#------------------------------------------------------------------------------
#$Date: 2023-05-05 01:56:56 +0300 (Fri, 05 May 2023) $
#$Revision: 283003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712947.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_7712947
loop_
_publ_author_name
'Zhu, Yi-Jie'
'Wang, Jun-Jie'
'Li, Jun-Yu'
'Zhang, Teng'
_publ_section_title
;
 A Metal--Organic Framework-Supported Dinuclear Iron Catalyst for
 Hydroboration of Carbonyl Compounds
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01109G
_journal_year                    2023
_chemical_formula_moiety         'C60 H48 N16 O32 Zr6, 24[C3H7NO]'
_chemical_formula_sum            'C132 H216 N40 O56 Zr6'
_chemical_formula_weight         3806.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.786(3)
_cell_length_b                   13.9537(15)
_cell_length_c                   24.406(2)
_cell_measurement_reflns_used    3073
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.472
_cell_measurement_theta_min      2.561
_cell_volume                     10824.8(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.03
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.1067
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35104
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.554
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0714 after correction.
The Ratio of minimum to maximum transmission is 0.7137.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         7973
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0688
_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)+(0.1188P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4748
_reflns_number_total             7973
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01109g2.cif
_cod_data_source_block           mo_zyj1_0ma
_cod_database_code               7712947
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
3. Others
 Fixed Sof: H2A(0.5) H3C(0.5)
4.a Rotating group:
 O3(H3A,H3B), O7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C10(H10), C2(H2), C5(H5), C11(H11), C3(H3), N2(H2A), N3(H3C)
4.c Fitted hexagon refined as free rotating group:
 C4(C6,C8,C10,N1,C12), C15(C2,N4,C9,C5,C11)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 1898 electrons were 
found in a volume of 8056Å³ in 1 void per unit cell. 
This is consistent with the presence of 
24[C3H7NO] per Formula Unit 
which account for 1920 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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
Zr1 Zr 0.56808(3) 0.41983(7) 0.500000 0.0390(3) Uani 1 2 d S T P . .
Zr2 Zr 0.52564(2) 0.61239(5) 0.42740(3) 0.0440(2) Uani 1 1 d . . . . .
O1 O 0.49262(19) 0.6544(5) 0.500000 0.060(2) Uani 1 2 d S T P . .
O4 O 0.5567(2) 0.5725(5) 0.500000 0.067(2) Uani 1 2 d S T P . .
O6 O 0.61833(13) 0.4668(4) 0.5539(2) 0.0501(12) Uani 1 1 d . . . . .
O8 O 0.97792(14) 0.7780(4) 0.8957(2) 0.0630(15) Uani 1 1 d . . . . .
O9 O 0.59214(16) 0.5894(4) 0.6018(2) 0.0638(15) Uani 1 1 d . . . . .
O5 O 0.91986(14) 0.7958(3) 0.9464(2) 0.0555(13) Uani 1 1 d . . . . .
O3 O 0.52550(17) 0.6056(4) 0.3386(2) 0.0744(16) Uani 1 1 d . . . . .
H3A H 0.507208 0.567422 0.315073 0.112 Uiso 1 1 d R U . . .
H3B H 0.543450 0.639621 0.312533 0.112 Uiso 1 1 d R U . . .
O7 O 0.55640(14) 0.7521(4) 0.4293(2) 0.0680(16) Uani 1 1 d . . . . .
H7A H 0.545247 0.810705 0.440873 0.102 Uiso 1 1 d R U . . .
H7B H 0.583894 0.767228 0.418789 0.102 Uiso 1 1 d R U . . .
O2 O 0.53330(18) 0.4613(4) 0.4264(3) 0.099(2) Uani 1 1 d . . . . .
C1 C 0.9411(2) 0.7627(6) 0.9054(3) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.84458(11) 0.6824(4) 0.8286(3) 0.067(2) Uani 1 1 d G . . . .
H4 H 0.814999 0.691767 0.830091 0.081 Uiso 1 1 calc R U . . .
C6 C 0.87036(14) 0.7238(4) 0.8681(2) 0.091(3) Uani 1 1 d G . . . .
H6 H 0.858396 0.761490 0.896492 0.109 Uiso 1 1 calc R U . . .
C8 C 0.91364(13) 0.7101(4) 0.8659(2) 0.068(2) Uani 1 1 d G . . . .
