#------------------------------------------------------------------------------
#$Date: 2019-03-01 01:27:00 +0200 (Fri, 01 Mar 2019) $
#$Revision: 213903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/06/1550671.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_1550671
loop_
_publ_author_name
'Kong, Xiang-Jing'
'He, Tao'
'Zhang, Yongzheng'
'Wu, Xue-Qian'
'Wang, Si-Nan'
'Xu, Ming-Ming'
'Si, Guang-Rui'
'Li, Jian-Rong Jeff'
_publ_section_title
;
 Constructing New Metal-Organic Frameworks with Complicated Ligands
 Generated from “One-Pot” In Situ Reactions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00178F
_journal_year                    2019
_chemical_formula_moiety         '0.06(C384 H208 B48 O320 Zr48)'
_chemical_formula_sum            'C24 H13 B3 O20 Zr3'
_chemical_formula_weight         927.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-01-04 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   40.5746(8)
_cell_length_b                   40.5746(8)
_cell_length_c                   17.0198(4)
_cell_measurement_reflns_used    3288
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      62.6430
_cell_measurement_theta_min      4.1440
_cell_volume                     28019.7(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -82.00   1.00   30.00    --  -42.06-138.00-103.00   26
  2  ω    -96.00  -2.00   1.00   30.00    --  -42.06 125.00 -90.00   94
  3  ω    102.00 128.00   1.00   60.00    --  107.13 125.00 150.00   26
  4  ω    113.00 178.00   1.00   60.00    --  107.13 125.00 -90.00   65
  5  ω     97.00 140.00   1.00   60.00    --  107.13 125.00-120.00   43
  6  ω     87.00 167.00   1.00   60.00    --  107.13  45.00 -30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0139905000
_diffrn_orient_matrix_UB_12      -0.0115258000
_diffrn_orient_matrix_UB_13      0.0795330000
_diffrn_orient_matrix_UB_21      0.0035827000
_diffrn_orient_matrix_UB_22      0.0361623000
_diffrn_orient_matrix_UB_23      0.0262934000
_diffrn_orient_matrix_UB_31      -0.0351138000
_diffrn_orient_matrix_UB_32      -0.0009519000
_diffrn_orient_matrix_UB_33      0.0343121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.581
_diffrn_reflns_theta_max         66.581
_diffrn_reflns_theta_min         3.560
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark colourless'
_exptl_crystal_density_diffrn    0.879
_exptl_crystal_description       block
_exptl_crystal_F_000             7232
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.153
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6381
_refine_ls_number_restraints     226
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2872
_refine_ls_wR_factor_ref         0.3466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3714
_reflns_number_total             6381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00178f2.cif
_cod_data_source_block           BUT-108(Zr)
_cod_original_cell_volume        28019.7(13)
_cod_database_code               1550671
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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   0.858
_shelx_estimated_absorpt_t_min   0.797
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Fixed Sof: O9(0.5) C8(0.5) C10(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3), C13(H13), C4(H4), C12(H12), C9(H9)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.579
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Zr2 Zr 0.72925(2) 0.29308(3) 0.84091(5) 0.0900(4) Uani 1 1 d . U .
Zr1 Zr 0.69608(2) 0.250000 0.68242(8) 0.0974(6) Uani 1 2 d S TU P
O2 O 0.67834(14) 0.3106(2) 0.8264(4) 0.094(2) Uani 1 1 d . U .
O1 O 0.65639(14) 0.2833(2) 0.7238(5) 0.100(2) Uani 1 1 d . U .
O7 O 0.7429(2) 0.250000 0.6229(8) 0.115(3) Uani 1 2 d S TU P
O3 O 0.72380(16) 0.2925(3) 0.7152(5) 0.128(3) Uani 1 1 d . U .
O12 O 0.5265(3) 0.45427(16) 1.3022(4) 0.117(3) Uani 1 1 d . U .
O11 O 0.5290(2) 0.3855(3) 0.9150(6) 0.155(4) Uani 1 1 d . U .
O5 O 0.7330(2) 0.3456(3) 0.8208(6) 0.133(3) Uani 1 1 d . U .
