# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Zr-TCPCo
_database_code_depnum_ccdc_archive 'CCDC 2222381'
loop_
_audit_author_name
_audit_author_address
'Yonghong Xiao'
;Shantou University
China
;
_audit_update_record             
;
2022-11-29 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2022-11-29
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Zr-TCPCo
_chemical_formula_moiety         '0.333(C240 H204 Cl6 Co6 N24 O158 Zr24)'
_chemical_formula_sum            'C80 H68 Cl2 Co2 N8 O52.67 Zr8'
_chemical_formula_weight         2902.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zr Cl Co'
_chemical_oxdiff_usercomment     Zr-TCPCo
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_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      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'

_cell_length_a                   35.2672(2)
_cell_length_b                   35.2672(2)
_cell_length_c                   35.2672(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     43864.5(7)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    14705
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.5850
_cell_measurement_theta_min      2.7950
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.534
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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 gold'
_exptl_crystal_density_diffrn    0.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       sphere
_exptl_crystal_F_000             8600
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.180
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            50465
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.552
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  19.00   0.50    8.00    --    0.00  77.00-180.00   96
  2  ω     87.00 170.00   0.50   32.00    --   94.20  77.00  90.00  166
  3  ω    127.00 152.00   0.50   32.00    --   94.20  77.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096278000
_diffrn_orient_matrix_UB_12      -0.0322818000
_diffrn_orient_matrix_UB_13      -0.0277662000
_diffrn_orient_matrix_UB_21      0.0287563000
_diffrn_orient_matrix_UB_22      0.0259727000
_diffrn_orient_matrix_UB_23      -0.0201236000
_diffrn_orient_matrix_UB_31      0.0314003000
_diffrn_orient_matrix_UB_32      -0.0138945000
_diffrn_orient_matrix_UB_33      0.0270577000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6692
_reflns_number_total             8113
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         8113
_refine_ls_number_restraints     368
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.165
_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)+(0.1577P)²+13.5551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2250
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O8-C2 = C2-O1
 1.22 with sigma of 0.02
 O7-C4 = C4-O2
 1.22 with sigma of 0.02
 C3-C4 = C2-C1
 1.52 with sigma of 0.02
 O7-O2
 2.113 with sigma of 0.04
 O8-O1
 2.113 with sigma of 0.04
 Co1B-Cl1B \\sim Co1A-Cl1A
 with sigma of 0.02
 Co1A-O10A \\sim Co1B-O10B
 with sigma of 0.02
 O1-C1 \\sim C1-O8
 with sigma of 0.01
 O7-C3 \\sim C3-O2
 with sigma of 0.01
3. Restrained planarity
 O1, C1, C2, Zr2_$1
 with sigma of 0.1
 O2, C4, C3, Zr1_$1
 with sigma of 0.1
 O2, C4, C3, O7
 with sigma of 0.01
 O1, C1, C2, O8
 with sigma of 0.01
4. Rigid bond restraints
 Co1B, N1B, O9B, O10B, C1A, Cl1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Co1A, N1A, O9A, O10A, C11A, Cl1A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C4, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1, C1, C2, O8, Zr2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O2, C4, C3, O7, Zr1
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 Co1A, Co1B
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Co1B \\sim N1B \\sim O9B \\sim O10B \\sim C1A \\sim Cl1B: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
Co1A \\sim N1A \\sim O9A \\sim O10A \\sim C11A \\sim Cl1A: within 2A with sigma
of 0.001 and sigma for terminal atoms of 0.002 within 2A
O1 \\sim C1 \\sim C2: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O2 \\sim C4 \\sim C3: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
O2 \\sim C4 \\sim C3 \\sim O7 \\sim Zr1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
O1 \\sim C1 \\sim C2 \\sim O8 \\sim Zr2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Co1A \\sim Co1B: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(Co1B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(O9B) \\sim Ueq, Uanis(O10B)
\\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(Cl1B) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(Co1A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(O9A) \\sim Ueq, Uanis(O10A)
\\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(O8A) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
6. Rigid body (RIGU) restrains
 C11, C10, C7, C8, C6, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C8A, C7A, C6, C12, C10A, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O2, C4, C3, O7, Zr1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
 O1, C1, C2, O8, Zr2
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005
7. Others
 Fixed Sof: Co1A(0.125) O8A(0.25) O7A(0.25) N1A(0.5) O2(0.5) O9A(0.5) H9A(0.5)
 O10A(0.125) H10A(0.125) H10B(0.125) O1(0.5) C11A(0.5) C11(0.4) H11(0.4)
 C10(0.4) H10(0.4) C7(0.4) H7(0.4) C8(0.4) H8(0.4) C4(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C2(0.5) O8B(0.25)
 O7B(0.25) Cl1A(0.0625) Co1B(0.125) N1B(0.5) O9B(0.5) H9B(0.5) O10B(0.125)
 H10C(0.125) H10D(0.125) C1A(0.5) Cl1B(0.0625) C8A(0.6) H8A(0.6) C7A(0.6)
 H7A(0.6) C12(0.6) H12(0.6) C10A(0.6) H10E(0.6) O7(0.5) O8(0.5) Cl2(0.125)
8.a Riding coordinates:
 O10A(H10A,H10B), O10B(H10C,H10D)
8.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C10(H10), C7(H7), C8(H8), C8A(H8A), C7A(H7A), C12(H12), C10A(H10E)
8.c Fitted hexagon refined as free rotating group:
 C8A(C7A,C6,C12,C10A,C9)
8.d Tetrahedral OH refined with riding coordinates:
 O9A(H9A), O9B(H9B)
8.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.34352(2) 0.65648(2) 0.72689(2) 0.0561(5) Uani 1 2 d S TU P . .
