . .
H00A H 0.545346 0.849195 0.627350 0.172 Uiso 1 1 calc GR . . . .
H00B H 0.600915 0.825107 0.643070 0.172 Uiso 1 1 calc GR . . . .
H00C H 0.506312 0.767465 0.643041 0.172 Uiso 1 1 calc GR . . . .
C00U C 0.5437(6) 0.7018(9) 0.3418(2) 0.106(4) Uani 1 1 d . . . . .
C00V C 0.6279(7) 0.8847(6) 0.5788(3) 0.122(4) Uani 1 1 d . . . . .
H00D H 0.637766 0.893398 0.560470 0.184 Uiso 1 1 calc GR . . . .
H00E H 0.677837 0.917070 0.588105 0.184 Uiso 1 1 calc GR . . . .
H00F H 0.588879 0.900144 0.583979 0.184 Uiso 1 1 calc GR . . . .
C00W C 0.5028(7) 0.6200(7) 0.63133(19) 0.109(4) Uani 1 1 d . . . . .
H00G H 0.467474 0.632060 0.641375 0.163 Uiso 1 1 calc GR . . . .
H00H H 0.546518 0.625438 0.642106 0.163 Uiso 1 1 calc GR . . . .
H00J H 0.472597 0.565391 0.624835 0.163 Uiso 1 1 calc GR . . . .
C00X C 0.5505(8) 0.5814(7) 0.5756(2) 0.123(4) Uani 1 1 d . . . . .
H00L H 0.507956 0.538180 0.585522 0.184 Uiso 1 1 calc GR . . . .
H00M H 0.600848 0.582311 0.578692 0.184 Uiso 1 1 calc GR . . . .
H00N H 0.537378 0.572738 0.557460 0.184 Uiso 1 1 calc GR . . . .
N16 N 0.3895(8) 0.9179(8) 0.4511(2) 0.057(3) Uani 0.5 1 d . . . A 2
C010 C 0.6305(6) 0.7473(9) 0.54242(19) 0.123(5) Uani 1 1 d . . . . .
H01A H 0.594072 0.702821 0.531518 0.184 Uiso 1 1 calc GR . . . .
H01B H 0.681916 0.749134 0.543346 0.184 Uiso 1 1 calc GR . . . .
H01C H 0.638270 0.797387 0.535257 0.184 Uiso 1 1 calc GR . . . .
C012 C 0.6360(8) 0.7695(13) 0.4058(2) 0.214(11) Uani 1 1 d . . . . .
H01D H 0.599774 0.725635 0.416923 0.320 Uiso 1 1 calc GR . . . .
H01E H 0.646344 0.820271 0.413199 0.320 Uiso 1 1 calc GR . . . .
H01F H 0.686292 0.769422 0.404106 0.320 Uiso 1 1 calc GR . . . .
C013 C 0.5690(9) 0.6142(10) 0.3735(4) 0.219(11) Uani 1 1 d . . . . .
H01G H 0.591635 0.621697 0.390621 0.329 Uiso 1 1 calc GR . . . .
H01H H 0.600923 0.602623 0.361567 0.329 Uiso 1 1 calc GR . . . .
H01I H 0.514096 0.569595 0.373572 0.329 Uiso 1 1 calc GR . . . .
N12 N 0.4090(11) 0.9264(11) 0.5028(3) 0.099(5) Uani 0.5 1 d . . . A -2
C015 C 0.6161(9) 0.9004(8) 0.3707(5) 0.268(14) Uani 1 1 d . . . . .
H01J H 0.585257 0.918760 0.360909 0.402 Uiso 1 1 calc GR . . . .
H01K H 0.672861 0.934028 0.366739 0.402 Uiso 1 1 calc GR . . . .
H01L H 0.607559 0.903776 0.388939 0.402 Uiso 1 1 calc GR . . . .
C017 C 0.5105(9) 0.6447(14) 0.3183(3) 0.250(13) Uani 1 1 d . . . . .
H01M H 0.456665 0.601105 0.322035 0.375 Uiso 1 1 calc GR . . . .
H01N H 0.545328 0.622706 0.314590 0.375 Uiso 1 1 calc GR . . . .
H01O H 0.508832 0.674505 0.303430 0.375 Uiso 1 1 calc GR . . . .
C019 C 0.5424(10) 0.8216(15) 0.3185(3) 0.243(12) Uani 1 1 d . . . . .
H01P H 0.489353 0.787313 0.311214 0.364 Uiso 1 1 calc GR . . . .
