# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ZrC-1-NH2
_database_code_depnum_ccdc_archive 'CCDC 2370533'
loop_
_audit_author_name
_audit_author_address
'Yu-Teng zhang'
;Northeast Electric Power University
China
;
_audit_update_record             
;
2024-07-16 deposited with the CCDC.	2024-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 N3 O20 Zr6, 2(Cl), 0.5(H4 O2)'
_chemical_formula_sum            'C54 H48 Cl2 N3 O21 Zr6'
_chemical_formula_weight         1693.17
_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 0.0148 0.0070 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3894 1.7913 '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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   19.8615(12)
_cell_length_b                   17.7218(10)
_cell_length_c                   17.2448(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6069.9(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.81
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   0.377
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    6.389
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1779 before and 0.0840 after correction.
 
For component 2:
 wR2(int) was 0.1831 before and 0.0833 after correction.
 
For component 3:
 wR2(int) was 0.1972 before and 0.0905 after correction.
 The Ratio of minimum to maximum transmission is 0.57.

Final HKLF 4 output contains 81481 reflections, Rint = 0.1048
 (40504 with I > 3sig(I), Rint = 0.0934)
;
_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    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3340
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.737
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6307
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.737
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         68.644
_diffrn_reflns_theta_min         2.907
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19977099999999998
_diffrn_source_voltage           69.85
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3024
_reflns_number_total             3322
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3322
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.089
_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)+(0.1199P)²+54.8467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H6-Zr2
 2.82 with sigma of 0.02
 H6-Zr1
 2.82 with sigma of 0.02
 H4-Zr2
 2.8 with sigma of 0.02
 C4_$1-C1_$1
 1.63 with sigma of 0.02
 C4-C1 = C6-C5
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C12 \\sim C14 \\sim C13 \\sim C11 \\sim C9 \\sim C10: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H4(0.5) N1(0.5) H1A(0.5) H1B(0.5) N2(0.25) H2A(0.25) H2B(0.25)
 Cl2(0.25) H0AA(0.25) H0AB(0.25)
 Fixed X: O4(0.151641)
 Fixed Y: Zr2(0.59481) H6(0.488629)
 Fixed Z: O6(0.33837)
5.a Riding coordinates:
 O0AA(H0AA,H0AB)
5.b Free rotating group:
 O4(H4)
5.c Ternary CH refined with riding coordinates:
 C8(H8), C9(H9), C10(H10)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
5.e Fitted pentagon refined as free rotating group:
 C11(C12,C13,C14,C15)
5.f X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Zr1 Zr 0.21109(4) 0.44792(4) 0.250000 0.0415(3) Uani 1 2 d DS T P . .
Zr2 Zr 0.21601(3) 0.594810 0.34744(3) 0.0432(3) Uani 1 1 d D . . . .
O1 O 0.2569(4) 0.5444(3) 0.250000 0.0448(14) Uani 1 2 d S T P . .
O2 O 0.3070(2) 0.6630(2) 0.3148(3) 0.0504(11) Uani 1 1 d . . . . .
O3 O 0.3023(2) 0.4353(2) 0.3353(3) 0.0458(10) Uani 1 1 d . . . . .
O4 O 0.151641 0.6355(3) 0.250000 0.0506(15) Uani 1 2 d GS TU P . .
H4 H 0.109352 0.646949 0.255845 0.076 Uiso 0.5 1 d DG U P . .
O5 O 0.3055(2) 0.5333(2) 0.3985(3) 0.0467(10) Uani 1 1 d . . . . .
O6 O 0.1534(2) 0.5031(2) 0.338370 0.0474(10) Uani 1 1 d . . . . .
H6 H 0.1118(14) 0.488629 0.360(2) 0.071 Uiso 1 1 d D U . . .
C1 C 0.4202(3) 0.4755(3) 0.3813(3) 0.0464(14) Uani 1 1 d D . . . .
C2 C 0.4601(4) 0.4173(3) 0.3595(4) 0.0503(15) Uani 1 1 d . . . . .
C3 C 0.4613(4) 0.5316(3) 0.4073(4) 0.0493(15) Uani 1 1 d . . . . .
H3 H 0.439846 0.575269 0.427535 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3388(3) 0.4818(3) 0.3720(3) 0.0442(13) Uani 1 1 d D . . . .