Zr2 Zr 0.24996(2) 0.67956(2) 0.75004(2) 0.0621(5) Uani 1 2 d S TU P . .
Co1A Co 0.000000 0.500000 0.68757(8) 0.0414(7) Uani 0.5 4 d DS TU P . 1
O3 O 0.33173(15) 0.66827(15) 0.66827(15) 0.065(2) Uani 1 6 d S T P . .
O4 O 0.26076(14) 0.73924(14) 0.73924(14) 0.0652(18) Uani 1 6 d S T P . .
O6 O 0.22533(8) 0.61909(9) 0.67269(10) 0.0725(9) Uani 1 1 d . . . . .
O5 O 0.21183(8) 0.63267(9) 0.73393(10) 0.0760(10) Uani 1 1 d . . . . .
O8A O 0.28685(15) 0.6330(2) 0.71315(15) 0.0464(12) Uani 0.5 2 d S TU P . 1
O7A O 0.30901(14) 0.69099(14) 0.7504(2) 0.0444(12) Uani 0.5 2 d S TU P . 1
N1A N 0.04080(16) 0.53416(15) 0.68611(18) 0.0440(7) Uani 0.5 1 d . U P . 1
O2 O 0.2987(4) 0.5989(4) 0.6563(4) 0.131(3) Uani 0.5 1 d D U P . -1
C5 C 0.20597(11) 0.61588(12) 0.70257(15) 0.0670(12) Uani 1 1 d . . . . .
O9A O 0.03508(13) 0.57240(13) 0.70542(16) 0.0487(9) Uani 0.5 1 d . U P . 1
H9A H 0.025482 0.569157 0.726346 0.073 Uiso 0.5 1 calc R U P . 1
O10A O 0.000000 0.500000 0.7493(3) 0.0506(13) Uani 0.5 4 d DS TU P . 1
H10A H 0.019060 0.500000 0.764028 0.076 Uiso 0.25 2 d R U P . 1
H10B H -0.019060 0.500000 0.764028 0.076 Uiso 0.25 2 d R U P . 1
O1 O 0.1900(4) 0.7513(4) 0.7077(4) 0.132(2) Uani 0.5 1 d D U P . -2
C11A C 0.0738(2) 0.52090(19) 0.7032(2) 0.0431(8) Uani 0.5 1 d . U P . 1
C11 C 0.1560(4) 0.5813(4) 0.6658(5) 0.075(3) Uani 0.4 1 d . . P . 1
H11 H 0.166914 0.590338 0.643535 0.090 Uiso 0.4 1 calc R U P . 1
C10 C 0.1234(4) 0.5593(4) 0.6642(5) 0.083(3) Uani 0.4 1 d . . P . 1
H10 H 0.111444 0.554761 0.641114 0.099 Uiso 0.4 1 calc R U P . 1
C7 C 0.1579(4) 0.5748(5) 0.7330(5) 0.091(5) Uani 0.4 1 d . . P . 1
H7 H 0.168690 0.579830 0.756511 0.109 Uiso 0.4 1 calc R U P . 1
C8 C 0.1255(4) 0.5508(5) 0.7300(6) 0.101(5) Uani 0.4 1 d . . P . 1
H8 H 0.115904 0.539696 0.751899 0.122 Uiso 0.4 1 calc R U P . 1
C4 C 0.3292(4) 0.5863(3) 0.6782(3) 0.130(2) Uani 0.5 1 d D U P . -1
C1 C 0.1356(3) 0.7359(4) 0.7475(4) 0.132(2) Uani 0.5 1 d D U P . -2
H1A H 0.132481 0.762059 0.754444 0.197 Uiso 0.5 1 calc R U P . -2
H1B H 0.128521 0.720067 0.768474 0.197 Uiso 0.5 1 calc R U P . -2
H1C H 0.119845 0.730249 0.726083 0.197 Uiso 0.5 1 calc R U P . -2
C3 C 0.3384(4) 0.5448(3) 0.6682(5) 0.131(2) Uani 0.5 1 d D U P . -1
H3A H 0.353494 0.544094 0.645520 0.196 Uiso 0.5 1 calc R U P . -1