H01Q H 0.582949 0.833993 0.305387 0.364 Uiso 1 1 calc GR . . . .
H01R H 0.546210 0.871123 0.324667 0.364 Uiso 1 1 calc GR . . . .
N1 N 0.3616(11) 1.0046(9) 0.4785(3) 0.178(6) Uani 1 1 d . . . . .
N5 N 0.3740(12) 0.9584(10) 0.4646(3) 0.094(5) Uani 0.5 1 d . . . A 2
N10 N 0.3905(15) 0.9714(12) 0.4888(5) 0.129(7) Uani 0.5 1 d . . . A -2
Cl1 Cl 0.333333 0.666667 0.3017(5) 0.88(4) Uani 1 3 d S TU 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
Zr01 Zr01 3.3192(13) 2_665 ?
Zr01 Zr01 3.3192(13) 3_565 ?
Zr01 O004 2.203(5) . ?
Zr01 O005 2.087(3) . ?
Zr01 O007 2.256(5) 3_565 ?
Zr01 O009 2.113(5) 3_565 ?
Zr01 O009 2.120(5) . ?
Zr01 C00M 2.518(9) . ?
Zr01 C00P 2.559(9) . ?
Zr01 C00Q 2.531(10) . ?
Zr01 C00R 2.534(9) . ?
Zr01 C00U 2.555(9) . ?
Zr02 Zr02 3.3323(13) 2_665 ?
Zr02 Zr02 3.3323(13) 3_565 ?
Zr02 O003 2.088(3) . ?
Zr02 O006 2.217(5) . ?
Zr02 O008 2.115(5) . ?
Zr02 O008 2.117(5) 2_665 ?
Zr02 O00A 2.223(5) 3_565 ?
Zr02 C00G 2.579(7) . ?
Zr02 C00H 2.569(8) . ?
Zr02 C00L 2.580(8) . ?
Zr02 C00N 2.545(9) . ?
Zr02 C00O 2.563(8) . ?
O004 C00F 1.269(9) . ?
O006 C00J 1.245(9) . ?
O007 C00F 1.256(9) . ?
O00A C00J 1.248(9) . ?
C21 C20 1.383(10) . ?
C21 C00F 1.502(10) . ?
C21 C00K 1.386(10) . ?
C20 C00D 1.404(10) . ?
C20 N16 1.388(13) . ?
C00D C00E 1.391(10) . ?
C00D N12 1.386(17) . ?
C00E C00I 1.364(10) . ?
C00E C00J 1.506(10) . ?
C00G C00H 1.425(12) . ?
C00G C00L 1.395(12) . ?
C00G C00W 1.527(12) . ?
C00H C00N 1.426(12) . ?
C00H C00X 1.505(13) . ?
C00I C00K 1.390(10) . ?
C00L C00O 1.413(12) . ?
C00L C00T 1.513(12) . ?
C00M C00Q 1.364(15) . ?
C00M C00R 1.453(16) . ?
C00M C012 1.473(15) . ?
C00N C00O 1.391(13) . ?
C00N C010 1.515(12) . ?
C00O C00V 1.511(13) . ?
C00P C00R 1.390(17) . ?
C00P C00U 1.359(17) . ?
C00P C019 1.494(16) . ?
C00Q C00U 1.341(16) . ?
C00Q C013 1.518(16) . ?
C00R C015 1.433(16) . ?
Cl00 Cl00 1.77(3) 13_566 ?
C00U C017 1.536(17) . ?
N16 N5 1.175(18) . ?
N12 N10 1.29(3) . ?
N1 N5 1.244(19) . ?
N1 N10 1.15(2) . ?
N5 N10 1.28(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
Zr01 Zr01 Zr01 60.0 2_665 3_565 ?
O004 Zr01 Zr01 75.63(14) . 2_665 ?
O004 Zr01 Zr01 114.93(13) . 3_565 ?
O004 Zr01 O007 82.73(18) . 3_565 ?
O004 Zr01 C00M 80.5(3) . . ?
O004 Zr01 C00P 106.6(5) . . ?
O004 Zr01 C00Q 111.1(4) . . ?
O004 Zr01 C00R 77.7(3) . . ?
O004 Zr01 C00U 128.4(3) . . ?
O005 Zr01 Zr01 37.33(12) . 2_665 ?
O005 Zr01 Zr01 37.33(12) . 3_565 ?
O005 Zr01 O004 78.5(2) . . ?
O005 Zr01 O007 78.3(2) . 3_565 ?
O005 Zr01 O009 75.1(2) . . ?