C2 C 0.6231(2) 0.3192(3) 0.7963(7) 0.092(3) Uani 1 1 d . U .
C7 C 0.5959(2) 0.3130(3) 0.7495(6) 0.085(3) Uani 1 1 d . U .
H7 H 0.597697 0.298228 0.707925 0.102 Uiso 1 1 calc R . .
C6 C 0.5659(2) 0.3285(3) 0.7639(6) 0.086(3) Uani 1 1 d . U .
H6 H 0.547911 0.323780 0.731963 0.103 Uiso 1 1 calc R . .
C1 C 0.6550(2) 0.3038(3) 0.7808(7) 0.093(3) Uani 1 1 d . U .
C15 C 0.500000 0.4483(4) 1.2651(9) 0.113(5) Uani 1 2 d S TU P
O4 O 0.7034(4) 0.250000 0.8051(8) 0.132(3) Uani 1 2 d S TU P
C5 C 0.5622(3) 0.3511(3) 0.8253(6) 0.096(3) Uani 1 1 d . U .
C14 C 0.500000 0.4337(4) 1.1901(10) 0.119(5) Uani 1 2 d S TU P
C3 C 0.6196(3) 0.3409(4) 0.8562(8) 0.129(5) Uani 1 1 d . U .
H3 H 0.637551 0.344777 0.889012 0.154 Uiso 1 1 calc R . .
C13 C 0.5284(5) 0.4260(4) 1.1521(8) 0.151(6) Uani 1 1 d . U .
H13 H 0.548302 0.429540 1.177795 0.181 Uiso 1 1 calc R . .
C11 C 0.500000 0.4042(5) 1.0450(10) 0.119(5) Uani 1 2 d S TU P
C4 C 0.5904(3) 0.3575(4) 0.8703(8) 0.141(5) Uani 1 1 d . U .
H4 H 0.589522 0.373087 0.910229 0.169 Uiso 1 1 calc R . .
C12 C 0.5292(4) 0.4130(4) 1.0774(9) 0.146(6) Uani 1 1 d . U .
H12 H 0.548878 0.410465 1.050214 0.175 Uiso 1 1 calc R . .
O6 O 0.7573(2) 0.3163(2) 0.9378(4) 0.107(2) Uani 1 1 d . U .
O8 O 0.6833(2) 0.2810(4) 0.5824(5) 0.150(4) Uani 1 1 d . U .
B2 B 0.500000 0.3905(7) 0.9500(13) 0.126(7) Uani 1 2 d S TU P
O10 O 0.500000 0.35720(18) 0.8148(4) 0.0592(17) Uani 1 2 d S TU P
O9 O 0.6553(3) 0.2852(3) 0.4724(8) 0.079(3) Uani 0.5 1 d . U .
C8 C 0.6577(5) 0.2690(6) 0.5364(10) 0.085(5) Uani 0.5 1 d . U .
B1 B 0.5292(4) 0.3693(5) 0.8414(9) 0.127(5) Uani 1 1 d . U .
C9 C 0.750000 0.3550(6) 0.750000 0.131(5) Uani 1 2 d S TU P
H9 H 0.750001 0.377922 0.750000 0.157 Uiso 1 2 calc RS T P
C10 C 0.7938(8) 0.3131(8) 0.9550(18) 0.132(9) Uani 0.5 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
Zr2 Zr2 Zr2 90.0 29 5_656
Zr2 Zr2 Zr1 60.23(2) 29 25_656
Zr1 Zr2 Zr2 60.31(3) . 5_656
Zr1 Zr2 Zr2 59.31(3) 25_656 5_656
Zr1 Zr2 Zr2 59.89(2) . 29
Zr1 Zr2 Zr1 89.77(4) . 25_656
O2 Zr2 Zr2 108.8(2) . 29
O2 Zr2 Zr2 110.50(18) . 5_656
O2 Zr2 Zr1 73.2(2) . .
O2 Zr2 Zr1 163.0(2) . 25_656
O2 Zr2 O6 115.4(3) . .