H3B H 0.315249 0.531109 0.664084 0.196 Uiso 0.5 1 calc R U P . -1
H3C H 0.352226 0.533399 0.688647 0.196 Uiso 0.5 1 calc R U P . -1
C2 C 0.1785(3) 0.7283(3) 0.7369(3) 0.131(2) Uani 0.5 1 d D U P . -2
O8B O 0.28376(18) 0.6554(3) 0.71624(18) 0.063(2) Uani 0.5 2 d S T P . 2
O7B O 0.3052(2) 0.6948(2) 0.7722(3) 0.072(2) Uani 0.5 2 d S T P . 2
Cl1A Cl 0.000000 0.500000 0.6238(3) 0.0552(12) Uani 0.25 4 d DS TU P . 1
Co1B Co 0.000000 0.500000 0.70306(8) 0.0404(7) Uani 0.5 4 d DS TU P . 2
N1B N 0.04046(15) 0.53491(15) 0.70435(18) 0.0431(7) Uani 0.5 1 d . U P . 2
O9B O 0.03536(13) 0.57097(13) 0.68354(16) 0.0487(8) Uani 0.5 1 d . U P . 2
H9B H 0.032934 0.566547 0.660842 0.073 Uiso 0.5 1 calc R U P . 2
O10B O 0.000000 0.4865(4) 0.7623(3) 0.0463(12) Uani 0.25 2 d DS TU P . 2
H10C H 0.007780 0.499998 0.779191 0.069 Uiso 0.25 2 d R U P . 2
H10D H -0.012850 0.468218 0.772970 0.069 Uiso 0.125 1 d R U P . 2
C1A C 0.07421(19) 0.52020(19) 0.6876(2) 0.0426(8) Uani 0.5 1 d . U P . 2
Cl1B Cl 0.000000 0.500000 0.6397(3) 0.0547(12) Uani 0.25 4 d DS TU P . 2
C8A C 0.11588(13) 0.56524(16) 0.73016(13) 0.093(3) Uani 0.6 1 d G . P . 2
H8A H 0.099230 0.564103 0.750580 0.112 Uiso 0.6 1 calc R U P . 2
C7A C 0.14784(14) 0.58823(16) 0.73206(12) 0.091(3) Uani 0.6 1 d G . P . 2
H7A H 0.152576 0.602465 0.753748 0.109 Uiso 0.6 1 calc R U P . 2
C6 C 0.17273(8) 0.58993(10) 0.70155(13) 0.0713(11) Uani 1 1 d G . . . .
C12 C 0.16566(12) 0.56865(16) 0.66914(12) 0.085(3) Uani 0.6 1 d G . P . 2
H12 H 0.182315 0.569785 0.648725 0.101 Uiso 0.6 1 calc R U P . 2
C10A C 0.13370(13) 0.54566(15) 0.66724(13) 0.092(3) Uani 0.6 1 d G . P . 2
H10E H 0.128970 0.531422 0.645556 0.111 Uiso 0.6 1 calc R U P . 2
C9 C 0.10881(8) 0.54396(9) 0.69775(14) 0.0762(12) Uani 1 1 d G . . . .
O7 O 0.3544(3) 0.5983(2) 0.7061(3) 0.0956(18) Uani 0.5 1 d D U P . -1
O8 O 0.1927(3) 0.7007(3) 0.7600(4) 0.109(2) Uani 0.5 1 d D U P . -2
Cl2 Cl 0.000000 0.51928(14) 0.6342(3) 0.102(3) Uani 0.25 2 d S T P A 3


_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 3.4951(7) 10_656 ?
Zr1 Zr2 3.4952(7) . ?
Zr1 O3 2.149(3) . ?
Zr1 O6 2.215(3) 10_656 ?
Zr1 O6 2.215(3) 46_656 ?
Zr1 O8A 2.217(5) . ?
Zr1 O8A 2.217(5) 10_656 ?
Zr1 O7A 1.911(7) . ?
Zr1 O8B 2.141(5) 10_656 ?
Zr1 O8B 2.141(5) . ?
Zr1 O7B 2.492(11) . ?