C5 C 0.3419(5) 0.6704(4) 0.250000 0.051(2) Uani 1 2 d DS T P . .
C6 C 0.4201(5) 0.6873(4) 0.250000 0.049(2) Uani 1 2 d DS TU P . .
C7 C 0.4608(4) 0.6927(3) 0.3206(4) 0.0573(17) Uani 1 1 d . . . . .
C8 C 0.2200(6) 0.3212(5) 0.250000 0.071(4) Uani 1 2 d S T P . .
H8 H 0.262663 0.291219 0.250000 0.085 Uiso 1 2 calc R U P . .
C9 C 0.1794(6) 0.3365(4) 0.1865(5) 0.079(2) Uani 1 1 d . U . . .
H9 H 0.192409 0.324399 0.131890 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1116(5) 0.3632(4) 0.2089(6) 0.084(3) Uani 1 1 d . U . . .
H10 H 0.073426 0.376734 0.173671 0.101 Uiso 1 1 calc R U . . .
C11 C 0.1296(4) 0.6764(4) 0.4151(4) 0.098(3) Uani 1 1 d G U . . .
H11 H 0.095155 0.698657 0.384487 0.117 Uiso 1 1 calc R U . . .
C12 C 0.1236(4) 0.6092(4) 0.4595(5) 0.094(3) Uani 1 1 d G U . . .
H12 H 0.084430 0.578694 0.463792 0.113 Uiso 1 1 calc R U . . .
C13 C 0.1863(5) 0.5957(4) 0.4964(4) 0.100(3) Uani 1 1 d G U . . .
H13 H 0.196562 0.554596 0.529730 0.120 Uiso 1 1 calc R U . . .
C14 C 0.2311(3) 0.6546(5) 0.4749(4) 0.098(3) Uani 1 1 d G U . . .
H14 H 0.276587 0.659665 0.491177 0.117 Uiso 1 1 calc R U . . .
C15 C 0.1960(5) 0.7044(3) 0.4246(4) 0.101(3) Uani 1 1 d G U . . .
H15 H 0.213914 0.748699 0.401413 0.121 Uiso 1 1 calc R U . . .
N1 N 0.4267(7) 0.3561(6) 0.3420(8) 0.065(3) Uani 0.5 1 d . . P . .
H1A H 0.382432 0.355669 0.345139 0.078 Uiso 0.5 1 calc R U P . .
H1B H 0.448367 0.315295 0.327143 0.078 Uiso 0.5 1 calc R U P . .
N2 N 0.4306(11) 0.7045(11) 0.3955(12) 0.048(4) Uani 0.25 1 d . U P . .
H2A H 0.386618 0.708789 0.399703 0.057 Uiso 0.25 1 calc R U P . .
H2B H 0.456144 0.707529 0.437096 0.057 Uiso 0.25 1 calc R U P . .
Cl1 Cl 0.500000 0.21940(17) 0.250000 0.0568(8) Uani 1 4 d S T P . .
Cl2 Cl 0.000000 0.4730(2) 0.4148(3) 0.0482(10) Uani 0.5 2 d S T P . .
O0AA O 0.000000 0.5540(11) 0.250000 0.157(8) Uani 1 4 d S TU P . .
H0AA H 0.000000 0.525662 0.291190 0.235 Uiso 0.5 2 d R U P . .
H0AB H 0.000000 0.525662 0.208810 0.235 Uiso 0.5 2 d R U 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
Zr1 Zr2 3.0999(6) . ?
Zr1 Zr2 3.1000(6) 10_556 ?
Zr1 O1 1.936(5) . ?
Zr1 O3 2.344(5) 10_556 ?
Zr1 O3 2.344(5) . ?
Zr1 O6 2.143(3) . ?
Zr1 O6 2.143(3) 10_556 ?
Zr1 C8 2.252(9) . ?
Zr1 C9 2.344(7) 10_556 ?
Zr1 C9 2.344(7) . ?
Zr1 C10 2.581(8) 10_556 ?
Zr1 C10 2.581(8) . ?
Zr2 Zr2 3.3606(11) 10_556 ?
Zr2 O1 2.069(4) . ?
Zr2 O2 2.247(5) . ?
Zr2 O4 2.2311(19) . ?
Zr2 O5 2.263(5) . ?
Zr2 O6 2.053(4) . ?
Zr2 C11 2.530(7) . ?