O005 Zr01 O009 75.3(2) . 3_565 ?
O005 Zr01 C00M 151.9(3) . . ?
O005 Zr01 C00P 152.2(3) . . ?
O005 Zr01 C00Q 153.4(3) . . ?
O005 Zr01 C00R 151.8(2) . . ?
O005 Zr01 C00U 152.9(3) . . ?
O007 Zr01 Zr01 76.32(14) 3_565 3_565 ?
O007 Zr01 Zr01 114.55(13) 3_565 2_665 ?
O007 Zr01 C00M 80.7(3) 3_565 . ?
O007 Zr01 C00P 129.1(3) 3_565 . ?
O007 Zr01 C00Q 78.4(3) 3_565 . ?
O007 Zr01 C00R 113.1(4) 3_565 . ?
O007 Zr01 C00U 105.4(4) 3_565 . ?
O009 Zr01 Zr01 38.43(13) 3_565 3_565 ?
O009 Zr01 Zr01 38.29(14) . 2_665 ?
O009 Zr01 Zr01 86.04(14) . 3_565 ?
O009 Zr01 Zr01 86.14(14) 3_565 2_665 ?
O009 Zr01 O004 153.33(19) 3_565 . ?
O009 Zr01 O004 86.2(2) . . ?
O009 Zr01 O007 87.5(2) 3_565 3_565 ?
O009 Zr01 O007 152.76(19) . 3_565 ?
O009 Zr01 O009 91.4(3) 3_565 . ?
O009 Zr01 C00M 121.9(4) . . ?
O009 Zr01 C00M 122.3(4) 3_565 . ?
O009 Zr01 C00P 77.9(3) . . ?
O009 Zr01 C00P 98.8(4) 3_565 . ?
O009 Zr01 C00Q 128.8(3) . . ?
O009 Zr01 C00Q 91.0(4) 3_565 . ?
O009 Zr01 C00R 128.9(3) 3_565 . ?
O009 Zr01 C00R 88.5(4) . . ?
O009 Zr01 C00U 78.1(3) 3_565 . ?
O009 Zr01 C00U 101.0(4) . . ?
C00M Zr01 Zr01 149.4(4) . 2_665 ?
C00M Zr01 Zr01 150.0(4) . 3_565 ?
C00M Zr01 C00P 53.3(3) . . ?
C00M Zr01 C00Q 31.4(4) . . ?
C00M Zr01 C00R 33.4(4) . . ?
C00M Zr01 C00U 52.2(4) . . ?
C00P Zr01 Zr01 134.2(4) . 3_565 ?
C00P Zr01 Zr01 116.2(2) . 2_665 ?
C00Q Zr01 Zr01 123.2(3) . 3_565 ?
C00Q Zr01 Zr01 166.5(3) . 2_665 ?
C00Q Zr01 C00P 51.2(3) . . ?
C00Q Zr01 C00R 52.4(4) . . ?
C00Q Zr01 C00U 30.6(4) . . ?
C00R Zr01 Zr01 165.8(4) . 3_565 ?
C00R Zr01 Zr01 120.8(3) . 2_665 ?
C00R Zr01 C00P 31.7(4) . . ?
C00R Zr01 C00U 51.9(4) . . ?
C00U Zr01 Zr01 116.5(3) . 3_565 ?
C00U Zr01 Zr01 136.2(4) . 2_665 ?
C00U Zr01 C00P 30.8(4) . . ?
Zr02 Zr02 Zr02 60.0 2_665 3_565 ?
O003 Zr02 Zr02 37.08(11) . 2_665 ?
O003 Zr02 Zr02 37.08(11) . 3_565 ?
O003 Zr02 O006 77.6(2) . . ?
O003 Zr02 O008 74.55(19) . 2_665 ?
O003 Zr02 O008 74.60(19) . . ?
O003 Zr02 O00A 78.5(2) . 3_565 ?
O003 Zr02 C00G 153.5(3) . . ?
O003 Zr02 C00H 151.9(2) . . ?
O003 Zr02 C00L 152.7(3) . . ?
O003 Zr02 C00N 151.0(3) . . ?
O003 Zr02 C00O 151.4(2) . . ?
O006 Zr02 Zr02 75.30(14) . 2_665 ?
O006 Zr02 Zr02 113.55(14) . 3_565 ?
O006 Zr02 O00A 82.8(2) . 3_565 ?
O006 Zr02 C00G 128.8(3) . . ?
O006 Zr02 C00H 110.4(3) . . ?