Zr1 O7 2.212(10) . ?
Zr2 O4 2.173(3) . ?
Zr2 O5 2.206(3) . ?
Zr2 O5 2.206(3) 46_656 ?
Zr2 O8A 2.465(8) . ?
Zr2 O7A 2.121(4) 7_665 ?
Zr2 O7A 2.121(4) . ?
Zr2 O8B 1.888(10) . ?
Zr2 O7B 2.166(6) . ?
Zr2 O7B 2.166(6) 7_665 ?
Zr2 O8 2.181(10) . ?
Co1A N1A 1.877(6) 27_565 ?
Co1A N1A 1.877(6) . ?
Co1A N1A 1.877(6) 28 ?
Co1A N1A 1.877(6) 2_565 ?
Co1A O10A 2.177(11) . ?
Co1A Cl1A 2.251(9) . ?
O6 C5 1.261(6) . ?
O5 C5 1.272(6) . ?
N1A O9A 1.524(7) . ?
N1A C11A 1.392(9) . ?
O2 C4 1.397(14) . ?
C5 C6 1.487(4) . ?
O9A H9A 0.8200 . ?
O10A H10A 0.8497 . ?
O10A H10B 0.8497 . ?
O10A H10C 1.090(12) 2_565 ?
O10A H10D 1.470(10) 28 ?
O1 C2 1.371(14) . ?
C11A C11A 1.474(14) 27_565 ?
C11A C9 1.490(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.388(15) . ?
C11 C6 1.426(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.400(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.426(17) . ?
C7 C6 1.336(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.304(19) . ?
C4 C3 1.539(13) . ?
C4 O7 1.394(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.579(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 O8 1.364(13) . ?
Co1B N1B 1.885(5) 2_565 ?
Co1B N1B 1.885(5) . ?
Co1B N1B 1.885(5) 28 ?
Co1B N1B 1.885(5) 27_565 ?
Co1B O10B 2.141(12) 2_565 ?
Co1B O10B 2.141(12) . ?
Co1B Cl1B 2.233(9) . ?
N1B O9B 1.479(7) . ?
N1B C1A 1.427(9) . ?
O9B H9B 0.8200 . ?
O10B O10B 0.95(3) 2_565 ?
O10B H10C 0.8109 . ?
O10B H10C 0.811(15) 2_565 ?
O10B H10D 0.8751 . ?
O10B H10D 0.8752 28 ?
C1A C1A 1.425(13) 27_565 ?
C1A C9 1.523(7) . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C8A C9 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C6 1.3900 . ?
C6 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C10A 1.3900 . ?
C10A H10E 0.9300 . ?
C10A C9 1.3900 . ?
Cl2 Cl2 1.360(10) 2_565 ?

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 60.375(18) 10_656 . ?
O3 Zr1 Zr2 89.8(2) . 10_656 ?
O3 Zr1 Zr2 89.8(2) . . ?
O3 Zr1 O6 142.86(8) . 10_656 ?
O3 Zr1 O6 142.86(8) . 46_656 ?
O3 Zr1 O8A 71.79(17) . . ?
O3 Zr1 O8A 71.79(17) . 10_656 ?
O3 Zr1 O7B 114.0(3) . . ?
O3 Zr1 O7 84.0(3) . . ?
O6 Zr1 Zr2 73.57(9) 46_656 . ?
O6 Zr1 Zr2 108.91(9) 46_656 10_656 ?
O6 Zr1 Zr2 108.91(9) 10_656 . ?
O6 Zr1 Zr2 73.57(9) 10_656 10_656 ?
O6 Zr1 O6 74.24(15) 10_656 46_656 ?
O6 Zr1 O8A 143.07(18) 10_656 . ?
O6 Zr1 O8A 143.07(18) 46_656 10_656 ?
O6 Zr1 O8A 73.23(17) 46_656 . ?
O6 Zr1 O8A 73.22(17) 10_656 10_656 ?
O6 Zr1 O7B 72.2(2) 46_656 . ?
O6 Zr1 O7B 72.2(2) 10_656 . ?
O8A Zr1 Zr2 44.5(2) . . ?
O8A Zr1 Zr2 44.5(2) 10_656 10_656 ?
O8A Zr1 Zr2 101.1(2) . 10_656 ?
O8A Zr1 Zr2 101.1(2) 10_656 . ?
O8A Zr1 O8A 128.7(3) . 10_656 ?
O7A Zr1 Zr2 31.67(6) . . ?
O7A Zr1 Zr2 31.67(6) . 10_656 ?
O7A Zr1 O3 99.8(3) . . ?
O7A Zr1 O6 83.4(2) . 46_656 ?