Zr2 C12 2.678(7) . ?
Zr2 C13 2.636(7) . ?
Zr2 C14 2.458(6) . ?
Zr2 C15 2.387(6) . ?
O2 C5 1.321(7) . ?
O3 C4 1.268(7) . ?
O4 H4 0.870(10) 10_556 ?
O4 H4 0.8700 . ?
O5 C4 1.216(7) . ?
O6 H6 0.940(18) . ?
C1 C2 1.355(9) . ?
C1 C3 1.361(8) . ?
C1 C4 1.628(8) . ?
C2 C2 1.586(15) 12_655 ?
C2 N1 1.306(12) . ?
C3 C3 1.539(14) 12_655 ?
C3 H3 0.9500 . ?
C5 C6 1.582(12) . ?
C6 C7 1.464(9) 10_556 ?
C6 C7 1.464(9) . ?
C7 C7 1.557(15) 12_655 ?
C7 N2 1.44(2) . ?
C8 H8 1.0000 . ?
C8 C9 1.387(12) . ?
C8 C9 1.387(12) 10_556 ?
C9 H9 1.0000 . ?
C9 C10 1.479(14) . ?
C10 C10 1.42(2) 10_556 ?
C10 H10 1.0000 . ?
C11 H11 0.9500 . ?
C11 C12 1.4200 . ?
C11 C15 1.4200 . ?
C12 H12 0.9500 . ?
C12 C13 1.4200 . ?
C13 H13 0.9500 . ?
C13 C14 1.4200 . ?
C14 H14 0.9500 . ?
C14 C15 1.4200 . ?
C15 H15 0.9500 . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
O0AA H0AA 0.8700 . ?
O0AA H0AB 0.8700 . ?

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 65.65(2) . 10_556 ?
O1 Zr1 Zr2 40.88(11) . . ?
O1 Zr1 Zr2 40.88(11) . 10_556 ?
O1 Zr1 O3 73.79(17) . . ?
O1 Zr1 O3 73.79(17) . 10_556 ?
O1 Zr1 O6 81.30(17) . 10_556 ?
O1 Zr1 O6 81.30(17) . . ?
O1 Zr1 C8 147.4(4) . . ?
O1 Zr1 C9 150.4(2) . 10_556 ?
O1 Zr1 C9 150.4(2) . . ?
O1 Zr1 C10 150.8(2) . 10_556 ?
O1 Zr1 C10 150.8(2) . . ?
O3 Zr1 Zr2 73.47(10) 10_556 10_556 ?
O3 Zr1 Zr2 73.47(10) . . ?
O3 Zr1 Zr2 113.32(10) . 10_556 ?
O3 Zr1 Zr2 113.32(10) 10_556 . ?
O3 Zr1 O3 77.7(2) 10_556 . ?
O3 Zr1 C9 80.5(3) 10_556 . ?
O3 Zr1 C9 80.5(3) . 10_556 ?
O3 Zr1 C9 114.9(3) . . ?
O3 Zr1 C9 114.9(3) 10_556 10_556 ?
O3 Zr1 C10 111.4(3) . 10_556 ?
O3 Zr1 C10 135.13(19) 10_556 10_556 ?
O3 Zr1 C10 111.4(3) 10_556 . ?
O3 Zr1 C10 135.13(19) . . ?
O6 Zr1 Zr2 91.11(9) 10_556 . ?
O6 Zr1 Zr2 41.26(11) . . ?
O6 Zr1 Zr2 41.26(11) 10_556 10_556 ?
O6 Zr1 Zr2 91.11(9) . 10_556 ?
O6 Zr1 O3 90.60(15) . . ?
O6 Zr1 O3 154.57(15) . 10_556 ?
O6 Zr1 O3 90.60(15) 10_556 10_556 ?
O6 Zr1 O3 154.57(15) 10_556 . ?
O6 Zr1 O6 90.67(17) 10_556 . ?
O6 Zr1 C8 119.8(2) . . ?
O6 Zr1 C8 119.8(2) 10_556 . ?
O6 Zr1 C9 124.9(3) 10_556 10_556 ?
O6 Zr1 C9 84.7(3) 10_556 . ?
O6 Zr1 C9 124.9(3) . . ?
O6 Zr1 C9 84.7(3) . 10_556 ?
O6 Zr1 C10 70.1(2) 10_556 . ?
