#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:06:50 +0300 (Fri, 05 May 2023) $
#$Revision: 283028 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131500.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131500
loop_
_publ_author_name
'Nakajo, Toshinobu'
'Kusaka, Shinpei'
'Hiraoka, Haruka'
'Nomura, Kohei'
'Matsubara, Noriaki'
'Baba, Rintaro'
'Yoshida, Yuki'
'Nakamoto, Kosuke'
'Honma, Masakazu'
'Iguchi, Hiroaki'
'Uchihashi, Takayuki'
'Abe, Hiroshi'
'Matsuda, Ryotaro'
_publ_section_title
;
 Creation of single molecular conjugates of metal-organic cages and DNA.
;
_journal_issue                   33
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4974
_journal_page_last               4977
_journal_paper_doi               10.1039/d3cc00460k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C84 H96 N9 O20 Zr6, 1(Cl2)'
_chemical_formula_sum            'C84 H96 Cl2 N9 O20 Zr6'
_chemical_formula_weight         2169.91
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.9840(10)
_cell_length_b                   18.9840(10)
_cell_length_c                   51.415(2)
_cell_measurement_reflns_used    11592
_cell_measurement_temperature    297
_cell_measurement_theta_max      22.3860
_cell_measurement_theta_min      2.1910
_cell_volume                     16047.1(13)
_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)'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       plate
_exptl_crystal_F_000             6582
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.124
_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_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1963
_refine_ls_R_factor_gt           0.0772
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3508
_reflns_number_total             8823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00460k3.cif
_cod_data_source_block           20220803_cps-mop-tere-n3_auto
_cod_depositor_comments
'Adding full bibliography for 7131499--7131500.cif.'
_cod_original_cell_volume        16047.2(18)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7131500
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.987
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
;
_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
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'
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 . .
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'
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) . . ?
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_
_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 ?