O006 Zr02 C00L 106.5(3) . . ?
O006 Zr02 C00N 79.6(3) . . ?
O006 Zr02 C00O 77.6(2) . . ?
O008 Zr02 Zr02 85.73(14) 2_665 3_565 ?
O008 Zr02 Zr02 38.09(14) . 3_565 ?
O008 Zr02 Zr02 38.04(14) 2_665 2_665 ?
O008 Zr02 Zr02 85.77(14) . 2_665 ?
O008 Zr02 O006 151.6(2) . . ?
O008 Zr02 O006 87.0(2) 2_665 . ?
O008 Zr02 O008 91.0(3) . 2_665 ?
O008 Zr02 O00A 86.2(2) . 3_565 ?
O008 Zr02 O00A 152.7(2) 2_665 3_565 ?
O008 Zr02 C00G 101.7(3) 2_665 . ?
O008 Zr02 C00G 79.4(2) . . ?
O008 Zr02 C00H 131.3(2) 2_665 . ?
O008 Zr02 C00H 92.1(3) . . ?
O008 Zr02 C00L 78.7(2) 2_665 . ?
O008 Zr02 C00L 100.9(3) . . ?
O008 Zr02 C00N 124.4(3) . . ?
O008 Zr02 C00N 121.9(3) 2_665 . ?
O008 Zr02 C00O 130.8(2) . . ?
O008 Zr02 C00O 90.3(3) 2_665 . ?
O00A Zr02 Zr02 75.36(14) 3_565 3_565 ?
O00A Zr02 Zr02 114.65(14) 3_565 2_665 ?
O00A Zr02 C00G 104.5(3) 3_565 . ?
O00A Zr02 C00H 76.0(2) 3_565 . ?
O00A Zr02 C00L 128.5(2) 3_565 . ?
O00A Zr02 C00N 81.1(3) 3_565 . ?
O00A Zr02 C00O 112.0(3) 3_565 . ?
C00G Zr02 Zr02 136.9(2) . 2_665 ?
C00G Zr02 Zr02 117.4(2) . 3_565 ?
C00G Zr02 C00L 31.4(3) . . ?
C00H Zr02 Zr02 168.87(19) . 2_665 ?
C00H Zr02 Zr02 123.0(2) . 3_565 ?
C00H Zr02 C00G 32.1(3) . . ?
C00H Zr02 C00L 53.0(3) . . ?
C00L Zr02 Zr02 136.0(2) . 3_565 ?
C00L Zr02 Zr02 116.7(2) . 2_665 ?
C00N Zr02 Zr02 151.0(2) . 3_565 ?
C00N Zr02 Zr02 147.9(2) . 2_665 ?
C00N Zr02 C00G 52.8(3) . . ?
C00N Zr02 C00H 32.4(3) . . ?
C00N Zr02 C00L 52.7(3) . . ?
C00N Zr02 C00O 31.6(3) . . ?
C00O Zr02 Zr02 121.5(2) . 2_665 ?
C00O Zr02 Zr02 167.9(2) . 3_565 ?
C00O Zr02 C00G 52.3(3) . . ?
C00O Zr02 C00H 53.0(3) . . ?
C00O Zr02 C00L 31.9(3) . . ?
Zr02 O003 Zr02 105.8(2) 2_665 3_565 ?
Zr02 O003 Zr02 105.8(2) 2_665 . ?
Zr02 O003 Zr02 105.8(2) 3_565 . ?
C00F O004 Zr01 128.5(5) . . ?
Zr01 O005 Zr01 105.3(2) 2_665 3_565 ?
Zr01 O005 Zr01 105.3(2) 3_565 . ?
Zr01 O005 Zr01 105.3(2) 2_665 . ?
C00J O006 Zr02 128.7(5) . . ?
C00F O007 Zr01 125.7(5) . 2_665 ?
Zr02 O008 Zr02 103.9(2) . 3_565 ?
Zr01 O009 Zr01 103.3(2) 2_665 . ?
C00J O00A Zr02 127.7(5) . 2_665 ?
C20 C21 C00F 123.4(7) . . ?
C20 C21 C00K 119.4(7) . . ?
C00K C21 C00F 117.1(7) . . ?
C21 C20 C00D 119.3(7) . . ?
C21 C20 N16 122.0(8) . . ?
N16 C20 C00D 118.7(8) . . ?
C00E C00D C20 121.0(7) . . ?
N12 C00D C20 115.4(9) . . ?
N12 C00D C00E 123.0(9) . . ?
C00D C00E C00J 121.5(7) . . ?