C10 C 0.93115(11) 0.6550(5) 0.8243(3) 0.101(4) Uani 1 1 d G . . . .
H10 H 0.960730 0.645649 0.822813 0.121 Uiso 1 1 calc R U . . .
N1 N 0.90537(17) 0.6136(5) 0.7848(2) 0.147(4) Uani 1 1 d G U . . .
C12 C 0.86209(16) 0.6273(5) 0.7870(2) 0.116(4) Uani 1 1 d G . . . .
C14 C 0.6200(2) 0.5325(7) 0.5896(3) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.66205(14) 0.5395(4) 0.6166(2) 0.065(2) Uani 1 1 d G . . . .
C2 C 0.69433(16) 0.4770(4) 0.6026(3) 0.115(4) Uani 1 1 d G . . . .
H2 H 0.690268 0.431314 0.574227 0.138 Uiso 1 1 calc R U . . .
N4 N 0.73255(14) 0.4811(5) 0.6302(3) 0.155(4) Uani 1 1 d G U . . .
C9 C 0.73849(14) 0.5479(5) 0.6717(3) 0.110(4) Uani 1 1 d G . . . .
C5 C 0.70621(18) 0.6105(5) 0.6857(3) 0.106(4) Uani 1 1 d G . . . .
H5 H 0.710269 0.656136 0.714120 0.127 Uiso 1 1 calc R U . . .
C11 C 0.66799(15) 0.6063(4) 0.6582(3) 0.117(4) Uani 1 1 d G . . . .
H11 H 0.645924 0.649094 0.667712 0.141 Uiso 1 1 calc R U . . .
C3 C 0.7908(3) 0.6099(7) 0.7413(4) 0.088(3) Uani 1 1 d . . . . .
H3 H 0.774110 0.653289 0.761940 0.105 Uiso 1 1 calc R U . . .
C13 C 0.7774(3) 0.5558(9) 0.7001(5) 0.121(4) Uani 1 1 d . U . . .
C7 C 0.8331(3) 0.5924(8) 0.7489(5) 0.113(4) Uani 1 1 d . U . . .
N2 N 0.8119(3) 0.5097(8) 0.6782(5) 0.175(5) Uani 1 1 d . U . . .
H2A H 0.811627 0.476748 0.647469 0.210 Uiso 0.5 1 calc R U P . .
N3 N 0.8465(3) 0.5220(10) 0.7104(5) 0.190(6) Uani 1 1 d . U . . .
H3C H 0.871091 0.493416 0.708025 0.227 Uiso 0.5 1 calc R U 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'
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
Zr2 Zr1 Zr2 61.03(3) 6_556 . ?
Zr2 Zr1 Zr2 91.55(3) 6_556 2_665 ?
Zr2 Zr1 Zr2 60.93(3) 2_665 5_666 ?
Zr2 Zr1 Zr2 60.80(2) 6_556 5_666 ?
Zr2 Zr1 Zr2 60.80(2) . 2_665 ?
Zr2 Zr1 Zr2 91.55(3) . 5_666 ?
O1 Zr1 Zr2 35.73(9) 5_666 5_666 ?
O1 Zr1 Zr2 35.73(9) 5_666 2_665 ?
O1 Zr1 Zr2 91.34(15) 5_666 6_556 ?
O1 Zr1 Zr2 91.34(15) 5_666 . ?
O1 Zr1 O5 77.40(18) 5_666 3_646 ?
O1 Zr1 O5 77.40(18) 5_666 8_755 ?
O4 Zr1 Zr2 89.08(18) . 2_665 ?
O4 Zr1 Zr2 34.53(9) . 6_556 ?
O4 Zr1 Zr2 89.08(18) . 5_666 ?
O4 Zr1 Zr2 34.53(9) . . ?
O4 Zr1 O1 108.6(3) . 5_666 ?
O4 Zr1 O6 79.9(2) . . ?
O4 Zr1 O6 79.9(2) . 6_556 ?
O4 Zr1 O5 143.48(13) . 3_646 ?
O4 Zr1 O5 143.48(13) . 8_755 ?
O4 Zr1 O2 69.79(19) . . ?
O4 Zr1 O2 69.79(19) . 6_556 ?
O6 Zr1 Zr2 111.07(13) 6_556 6_556 ?