O7A Zr1 O6 83.4(2) . 10_656 ?
O7A Zr1 O8A 76.0(2) . 10_656 ?
O7A Zr1 O8A 76.0(2) . . ?
O7A Zr1 O8B 57.3(3) . 10_656 ?
O7A Zr1 O7 147.7(3) . . ?
O8B Zr1 Zr2 80.1(3) 10_656 . ?
O8B Zr1 Zr2 27.8(2) . . ?
O8B Zr1 Zr2 80.1(3) . 10_656 ?
O8B Zr1 Zr2 27.8(2) 10_656 10_656 ?
O8B Zr1 O3 69.1(3) . . ?
O8B Zr1 O3 69.1(3) 10_656 . ?
O8B Zr1 O8A 110.1(4) . 10_656 ?
O8B Zr1 O8A 21.2(2) 10_656 10_656 ?
O8B Zr1 O8B 90.2(5) 10_656 . ?
O8B Zr1 O7B 65.6(3) 10_656 . ?
O8B Zr1 O7B 65.6(3) . . ?
O7B Zr1 Zr2 37.97(13) . . ?
O7B Zr1 Zr2 37.97(13) . 10_656 ?
O7 Zr1 Zr2 173.4(3) . 10_656 ?
O7 Zr1 Zr2 117.2(3) . . ?
O7 Zr1 O6 75.2(3) . 46_656 ?
O7 Zr1 O6 112.8(3) . 10_656 ?
O7 Zr1 O8A 134.4(3) . 10_656 ?
O7 Zr1 O8A 74.8(3) . . ?
Zr1 Zr2 Zr1 60.312(17) 7_665 . ?
O4 Zr2 Zr1 91.11(18) . 7_665 ?
O4 Zr2 Zr1 91.11(19) . . ?
O4 Zr2 O5 142.00(8) . . ?
O4 Zr2 O5 142.00(8) . 46_656 ?
O4 Zr2 O8A 117.4(3) . . ?
O4 Zr2 O8 81.9(4) . . ?
O5 Zr2 Zr1 74.02(9) . 7_665 ?
O5 Zr2 Zr1 109.92(10) 46_656 7_665 ?
O5 Zr2 Zr1 109.93(10) . . ?
O5 Zr2 Zr1 74.02(10) 46_656 . ?
O5 Zr2 O5 75.63(16) . 46_656 ?
O5 Zr2 O8A 71.74(17) . . ?
O5 Zr2 O8A 71.74(17) 46_656 . ?
O8A Zr2 Zr1 39.07(11) . . ?
O8A Zr2 Zr1 39.07(11) . 7_665 ?
O7A Zr2 Zr1 79.7(2) 7_665 . ?
O7A Zr2 Zr1 79.7(2) . 7_665 ?
O7A Zr2 Zr1 28.23(18) . . ?
O7A Zr2 Zr1 28.22(18) 7_665 7_665 ?
O7A Zr2 O4 69.2(2) . . ?
O7A Zr2 O4 69.2(2) 7_665 . ?
O7A Zr2 O5 83.44(19) 7_665 . ?
O7A Zr2 O5 138.0(2) . . ?
O7A Zr2 O5 83.45(19) . 46_656 ?
O7A Zr2 O5 138.0(2) 7_665 46_656 ?
O7A Zr2 O8A 67.2(2) 7_665 . ?
O7A Zr2 O8A 67.2(2) . . ?
O7A Zr2 O7A 88.6(4) . 7_665 ?
O7A Zr2 O7B 21.3(2) 7_665 7_665 ?
O7A Zr2 O7B 108.2(4) . 7_665 ?
O8B Zr2 Zr1 31.97(9) . . ?
O8B Zr2 Zr1 31.97(9) . 7_665 ?
O8B Zr2 O4 102.4(3) . . ?
O8B Zr2 O5 83.4(2) . . ?
O8B Zr2 O5 83.4(2) . 46_656 ?
O8B Zr2 O7B 76.8(3) . . ?
O8B Zr2 O8 147.1(4) . . ?
O7B Zr2 Zr1 100.9(3) 7_665 . ?
O7B Zr2 Zr1 45.1(3) . . ?
O7B Zr2 Zr1 100.9(3) . 7_665 ?
O7B Zr2 Zr1 45.1(3) 7_665 7_665 ?
O7B Zr2 O4 70.4(2) . . ?
O7B Zr2 O4 70.4(2) 7_665 . ?
O7B Zr2 O5 74.6(2) 7_665 . ?
O7B Zr2 O5 145.8(3) 7_665 46_656 ?
O7B Zr2 O5 74.6(2) . 46_656 ?