O6 Zr1 C10 70.1(2) . 10_556 ?
O6 Zr1 C10 92.9(3) . . ?
O6 Zr1 C10 92.9(3) 10_556 10_556 ?
C8 Zr1 Zr2 146.58(6) . . ?
C8 Zr1 Zr2 146.58(6) . 10_556 ?
C8 Zr1 O3 81.0(3) . . ?
C8 Zr1 O3 81.0(3) . 10_556 ?
C8 Zr1 C9 35.1(3) . . ?
C8 Zr1 C9 35.1(3) . 10_556 ?
C8 Zr1 C10 58.7(3) . . ?
C8 Zr1 C10 58.7(3) . 10_556 ?
C9 Zr1 Zr2 117.6(2) 10_556 . ?
C9 Zr1 Zr2 165.7(3) . . ?
C9 Zr1 Zr2 117.6(2) . 10_556 ?
C9 Zr1 Zr2 165.7(3) 10_556 10_556 ?
C9 Zr1 C9 55.7(4) . 10_556 ?
C9 Zr1 C10 34.5(3) 10_556 10_556 ?
C9 Zr1 C10 34.5(3) . . ?
C9 Zr1 C10 55.4(3) 10_556 . ?
C9 Zr1 C10 55.4(3) . 10_556 ?
C10 Zr1 Zr2 111.32(17) 10_556 . ?
C10 Zr1 Zr2 111.32(17) . 10_556 ?
C10 Zr1 Zr2 131.4(2) . . ?
C10 Zr1 Zr2 131.4(2) 10_556 10_556 ?
C10 Zr1 C10 31.9(5) . 10_556 ?
Zr1 Zr2 Zr2 57.177(11) . 10_556 ?
O1 Zr2 Zr1 37.76(15) . . ?
O1 Zr2 Zr2 35.71(14) . 10_556 ?
O1 Zr2 O2 73.3(2) . . ?
O1 Zr2 O4 75.70(17) . . ?
O1 Zr2 O5 78.43(19) . . ?
O1 Zr2 C11 152.6(2) . . ?
O1 Zr2 C12 153.7(2) . . ?
O1 Zr2 C13 151.87(18) . . ?
O1 Zr2 C14 149.8(2) . . ?
O1 Zr2 C15 150.4(2) . . ?
O2 Zr2 Zr1 109.96(11) . . ?
O2 Zr2 Zr2 75.49(12) . 10_556 ?
O2 Zr2 O5 74.02(16) . . ?
O2 Zr2 C11 110.7(2) . . ?
O2 Zr2 C12 132.94(17) . . ?
O2 Zr2 C13 114.9(2) . . ?
O2 Zr2 C14 83.9(2) . . ?
O2 Zr2 C15 80.5(2) . . ?
O4 Zr2 Zr1 81.09(13) . . ?
O4 Zr2 Zr2 41.14(6) . 10_556 ?
O4 Zr2 O2 95.65(15) . . ?
O4 Zr2 O5 153.98(13) . . ?
O4 Zr2 C11 76.94(17) . . ?
O4 Zr2 C12 96.9(2) . . ?
O4 Zr2 C13 127.15(19) . . ?
O4 Zr2 C14 127.2(2) . . ?
O4 Zr2 C15 93.5(3) . . ?
O5 Zr2 Zr1 80.28(11) . . ?
O5 Zr2 Zr2 112.89(11) . 10_556 ?
O5 Zr2 C11 128.95(19) . . ?
O5 Zr2 C12 107.7(2) . . ?
O5 Zr2 C13 78.4(2) . . ?
O5 Zr2 C14 76.3(2) . . ?
O5 Zr2 C15 107.8(3) . . ?
O6 Zr2 Zr1 43.50(9) . . ?
O6 Zr2 Zr2 85.632(18) . 10_556 ?
O6 Zr2 O1 80.44(18) . . ?
O6 Zr2 O2 153.46(14) . . ?
O6 Zr2 O4 81.45(15) . . ?
O6 Zr2 O5 97.12(15) . . ?
O6 Zr2 C11 94.4(2) . . ?
O6 Zr2 C12 73.45(15) . . ?
O6 Zr2 C13 86.78(19) . . ?
O6 Zr2 C14 118.9(2) . . ?
O6 Zr2 C15 125.9(2) . . ?
C11 Zr2 Zr1 135.1(2) . . ?