O6 Zr1 Zr2 166.72(13) 6_556 5_666 ?
O6 Zr1 Zr2 111.07(13) . . ?
O6 Zr1 Zr2 111.03(12) 6_556 2_665 ?
O6 Zr1 Zr2 75.18(13) 6_556 . ?
O6 Zr1 Zr2 75.17(13) . 6_556 ?
O6 Zr1 Zr2 166.72(13) . 2_665 ?
O6 Zr1 Zr2 111.03(12) . 5_666 ?
O6 Zr1 O1 142.31(12) . 5_666 ?
O6 Zr1 O1 142.31(12) 6_556 5_666 ?
O6 Zr1 O6 74.6(2) . 6_556 ?
O6 Zr1 O5 75.49(18) 6_556 8_755 ?
O6 Zr1 O5 117.98(18) 6_556 3_646 ?
O6 Zr1 O5 117.98(18) . 8_755 ?
O6 Zr1 O5 75.49(18) . 3_646 ?
O6 Zr1 O2 142.15(19) . . ?
O6 Zr1 O2 142.14(19) 6_556 6_556 ?
O6 Zr1 O2 78.1(2) . 6_556 ?
O6 Zr1 O2 78.1(2) 6_556 . ?
O5 Zr1 Zr2 111.75(13) 8_755 . ?
O5 Zr1 Zr2 166.80(12) 8_755 6_556 ?
O5 Zr1 Zr2 110.39(13) 8_755 5_666 ?
O5 Zr1 Zr2 75.30(12) 3_646 5_666 ?
O5 Zr1 Zr2 110.39(13) 3_646 2_665 ?
O5 Zr1 Zr2 111.75(13) 3_646 6_556 ?
O5 Zr1 Zr2 75.30(12) 8_755 2_665 ?
O5 Zr1 Zr2 166.80(12) 3_646 . ?
O5 Zr1 O5 72.9(3) 8_755 3_646 ?
O2 Zr1 Zr2 35.30(16) 6_556 6_556 ?
O2 Zr1 Zr2 35.30(16) . . ?
O2 Zr1 Zr2 35.60(15) 6_556 5_666 ?
O2 Zr1 Zr2 91.13(18) . 5_666 ?
O2 Zr1 Zr2 35.60(15) . 2_665 ?
O2 Zr1 Zr2 91.03(19) 6_556 . ?
O2 Zr1 Zr2 91.13(18) 6_556 2_665 ?
O2 Zr1 Zr2 91.03(19) . 6_556 ?
O2 Zr1 O1 71.33(18) 6_556 5_666 ?
O2 Zr1 O1 71.33(18) . 5_666 ?
O2 Zr1 O5 141.6(2) . 3_646 ?
O2 Zr1 O5 141.6(2) 6_556 8_755 ?
O2 Zr1 O5 78.9(2) . 8_755 ?
O2 Zr1 O5 78.9(2) 6_556 3_646 ?
O2 Zr1 O2 110.4(4) 6_556 . ?
Zr1 Zr2 Zr1 88.45(3) . 5_666 ?
Zr1 Zr2 Zr2 59.53(2) 5_666 2_665 ?
Zr1 Zr2 Zr2 59.485(14) . 6_556 ?
Zr1 Zr2 Zr2 59.537(13) 5_666 6_556 ?
Zr1 Zr2 Zr2 59.67(2) . 2_665 ?
Zr2 Zr2 Zr2 90.0 2_665 6_556 ?
O1 Zr2 Zr1 36.7(2) . 5_666 ?
O1 Zr2 Zr1 88.85(16) . . ?
O1 Zr2 Zr2 34.15(13) . 6_556 ?
O1 Zr2 Zr2 91.0(2) . 2_665 ?
O1 Zr2 O8 76.79(19) . 7_575 ?
O1 Zr2 O9 139.5(2) . 6_556 ?
O1 Zr2 O3 146.91(19) . . ?
O1 Zr2 O7 87.6(3) . . ?
O4 Zr2 Zr1 86.49(18) . 5_666 ?
O4 Zr2 Zr1 35.6(2) . . ?
O4 Zr2 Zr2 89.0(2) . 2_665 ?
O4 Zr2 Zr2 32.58(15) . 6_556 ?
O4 Zr2 O1 66.7(2) . . ?