C00I C00E C00D 118.5(7) . . ?
C00I C00E C00J 119.8(7) . . ?
O004 C00F C21 115.9(7) . . ?
O007 C00F O004 125.0(7) . . ?
O007 C00F C21 119.1(7) . . ?
C00H C00G Zr02 73.5(4) . . ?
C00H C00G C00W 125.3(9) . . ?
C00L C00G Zr02 74.3(5) . . ?
C00L C00G C00H 109.0(8) . . ?
C00L C00G C00W 125.5(9) . . ?
C00W C00G Zr02 122.3(6) . . ?
C00G C00H Zr02 74.3(5) . . ?
C00G C00H C00N 106.1(8) . . ?
C00G C00H C00X 126.3(10) . . ?
C00N C00H Zr02 72.9(5) . . ?
C00N C00H C00X 127.5(9) . . ?
C00X C00H Zr02 121.1(6) . . ?
C00E C00I C00K 121.4(7) . . ?
O006 C00J O00A 124.7(7) . . ?
O006 C00J C00E 118.0(7) . . ?
O00A C00J C00E 117.3(7) . . ?
C21 C00K C00I 120.2(7) . . ?
C00G C00L Zr02 74.3(5) . . ?
C00G C00L C00O 107.7(8) . . ?
C00G C00L C00T 124.7(9) . . ?
C00O C00L Zr02 73.4(5) . . ?
C00O C00L C00T 127.3(10) . . ?
C00T C00L Zr02 122.7(6) . . ?
C00Q C00M Zr01 74.9(6) . . ?
C00Q C00M C00R 105.0(9) . . ?
C00Q C00M C012 125.0(15) . . ?
C00R C00M Zr01 73.9(5) . . ?
C00R C00M C012 129.8(16) . . ?
C012 C00M Zr01 120.3(7) . . ?
C00H C00N Zr02 74.7(5) . . ?
C00H C00N C010 125.3(10) . . ?
C00O C00N Zr02 74.9(5) . . ?
C00O C00N C00H 108.7(8) . . ?
C00O C00N C010 125.9(10) . . ?
C010 C00N Zr02 119.4(6) . . ?
C00L C00O Zr02 74.7(5) . . ?
C00L C00O C00V 122.5(10) . . ?
C00N C00O Zr02 73.5(5) . . ?
C00N C00O C00L 108.5(8) . . ?
C00N C00O C00V 129.0(10) . . ?
C00V C00O Zr02 118.5(6) . . ?
C00R C00P Zr01 73.2(6) . . ?
C00R C00P C019 121.9(18) . . ?
C00U C00P Zr01 74.5(6) . . ?
C00U C00P C00R 108.3(11) . . ?
C00U C00P C019 129.7(18) . . ?
C019 C00P Zr01 121.6(7) . . ?
C00M C00Q Zr01 73.8(6) . . ?
C00M C00Q C013 123.8(15) . . ?
C00U C00Q Zr01 75.7(6) . . ?
C00U C00Q C00M 111.1(11) . . ?
C00U C00Q C013 125.0(17) . . ?
C013 C00Q Zr01 118.5(7) . . ?
C00M C00R Zr01 72.7(5) . . ?
C00P C00R Zr01 75.1(6) . . ?
C00P C00R C00M 106.5(9) . . ?
C00P C00R C015 127.3(19) . . ?
C015 C00R Zr01 119.6(7) . . ?
C015 C00R C00M 126.2(18) . . ?
C00P C00U Zr01 74.7(6) . . ?
C00P C00U C017 120.6(17) . . ?
C00Q C00U Zr01 73.7(6) . . ?
C00Q C00U C00P 109.1(11) . . ?
C00Q C00U C017 130.1(18) . . ?
C017 C00U Zr01 121.1(7) . . ?
N5 N16 C20 118.3(11) . . ?
N10 N12 C00D 117.6(16) . . ?
N10 N1 N5 64.5(14) . . ?
N16 N5 N1 177(2) . . ?
N16 N5 N10 125.6(18) . . ?
N1 N5 N10 54.3(13) . . ?
N1 N10 N12 168(3) . . ?
N1 N10 N5 61.2(16) . . ?
N5 N10 N12 122(2) . . ?

_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 0.000 0.000 0.500 1252.6 28.7 None
2 0.333 0.667 0.167 1252.6 28.7 ?
3 -0.333 0.333 0.833 1252.6 28.7 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.164
_oxdiff_exptl_absorpt_empirical_full_min 0.580