C11 Zr2 Zr2 117.48(15) . 10_556 ?
C11 Zr2 C12 31.48(7) . . ?
C11 Zr2 C13 52.76(9) . . ?
C12 Zr2 Zr1 116.73(13) . . ?
C12 Zr2 Zr2 136.20(19) . 10_556 ?
C13 Zr2 Zr1 121.77(15) . . ?
C13 Zr2 Zr2 167.1(2) . 10_556 ?
C13 Zr2 C12 30.98(7) . . ?
C14 Zr2 Zr1 148.2(2) . . ?
C14 Zr2 Zr2 153.4(2) . 10_556 ?
C14 Zr2 C11 54.84(9) . . ?
C14 Zr2 C12 52.94(9) . . ?
C14 Zr2 C13 32.13(8) . . ?
C15 Zr2 Zr1 168.5(2) . . ?
C15 Zr2 Zr2 123.88(18) . 10_556 ?
C15 Zr2 C11 33.41(8) . . ?
C15 Zr2 C12 53.57(9) . . ?
C15 Zr2 C13 54.16(9) . . ?
C15 Zr2 C14 34.05(8) . . ?
Zr1 O1 Zr2 101.4(2) . . ?
Zr1 O1 Zr2 101.4(2) . 10_556 ?
Zr2 O1 Zr2 108.6(3) . 10_556 ?
C5 O2 Zr2 133.4(4) . . ?
C4 O3 Zr1 133.9(4) . . ?
Zr2 O4 Zr2 97.73(11) . 10_556 ?
Zr2 O4 H4 123(10) 10_556 10_556 ?
Zr2 O4 H4 122.8 . . ?
Zr2 O4 H4 135.7 10_556 . ?
Zr2 O4 H4 136(10) . 10_556 ?
H4 O4 H4 13.3 . 10_556 ?
C4 O5 Zr2 130.0(4) . . ?
Zr1 O6 H6 128.7(15) . . ?
Zr2 O6 Zr1 95.24(16) . . ?
Zr2 O6 H6 135.9(12) . . ?
C2 C1 C3 107.3(6) . . ?
C2 C1 C4 127.3(5) . . ?
C3 C1 C4 125.2(5) . . ?
C1 C2 C2 125.8(4) . 12_655 ?
N1 C2 C1 113.5(9) . . ?
N1 C2 C2 120.5(7) . 12_655 ?
C1 C3 C3 126.8(4) . 12_655 ?
C1 C3 H3 116.6 . . ?
C3 C3 H3 116.6 12_655 . ?
O3 C4 C1 124.9(5) . . ?
O5 C4 O3 111.3(6) . . ?
O5 C4 C1 123.8(5) . . ?
O2 C5 O2 115.5(8) 10_556 . ?
O2 C5 C6 122.3(4) . . ?
O2 C5 C6 122.3(4) 10_556 . ?
C7 C6 C5 123.6(4) 10_556 . ?
C7 C6 C5 123.6(4) . . ?
C7 C6 C7 112.5(8) 10_556 . ?
C6 C7 C7 123.5(4) . 12_655 ?
N2 C7 C6 121.7(11) . . ?
N2 C7 C7 114.6(10) . 12_655 ?
Zr1 C8 H8 126.6 . . ?
C9 C8 Zr1 76.1(5) . . ?
C9 C8 Zr1 76.1(5) 10_556 . ?
C9 C8 H8 126.6 . . ?
C9 C8 H8 126.6 10_556 . ?
C9 C8 C9 104.2(11) 10_556 . ?
Zr1 C9 H9 123.4 . . ?
C8 C9 Zr1 68.8(5) . . ?
C8 C9 H9 123.4 . . ?
C8 C9 C10 112.7(8) . . ?
C10 C9 Zr1 81.5(5) . . ?
C10 C9 H9 123.4 . . ?
Zr1 C10 H10 127.4 . . ?
C9 C10 Zr1 63.9(4) . . ?
C9 C10 H10 127.4 . . ?
C10 C10 Zr1 74.1(2) 10_556 . ?
C10 C10 C9 105.1(5) 10_556 . ?
C10 C10 H10 127.4 10_556 . ?
Zr2 C11 H11 118.0 . . ?
C12 C11 Zr2 80.0(3) . . ?
C12 C11 H11 126.0 . . ?