O7B Zr2 O5 145.8(2) . . ?
O7B Zr2 O8 74.0(4) 7_665 . ?
O7B Zr2 O8 133.6(5) . . ?
O8 Zr2 Zr1 172.4(3) . . ?
O8 Zr2 Zr1 116.6(4) . 7_665 ?
O8 Zr2 O5 74.5(4) . . ?
O8 Zr2 O5 113.4(3) . 46_656 ?
N1A Co1A N1A 100.1(3) 2_565 27_565 ?
N1A Co1A N1A 100.1(3) 28 . ?
N1A Co1A N1A 79.8(3) 27_565 . ?
N1A Co1A N1A 176.9(4) 28 27_565 ?
N1A Co1A N1A 79.8(3) 2_565 28 ?
N1A Co1A N1A 176.9(4) 2_565 . ?
N1A Co1A O10A 91.6(2) 2_565 . ?
N1A Co1A O10A 91.6(2) 27_565 . ?
N1A Co1A O10A 91.6(2) 28 . ?
N1A Co1A O10A 91.6(2) . . ?
N1A Co1A Cl1A 88.4(2) 2_565 . ?
N1A Co1A Cl1A 88.4(2) . . ?
N1A Co1A Cl1A 88.4(2) 27_565 . ?
N1A Co1A Cl1A 88.4(2) 28 . ?
O10A Co1A Cl1A 180.0 . . ?
Zr1 O3 Zr1 109.6(2) . 10_656 ?
Zr1 O3 Zr1 109.6(2) 7_665 10_656 ?
Zr1 O3 Zr1 109.6(2) 7_665 . ?
Zr2 O4 Zr2 108.0(2) . 7_665 ?
Zr2 O4 Zr2 108.0(2) . 10_656 ?
Zr2 O4 Zr2 108.0(2) 7_665 10_656 ?
C5 O6 Zr1 132.9(3) . 7_665 ?
C5 O5 Zr2 132.2(3) . . ?
Zr1 O8A Zr1 104.8(3) . 7_665 ?
Zr1 O8A Zr2 96.4(2) . . ?
Zr1 O8A Zr2 96.4(2) 7_665 . ?
Zr1 O7A Zr2 120.1(2) . . ?
Zr1 O7A Zr2 120.1(2) . 10_656 ?
Zr2 O7A Zr2 111.9(3) 10_656 . ?
O9A N1A Co1A 117.0(4) . . ?
C11A N1A Co1A 114.4(4) . . ?
C11A N1A O9A 102.4(5) . . ?
O6 C5 O5 126.7(4) . . ?
O6 C5 C6 117.5(4) . . ?
O5 C5 C6 115.8(4) . . ?
N1A O9A H9A 109.5 . . ?
Co1A O10A H10A 127.7 . . ?
Co1A O10A H10B 127.7 . . ?
Co1A O10A H10C 165.41(17) . 2_565 ?
Co1A O10A H10D 124.6(6) . 28 ?
H10A O10A H10B 104.6 . . ?
H10A O10A H10C 66.9 . 2_565 ?
H10A O10A H10D 53.7 . 28 ?
H10B O10A H10C 37.7 . 2_565 ?
H10B O10A H10D 84.0 . 28 ?
N1A C11A C11A 109.6(4) . 27_565 ?
N1A C11A C9 117.0(5) . . ?
C11A C11A C9 123.1(3) 27_565 . ?
C10 C11 H11 120.1 . . ?
C10 C11 C6 119.9(14) . . ?
C6 C11 H11 120.1 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.1(14) . . ?
C9 C10 H10 120.5 . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.3(15) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(15) . . ?
C9 C8 H8 118.8 . . ?
O2 C4 C3 109.8(9) . . ?
O7 C4 O2 141.8(11) . . ?
O7 C4 C3 108.4(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O1 C2 C1 111.2(9) . . ?
O8 C2 O1 139.4(11) . . ?
O8 C2 C1 109.4(9) . . ?
Zr1 O8B Zr1 110.2(4) . 7_665 ?
Zr2 O8B Zr1 120.2(3) . . ?
Zr2 O8B Zr1 120.2(3) . 7_665 ?
Zr2 O7B Zr1 97.0(3) . . ?
Zr2 O7B Zr1 97.0(3) 10_656 . ?
Zr2 O7B Zr2 108.4(4) 10_656 . ?
N1B Co1B O10B 97.0(3) 28 . ?
N1B Co1B O10B 80.3(3) 27_565 . ?
N1B Co1B O10B 80.3(3) 2_565 . ?
N1B Co1B O10B 97.0(3) . . ?
N1B Co1B Cl1B 91.4(2) 28 . ?