O7 Zr2 Zr2 36.4(3) 25_656 29
O7 Zr2 Zr2 90.0(3) 25_656 5_656
O7 Zr2 Zr1 35.3(2) 25_656 25_656
O7 Zr2 Zr1 91.0(3) 25_656 .
O7 Zr2 O2 141.4(3) 25_656 .
O7 Zr2 O12 76.0(4) 25_656 7_547
O7 Zr2 O6 82.2(4) 25_656 .
O3 Zr2 Zr2 34.46(17) . 5_656
O3 Zr2 Zr2 89.3(3) 5_656 29
O3 Zr2 Zr2 34.8(2) 5_656 5_656
O3 Zr2 Zr2 89.3(3) . 29
O3 Zr2 Zr1 35.4(3) . .
O3 Zr2 Zr1 89.6(3) 5_656 .
O3 Zr2 Zr1 34.3(3) 5_656 25_656
O3 Zr2 Zr1 88.3(2) . 25_656
O3 Zr2 O2 78.2(3) . .
O3 Zr2 O2 142.5(3) 5_656 .
O3 Zr2 O7 69.6(4) 5_656 25_656
O3 Zr2 O7 109.0(4) . 25_656
O3 Zr2 O3 69.3(4) 5_656 .
O3 Zr2 O12 140.9(3) . 7_547
O3 Zr2 O12 141.5(3) 5_656 7_547
O3 Zr2 O5 83.0(4) 5_656 .
O3 Zr2 O5 82.0(4) . .
O3 Zr2 O6 143.0(3) . .
O3 Zr2 O6 83.0(4) 5_656 .
O12 Zr2 Zr2 72.1(3) 7_547 29
O12 Zr2 Zr2 162.1(3) 7_547 5_656
O12 Zr2 Zr1 109.8(2) 7_547 25_656
O12 Zr2 Zr1 108.1(3) 7_547 .
O12 Zr2 O2 76.0(3) 7_547 .
O12 Zr2 O6 75.6(3) 7_547 .
O5 Zr2 Zr2 80.1(3) . 5_656
O5 Zr2 Zr2 170.1(3) . 29
O5 Zr2 Zr1 114.3(2) . 25_656
O5 Zr2 Zr1 113.5(2) . .
O5 Zr2 O2 74.3(3) . .
O5 Zr2 O7 143.2(3) . 25_656
O5 Zr2 O12 117.8(4) . 7_547
O5 Zr2 O6 70.2(3) . .
O4 Zr2 Zr2 34.7(3) . 29
O4 Zr2 Zr2 89.1(4) . 5_656
O4 Zr2 Zr1 89.1(4) . 25_656
O4 Zr2 Zr1 34.5(4) . .
O4 Zr2 O2 76.7(4) . .
O4 Zr2 O7 71.1(4) . 25_656
O4 Zr2 O3 69.8(4) . .
O4 Zr2 O3 107.6(5) . 5_656
O4 Zr2 O12 75.9(5) . 7_547
O4 Zr2 O5 143.0(4) . .
O4 Zr2 O6 144.7(4) . .
O6 Zr2 Zr2 115.2(2) . 29
O6 Zr2 Zr2 114.1(2) . 5_656
O6 Zr2 Zr1 171.3(2) . .
O6 Zr2 Zr1 81.5(2) . 25_656
Zr2 Zr1 Zr2 60.38(3) 29 25_656
Zr2 Zr1 Zr2 90.23(4) 29 5_656
Zr2 Zr1 Zr2 60.39(3) . 5_656
Zr2 Zr1 Zr2 60.22(4) . 29
Zr2 Zr1 Zr2 90.23(4) . 25_656
Zr2 Zr1 Zr2 59.55(4) 5_656 25_656
O1 Zr1 Zr2 109.9(2) 29 .
O1 Zr1 Zr2 164.5(2) . 25_656
O1 Zr1 Zr2 111.0(2) . 5_656
O1 Zr1 Zr2 164.5(2) 29 5_656
O1 Zr1 Zr2 111.0(2) 29 25_656
O1 Zr1 Zr2 74.3(2) . .