C12 C11 C15 108.0 . . ?
C15 C11 Zr2 67.8(2) . . ?
C15 C11 H11 126.0 . . ?
Zr2 C12 H12 124.2 . . ?
C11 C12 Zr2 68.5(2) . . ?
C11 C12 H12 126.0 . . ?
C11 C12 C13 108.0 . . ?
C13 C12 Zr2 72.9(2) . . ?
C13 C12 H12 126.0 . . ?
Zr2 C13 H13 122.4 . . ?
C12 C13 Zr2 76.1(2) . . ?
C12 C13 H13 126.0 . . ?
C12 C13 C14 108.0 . . ?
C14 C13 Zr2 67.0(2) . . ?
C14 C13 H13 126.0 . . ?
Zr2 C14 H14 115.0 . . ?
C13 C14 Zr2 80.9(3) . . ?
C13 C14 H14 126.0 . . ?
C15 C14 Zr2 70.3(3) . . ?
C15 C14 C13 108.0 . . ?
C15 C14 H14 126.0 . . ?
Zr2 C15 H15 112.1 . . ?
C11 C15 Zr2 78.8(3) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Zr2 75.7(3) . . ?
C14 C15 C11 108.0 . . ?
C14 C15 H15 126.0 . . ?
C2 N1 H1A 120.0 . . ?
C2 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C7 N2 H2A 120.0 . . ?
C7 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
H0AA O0AA H0AB 109.5 . . ?

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 O3 C4 O5 40.6(8) . . . . ?
Zr1 O3 C4 C1 -137.9(5) . . . . ?
Zr1 C8 C9 C10 -70.5(5) . . . . ?
Zr1 C9 C10 C10 -63.3(2) . . . 10_556 ?
Zr2 O2 C5 O2 31.6(10) . . . 10_556 ?
Zr2 O2 C5 C6 -148.8(5) . . . . ?
Zr2 O5 C4 O3 -37.7(7) . . . . ?
Zr2 O5 C4 C1 140.9(4) . . . . ?
Zr2 C11 C12 C13 62.6(2) . . . . ?
Zr2 C11 C15 C14 -70.8(3) . . . . ?
Zr2 C12 C13 C14 59.8(2) . . . . ?
Zr2 C13 C14 C15 65.7(3) . . . . ?
Zr2 C14 C15 C11 72.9(3) . . . . ?
O2 C5 C6 C7 -177.3(6) 10_556 . . . ?
O2 C5 C6 C7 177.3(6) . . . 10_556 ?
O2 C5 C6 C7 3.1(11) . . . . ?
O2 C5 C6 C7 -3.1(11) 10_556 . . 10_556 ?
C2 C1 C3 C3 3.5(7) . . . 12_655 ?
C2 C1 C4 O3 -7.6(10) . . . . ?
C2 C1 C4 O5 174.0(6) . . . . ?
C3 C1 C2 C2 -3.5(6) . . . 12_655 ?
C3 C1 C2 N1 172.2(8) . . . . ?
C3 C1 C4 O3 166.7(6) . . . . ?
C3 C1 C4 O5 -11.7(10) . . . . ?
C4 C1 C2 C2 171.6(4) . . . 12_655 ?
C4 C1 C2 N1 -12.7(11) . . . . ?
C4 C1 C3 C3 -171.7(4) . . . 12_655 ?
C5 C6 C7 C7 166.8(5) . . . 12_655 ?
C5 C6 C7 N2 -18.3(13) . . . . ?
C7 C6 C7 C7 -8.0(8) 10_556 . . 12_655 ?
C7 C6 C7 N2 166.9(10) 10_556 . . . ?
C8 C9 C10 Zr1 62.7(6) . . . . ?
C8 C9 C10 C10 -0.6(6) . . . 10_556 ?
C9 C8 C9 Zr1 71.4(6) 10_556 . . . ?
C9 C8 C9 C10 0.9(10) 10_556 . . . ?
C11 C12 C13 Zr2 -59.8(2) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C11 C15 Zr2 70.8(3) . . . . ?
C12 C11 C15 C14 0.0 . . . . ?
C12 C13 C14 Zr2 -65.7(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 Zr2 -72.9(3) . . . . ?
C13 C14 C15 C11 0.0 . . . . ?
C15 C11 C12 Zr2 -62.6(2) . . . . ?
C15 C11 C12 C13 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