N1B Co1B Cl1B 91.4(2) . . ?
N1B Co1B Cl1B 91.4(2) 27_565 . ?
N1B Co1B Cl1B 91.4(2) 2_565 . ?
O10B Co1B Cl1B 167.2(3) 2_565 . ?
O10B Co1B Cl1B 167.2(3) . . ?
O9B N1B Co1B 117.2(4) . . ?
C1A N1B Co1B 112.6(4) . . ?
C1A N1B O9B 102.0(5) . . ?
N1B O9B H9B 109.5 . . ?
H10A O10B H10B 109.1 2_565 2_565 ?
H10A O10B H10C 48.1 2_565 2_565 ?
H10A O10B H10D 144.5 2_565 28 ?
H10B O10B H10C 83.3 2_565 2_565 ?
H10B O10B H10D 88.3 2_565 28 ?
Co1B O10B H10C 126.1 . . ?
Co1B O10B H10D 125.8 . . ?
O10B O10B Co1B 77.2(3) 2_565 . ?
O10B O10B H10C 54.2 2_565 . ?
O10B O10B H10D 137.6 2_565 . ?
H10C O10B H10D 106.8 . . ?
N1B C1A C9 111.8(5) . . ?
C1A C1A N1B 111.3(3) 27_565 . ?
C1A C1A C9 123.4(3) 27_565 . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9 120.0 . . ?
C9 C8A H8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6 C7A C8A 120.0 . . ?
C6 C7A H7A 120.0 . . ?
C11 C6 C5 118.6(7) . . ?
C7 C6 C5 122.2(8) . . ?
C7 C6 C11 119.1(9) . . ?
C7A C6 C5 120.4(4) . . ?
C7A C6 C12 120.0 . . ?
C12 C6 C5 119.6(4) . . ?
C6 C12 H12 120.0 . . ?
C10A C12 C6 120.0 . . ?
C10A C12 H12 120.0 . . ?
C12 C10A H10E 120.0 . . ?
C12 C10A C9 120.0 . . ?
C9 C10A H10E 120.0 . . ?
C10 C9 C11A 128.6(7) . . ?
C8 C9 C11A 111.3(8) . . ?
C8 C9 C10 120.0(9) . . ?
C8A C9 C1A 129.4(4) . . ?
C10A C9 C1A 110.3(4) . . ?
C10A C9 C8A 120.0 . . ?
C4 O7 Zr1 113.9(7) . . ?
C2 O8 Zr2 119.4(8) . . ?

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 Zr2 O8B Zr1 143.2(8) 7_665 . . . ?
Zr1 Zr2 O8B Zr1 -143.2(8) . . . 7_665 ?
Zr1 O6 C5 O5 -6.5(7) 7_665 . . . ?
Zr1 O6 C5 C6 173.4(3) 7_665 . . . ?
Zr2 O5 C5 O6 10.6(7) . . . . ?
Zr2 O5 C5 C6 -169.4(3) . . . . ?
Co1A N1A C11A C11A 24.4(5) . . . 27_565 ?
Co1A N1A C11A C9 170.7(4) . . . . ?
O4 Zr2 O8B Zr1 71.6(4) . . . . ?
O4 Zr2 O8B Zr1 -71.6(4) . . . 7_665 ?
O6 C5 C6 C11 -22.8(8) . . . . ?
O6 C5 C6 C7 157.7(10) . . . . ?
O6 C5 C6 C7A -172.9(4) . . . . ?
O6 C5 C6 C12 4.0(5) . . . . ?
O5 Zr2 O8B Zr1 146.5(4) 46_656 . . 7_665 ?
O5 Zr2 O8B Zr1 -70.3(4) 46_656 . . . ?
O5 Zr2 O8B Zr1 70.3(4) . . . 7_665 ?
O5 Zr2 O8B Zr1 -146.5(4) . . . . ?
O5 C5 C6 C11 157.1(7) . . . . ?
O5 C5 C6 C7 -22.3(11) . . . . ?
O5 C5 C6 C7A 7.0(5) . . . . ?
O5 C5 C6 C12 -176.0(4) . . . . ?
N1A Co1A N1A O9A -150.3(3) 27_565 . . . ?
N1A Co1A N1A O9A 32.9(6) 28 . . . ?
N1A Co1A N1A C11A -30.5(6) 27_565 . . . ?
N1A Co1A N1A C11A 152.7(4) 28 . . . ?
N1A C11A C9 C10 -47.4(11) . . . . ?
N1A C11A C9 C8 129.5(11) . . . . ?
O2 C4 O7 Zr1 3.5(6) . . . . ?
C5 C6 C12 C10A -177.0(3) . . . . ?