O1 Zr1 Zr2 74.3(2) 29 29
O1 Zr1 Zr2 109.9(2) . 29
O1 Zr1 O1 75.1(4) . 29
O7 Zr1 Zr2 91.4(3) . .
O7 Zr1 Zr2 35.7(2) . 25_656
O7 Zr1 Zr2 35.7(2) . 5_656
O7 Zr1 Zr2 91.4(3) . 29
O7 Zr1 O1 142.2(2) . .
O7 Zr1 O1 142.2(2) . 29
O7 Zr1 O8 80.9(4) . 29
O7 Zr1 O8 80.9(4) . .
O3 Zr1 Zr2 89.9(3) 29 .
O3 Zr1 Zr2 35.7(3) . .
O3 Zr1 Zr2 34.3(2) . 5_656
O3 Zr1 Zr2 90.0(3) . 29
O3 Zr1 Zr2 35.7(3) 29 29
O3 Zr1 Zr2 88.7(2) . 25_656
O3 Zr1 Zr2 88.7(2) 29 5_656
O3 Zr1 Zr2 34.3(2) 29 25_656
O3 Zr1 O1 142.5(3) . 29
O3 Zr1 O1 142.5(3) 29 .
O3 Zr1 O1 78.9(3) 29 29
O3 Zr1 O1 78.9(3) . .
O3 Zr1 O7 70.0(3) . .
O3 Zr1 O7 70.0(3) 29 .
O3 Zr1 O3 107.8(5) 29 .
O3 Zr1 O8 82.1(5) . .
O3 Zr1 O8 82.1(5) 29 29
O3 Zr1 O8 142.8(3) 29 .
O3 Zr1 O8 142.8(3) . 29
O4 Zr1 Zr2 89.4(4) . 5_656
O4 Zr1 Zr2 34.8(2) . 29
O4 Zr1 Zr2 89.4(4) . 25_656
O4 Zr1 Zr2 34.8(2) . .
O4 Zr1 O1 77.8(4) . 29
O4 Zr1 O1 77.8(4) . .
O4 Zr1 O7 110.0(6) . .
O4 Zr1 O3 70.5(4) . .
O4 Zr1 O3 70.5(4) . 29
O4 Zr1 O8 143.8(3) . .
O4 Zr1 O8 143.8(3) . 29
O8 Zr1 Zr2 80.2(3) 29 25_656
O8 Zr1 Zr2 80.2(3) . 5_656
O8 Zr1 Zr2 170.4(3) 29 .
O8 Zr1 Zr2 113.7(2) . 25_656
O8 Zr1 Zr2 170.4(3) . 29
O8 Zr1 Zr2 114.0(4) . .
O8 Zr1 Zr2 113.7(2) 29 5_656
O8 Zr1 Zr2 114.0(4) 29 29
O8 Zr1 O1 115.3(4) 29 .
O8 Zr1 O1 74.0(3) 29 29
O8 Zr1 O1 74.0(3) . .
O8 Zr1 O1 115.3(4) . 29
O8 Zr1 O8 70.5(7) 29 .
C1 O2 Zr2 135.1(7) . .
C1 O1 Zr1 131.9(6) . .
Zr2 O7 Zr2 107.2(5) 5_656 25_656
Zr1 O7 Zr2 109.0(4) . 5_656
Zr1 O7 Zr2 109.0(4) . 25_656
Zr2 O3 Zr2 110.7(4) 5_656 .
Zr2 O3 Zr1 111.3(4) 5_656 .
Zr1 O3 Zr2 108.9(4) . .
C15 O12 Zr2 139.7(9) . 7_547
B2 O11 B1 118.0(12) . .
C9 O5 Zr2 115.3(13) . .
C7 C2 C1 121.7(10) . .
C3 C2 C7 118.0(9) . .
C3 C2 C1 120.2(10) . .
C2 C7 C6 120.9(9) . .
C7 C6 C5 121.4(9) . .
O2 C1 O1 125.4(10) . .