O4 Zr2 O8 140.5(2) . 7_575 ?
O4 Zr2 O9 77.8(2) . 6_556 ?
O4 Zr2 O3 146.2(2) . . ?
O4 Zr2 O7 90.5(3) . . ?
O4 Zr2 O2 72.2(3) . . ?
O4 Zr2 O2 107.1(3) . 2_665 ?
O8 Zr2 Zr1 160.42(11) 7_575 . ?
O8 Zr2 Zr1 72.07(11) 7_575 5_666 ?
O8 Zr2 Zr2 106.70(12) 7_575 2_665 ?
O8 Zr2 Zr2 109.73(14) 7_575 6_556 ?
O9 Zr2 Zr1 71.85(13) 6_556 . ?
O9 Zr2 Zr1 160.30(13) 6_556 5_666 ?
O9 Zr2 Zr2 107.82(14) 6_556 2_665 ?
O9 Zr2 Zr2 108.46(14) 6_556 6_556 ?
O9 Zr2 O8 127.59(18) 6_556 7_575 ?
O3 Zr2 Zr1 118.31(15) . . ?
O3 Zr2 Zr1 119.95(14) . 5_666 ?
O3 Zr2 Zr2 177.49(15) . 6_556 ?
O3 Zr2 Zr2 87.72(15) . 2_665 ?
O3 Zr2 O8 72.0(2) . 7_575 ?
O3 Zr2 O9 71.3(2) . 6_556 ?
O3 Zr2 O7 93.5(2) . . ?
O7 Zr2 Zr1 120.28(13) . . ?
O7 Zr2 Zr1 119.10(15) . 5_666 ?
O7 Zr2 Zr2 88.80(14) . 6_556 ?
O7 Zr2 Zr2 178.55(15) . 2_665 ?
O7 Zr2 O8 72.95(18) . 7_575 ?
O7 Zr2 O9 73.4(2) . 6_556 ?
O2 Zr2 Zr1 88.53(19) 2_665 . ?
O2 Zr2 Zr1 88.62(19) . 5_666 ?
O2 Zr2 Zr1 36.58(16) 2_665 5_666 ?
O2 Zr2 Zr1 36.57(16) . . ?
O2 Zr2 Zr2 34.05(15) . 2_665 ?
O2 Zr2 Zr2 90.7(2) . 6_556 ?
O2 Zr2 Zr2 90.67(19) 2_665 6_556 ?
O2 Zr2 Zr2 33.78(16) 2_665 2_665 ?
O2 Zr2 O1 73.2(3) 2_665 . ?
O2 Zr2 O1 109.7(3) . . ?
O2 Zr2 O8 137.39(19) . 7_575 ?
O2 Zr2 O8 74.7(2) 2_665 7_575 ?
O2 Zr2 O9 138.6(2) 2_665 6_556 ?
O2 Zr2 O9 75.4(2) . 6_556 ?
O2 Zr2 O3 86.8(2) . . ?
O2 Zr2 O3 88.0(2) 2_665 . ?
O2 Zr2 O7 145.4(2) 2_665 . ?
O2 Zr2 O7 146.8(2) . . ?
O2 Zr2 O2 67.8(3) . 2_665 ?
Zr2 O1 Zr1 107.6(2) . 5_666 ?
Zr2 O1 Zr1 107.6(2) 6_556 5_666 ?
Zr2 O1 Zr2 111.7(3) . 6_556 ?
Zr2 O4 Zr1 109.8(3) . . ?
Zr2 O4 Zr1 109.8(3) 6_556 . ?
Zr2 O4 Zr2 114.8(3) 6_556 . ?
C14 O6 Zr1 131.8(5) . . ?
C1 O8 Zr2 133.8(5) . 7_676 ?
C14 O9 Zr2 133.8(5) . 6_556 ?
C1 O5 Zr1 130.5(4) . 3_656 ?
Zr2 O3 H3A 127.8 . . ?
Zr2 O3 H3B 128.9 . . ?
H3A O3 H3B 103.3 . . ?
Zr2 O7 H7A 128.2 . . ?
Zr2 O7 H7B 127.9 . . ?
H7A O7 H7B 103.9 . . ?
Zr2 O2 Zr1 107.8(3) 2_665 . ?
Zr2 O2 Zr1 108.1(3) . . ?
Zr2 O2 Zr2 112.2(3) . 2_665 ?
O8 C1 O5 126.2(6) . . ?
O8 C1 C8 121.7(7) . . ?
O5 C1 C8 111.8(6) . . ?
C6 C4 H4 120.0 . . ?
C6 C4 C12 120.0 . . ?
C12 C4 H4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C8 C6 C4 120.0 . . ?
C8 C6 H6 120.0 . . ?
C6 C8 C1 119.1(4) . . ?
C6 C8 C10 120.0 . . ?
C10 C8 C1 120.7(4) . . ?
C8 C10 H10 120.0 . . ?
C8 C10 N1 120.0 . . ?
N1 C10 H10 120.0 . . ?
C12 N1 C10 120.0 . . ?
C4 C12 C7 114.5(6) . . ?
N1 C12 C4 120.0 . . ?
N1 C12 C7 125.5(6) . . ?
O6 C14 C15 112.9(7) . . ?
O9 C14 O6 127.3(7) . . ?
O9 C14 C15 119.7(7) . . ?
C2 C15 C14 120.7(5) . . ?
C2 C15 C11 120.0 . . ?
C11 C15 C14 119.2(5) . . ?
C15 C2 H2 120.0 . . ?
N4 C2 C15 120.0 . . ?
N4 C2 H2 120.0 . . ?
C2 N4 C9 120.0 . . ?
N4 C9 C13 121.7(6) . . ?
C5 C9 N4 120.0 . . ?
C5 C9 C13 118.3(6) . . ?
C9 C5 H5 120.0 . . ?
C11 C5 C9 120.0 . . ?
C11 C5 H5 120.0 . . ?
C15 C11 H11 120.0 . . ?
C5 C11 C15 120.0 . . ?
C5 C11 H11 120.0 . . ?
C13 C3 H3 125.8 . . ?
C13 C3 C7 108.4(9) . . ?
C7 C3 H3 125.8 . . ?
C3 C13 C9 133.8(10) . . ?
C3 C13 N2 107.6(8) . . ?
N2 C13 C9 117.9(9) . . ?
C12 C7 N3 118.8(8) . . ?
C3 C7 C12 132.2(10) . . ?
C3 C7 N3 108.9(9) . . ?
C13 N2 H2A 124.4 . . ?
N3 N2 C13 111.1(10) . . ?
N3 N2 H2A 124.4 . . ?
C7 N3 H3C 128.5 . . ?
N2 N3 C7 103.0(9) . . ?
N2 N3 H3C 128.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Zr2 3.4899(11) 6_556 ?
Zr1 Zr2 3.4899(11) . ?
Zr1 Zr2 3.4953(10) 5_666 ?
Zr1 Zr2 3.4953(10) 2_665 ?
Zr1 O1 2.190(7) 5_666 ?
Zr1 O4 2.162(7) . ?
Zr1 O6 2.171(5) . ?
Zr1 O6 2.171(5) 6_556 ?
Zr1 O5 2.203(5) 3_646 ?
Zr1 O5 2.203(5) 8_755 ?
Zr1 O2 2.188(6) 6_556 ?
Zr1 O2 2.188(6) . ?
Zr2 Zr2 3.5348(14) 2_665 ?
Zr2 Zr2 3.5440(14) 6_556 ?
Zr2 O1 2.141(3) . ?
Zr2 O4 2.103(3) . ?
Zr2 O8 2.288(5) 7_575 ?
Zr2 O9 2.254(5) 6_556 ?
Zr2 O3 2.170(5) . ?
Zr2 O7 2.182(5) . ?
Zr2 O2 2.122(6) . ?
Zr2 O2 2.137(5) 2_665 ?
O6 C14 1.265(9) . ?
O8 C1 1.214(8) . ?
O9 C14 1.227(10) . ?
O5 C1 1.292(8) . ?
O3 H3A 0.9751 . ?
O3 H3B 0.9774 . ?
O7 H7A 0.9350 . ?
O7 H7B 0.9348 . ?
C1 C8 1.493(7) . ?
C4 H4 0.9500 . ?
C4 C6 1.3900 . ?
C4 C12 1.3900 . ?
C6 H6 0.9500 . ?
C6 C8 1.3900 . ?
C8 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 N1 1.3900 . ?
N1 C12 1.3900 . ?