O2 C1 C2 117.7(11) . .
O1 C1 C2 116.8(9) . .
O12 C15 O12 115.5(14) 22_655 .
O12 C15 C14 122.2(7) . .
O12 C15 C14 122.2(7) 22_655 .
Zr2 O4 Zr2 110.5(6) . 29
Zr1 O4 Zr2 110.7(5) . 29
Zr1 O4 Zr2 110.7(5) . .
C6 C5 C4 116.2(10) . .
C6 C5 B1 122.3(9) . .
C4 C5 B1 121.4(10) . .
C13 C14 C15 122.0(8) . .
C13 C14 C15 122.0(8) 22_655 .
C13 C14 C13 116.0(17) 22_655 .
C2 C3 C4 122.3(10) . .
C14 C13 C12 123.2(16) . .
C12 C11 C12 122.0(17) . 22_655
C12 C11 B2 118.1(10) 22_655 .
C12 C11 B2 118.1(10) . .
C3 C4 C5 121.0(11) . .
C11 C12 C13 117.2(17) . .
C10 O6 Zr2 127.6(14) . .
C8 O8 Zr1 114.5(12) . .
C8 O8 C10 117.4(14) . 5_656
C10 O8 Zr1 126.7(10) 5_656 .
O11 B2 O11 123.8(17) 22_655 .
O11 B2 C11 118.1(9) . .
O11 B2 C11 118.1(9) 22_655 .
B1 O10 B1 121.1(13) 22_655 .
C8 O9 B1 119.8(14) . 7_546
O8 C8 C8 110.5(11) . 29
O9 C8 O8 111.0(18) . .
O9 C8 C8 121.0(12) . 29
O11 B1 C5 112.3(9) . .
O11 B1 O9 99.0(13) . 7_546
C5 B1 O9 99.1(13) . 7_546
O10 B1 O11 117.3(12) . .
O10 B1 C5 121.4(12) . .
O10 B1 O9 102.0(10) . 7_546
O5 C9 O5 149(2) . 5_656
O6 C10 O8 121.4(18) . 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr2 Zr2 3.496(2) 29
Zr2 Zr2 3.5231(17) 5_656
Zr2 Zr1 3.4847(15) .
Zr2 Zr1 3.5203(12) 25_656
Zr2 O2 2.198(6) .
Zr2 O7 2.171(7) 25_656
Zr2 O3 2.151(9) .
Zr2 O3 2.131(6) 5_656
Zr2 O12 2.188(8) 7_547
Zr2 O5 2.163(11) .
Zr2 O4 2.127(8) .
Zr2 O6 2.215(8) .
Zr1 O1 2.217(7) 29
Zr1 O1 2.217(7) .
Zr1 O7 2.152(9) .
Zr1 O3 2.132(10) 29
Zr1 O3 2.132(10) .
Zr1 O4 2.109(13) .
Zr1 O8 2.179(10) 29
Zr1 O8 2.179(10) .
O2 C1 1.253(12) .
O1 C1 1.280(13) .
O12 C15 1.270(12) .
O11 B2 1.335(13) .
O11 B1 1.414(14) .
O5 C9 1.441(10) .
C2 C7 1.382(14) .
C2 C1 1.462(14) .
C2 C3 1.355(16) .
C7 C6 1.394(13) .
C6 C5 1.398(13) .
C15 C14 1.41(2) .
C5 C4 1.401(15) .
C5 B1 1.555(16) .
C14 C13 1.359(17) 22_655
C14 C13 1.359(17) .
C3 C4 1.384(16) .
C13 C12 1.376(17) .
C11 C12 1.353(17) .
C11 C12 1.353(17) 22_655
C11 B2 1.71(3) .
O6 C10 1.51(3) .
O8 C8 1.39(2) .
O8 C10 1.72(4) 5_656
O10 B1 1.359(15) 22_655
O10 B1 1.359(15) .
O9 C8 1.28(2) .
O9 B1 1.84(2) 7_546
C8 C8 1.54(5) 29
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
1 -0.172 -0.252 -0.700 17865.3 3001.6