C12 C7 1.397(10) . ?
C14 C15 1.493(8) . ?
C15 C2 1.3900 . ?
C15 C11 1.3900 . ?
C2 H2 0.9500 . ?
C2 N4 1.3900 . ?
N4 C9 1.3900 . ?
C9 C5 1.3900 . ?
C9 C13 1.420(9) . ?
C5 H5 0.9500 . ?
C5 C11 1.3900 . ?
C11 H11 0.9500 . ?
C3 H3 0.9500 . ?
C3 C13 1.328(12) . ?
C3 C7 1.378(12) . ?
C13 N2 1.379(13) . ?
C7 N3 1.425(14) . ?
N2 H2A 0.8800 . ?
N2 N3 1.362(11) . ?
N3 H3C 0.8800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O6 C14 O9 -1.7(13) . . . . ?
Zr1 O6 C14 C15 -179.3(4) . . . . ?
Zr1 O5 C1 O8 20.2(13) 3_656 . . . ?
Zr1 O5 C1 C8 -153.2(5) 3_656 . . . ?
Zr2 O8 C1 O5 -14.7(14) 7_676 . . . ?
Zr2 O8 C1 C8 158.2(5) 7_676 . . . ?
Zr2 O9 C14 O6 0.5(14) 6_556 . . . ?
Zr2 O9 C14 C15 178.0(5) 6_556 . . . ?
O6 C14 C15 C2 -1.0(9) . . . . ?
O6 C14 C15 C11 -177.6(5) . . . . ?
O8 C1 C8 C6 -156.7(7) . . . . ?
O8 C1 C8 C10 17.5(11) . . . . ?
O9 C14 C15 C2 -178.8(6) . . . . ?
O9 C14 C15 C11 4.5(10) . . . . ?
O5 C1 C8 C6 17.1(9) . . . . ?
O5 C1 C8 C10 -168.7(5) . . . . ?
C1 C8 C10 N1 -174.1(7) . . . . ?
C4 C6 C8 C1 174.2(7) . . . . ?
C4 C6 C8 C10 0.0 . . . . ?
C4 C12 C7 C3 7.6(18) . . . . ?
C4 C12 C7 N3 -169.2(11) . . . . ?
C6 C4 C12 N1 0.0 . . . . ?
C6 C4 C12 C7 -177.9(8) . . . . ?
C6 C8 C10 N1 0.0 . . . . ?
C8 C10 N1 C12 0.0 . . . . ?
C10 N1 C12 C4 0.0 . . . . ?
C10 N1 C12 C7 177.6(9) . . . . ?
N1 C12 C7 C3 -170.1(11) . . . . ?
N1 C12 C7 N3 13.1(17) . . . . ?
C12 C4 C6 C8 0.0 . . . . ?
C12 C7 N3 N2 -176.1(12) . . . . ?
C14 C15 C2 N4 -176.6(7) . . . . ?
C14 C15 C11 C5 176.7(7) . . . . ?
C15 C2 N4 C9 0.0 . . . . ?
C2 C15 C11 C5 0.0 . . . . ?
C2 N4 C9 C5 0.0 . . . . ?
C2 N4 C9 C13 -178.6(10) . . . . ?
N4 C9 C5 C11 0.0 . . . . ?
N4 C9 C13 C3 -177.8(13) . . . . ?
N4 C9 C13 N2 13.2(16) . . . . ?
C9 C5 C11 C15 0.0 . . . . ?
C9 C13 N2 N3 -178.6(12) . . . . ?
C5 C9 C13 C3 4(2) . . . . ?
C5 C9 C13 N2 -165.5(10) . . . . ?
C11 C15 C2 N4 0.0 . . . . ?
C3 C13 N2 N3 9.7(18) . . . . ?
C3 C7 N3 N2 6.4(17) . . . . ?
C13 C9 C5 C11 178.7(10) . . . . ?
C13 C3 C7 C12 -177.9(13) . . . . ?
C13 C3 C7 N3 -0.8(16) . . . . ?
C13 N2 N3 C7 -9.7(18) . . . . ?
C7 C3 C13 C9 -174.9(14) . . . . ?
C7 C3 C13 N2 -5.1(16) . . . . ?
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 -0.312 -0.783 -0.293 8056.1 1897.6 '48 C3H7NO'