O9A N1A C11A C11A 152.1(3) . . . 27_565 ?
O9A N1A C11A C9 -61.7(7) . . . . ?
O10A Co1A N1A O9A -59.0(4) . . . . ?
O10A Co1A N1A C11A 60.8(5) . . . . ?
O1 C2 O8 Zr2 -5.3(8) . . . . ?
C11A C11A C9 C10 94.0(8) 27_565 . . . ?
C11A C11A C9 C8 -89.1(10) 27_565 . . . ?
C11 C10 C9 C11A 177.6(9) . . . . ?
C11 C10 C9 C8 0.9(18) . . . . ?
C10 C11 C6 C5 -175.6(10) . . . . ?
C10 C11 C6 C7 3.9(18) . . . . ?
C7 C8 C9 C11A -175.0(15) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C7 C6 C5 178.5(13) . . . . ?
C8 C7 C6 C11 -1(2) . . . . ?
C1 C2 O8 Zr2 174.8(7) . . . . ?
C3 C4 O7 Zr1 -176.5(5) . . . . ?
O7B Zr2 O8B Zr1 -5.4(4) 7_665 . . 7_665 ?
O7B Zr2 O8B Zr1 -137.8(5) . . . 7_665 ?
O7B Zr2 O8B Zr1 137.8(5) 7_665 . . . ?
O7B Zr2 O8B Zr1 5.4(4) . . . . ?
Cl1A Co1A N1A O9A 121.0(4) . . . . ?
Cl1A Co1A N1A C11A -119.2(5) . . . . ?
Co1B N1B C1A C1A -22.8(5) . . . 27_565 ?
Co1B N1B C1A C9 -165.2(4) . . . . ?
N1B Co1B N1B O9B -36.4(6) 28 . . . ?
N1B Co1B N1B O9B 146.4(3) 27_565 . . . ?
N1B Co1B N1B C1A -154.3(4) 28 . . . ?
N1B Co1B N1B C1A 28.5(6) 27_565 . . . ?
N1B C1A C9 C8A 29.9(8) . . . . ?
N1B C1A C9 C10A -143.8(5) . . . . ?
O9B N1B C1A C1A -149.4(3) . . . 27_565 ?
O9B N1B C1A C9 68.3(6) . . . . ?
O10B Co1B N1B O9B -115.0(5) 2_565 . . . ?
O10B Co1B N1B O9B -134.5(5) . . . . ?
O10B Co1B N1B C1A 127.1(6) 2_565 . . . ?
O10B Co1B N1B C1A 107.6(5) . . . . ?
C1A C1A C9 C8A -107.2(4) 27_565 . . . ?
C1A C1A C9 C10A 79.1(4) 27_565 . . . ?
Cl1B Co1B N1B O9B 55.2(4) . . . . ?
Cl1B Co1B N1B C1A -62.7(5) . . . . ?
C8A C7A C6 C5 177.0(3) . . . . ?
C8A C7A C6 C12 0.0 . . . . ?
C7A C8A C9 C1A -173.2(5) . . . . ?
C7A C8A C9 C10A 0.0 . . . . ?
C7A C6 C12 C10A 0.0 . . . . ?
C6 C11 C10 C9 -3.9(19) . . . . ?
C6 C7 C8 C9 -2(3) . . . . ?
C6 C12 C10A C9 0.0 . . . . ?
C12 C10A C9 C1A 174.4(4) . . . . ?
C12 C10A C9 C8A 0.0 . . . . ?
C9 C8A C7A C6 0.0 . . . . ?
O8 Zr2 O8B Zr1 22.7(10) . . . 7_665 ?
O8 Zr2 O8B Zr1 165.9(6) . . . . ?

_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 -0.381 -0.429 -0.906 30921.8 5964.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.133
_oxdiff_exptl_absorpt_empirical_full_min 0.921
_exptl_crystal_recrystallization_method Solvothermal
####################################################################### 
# 
# 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_O19
_database_code_depnum_ccdc_archive 'CCDC 2222429'
loop_
_audit_author_name
_audit_author_address
'Yonghong Xiao'
;Shantou University
China
;
_audit_update_record             
;
2022-11-27 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_O19                 
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check
RESPONSE: The O-H group in the phenol is disordered.
;
_vrf_PLAT420_O19_2               
;
PROBLEM: D-H Bond Without Acceptor  O2       --H2A      .     Please Check
RESPONSE: The O-H group in the phenol is disordered.
;
# Added during the CSD deposition process: Sunday 27 November 2022 07:23 AM
# end Validation Reply Form

_audit_creation_date             2022-11-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H16 O'
_chemical_formula_sum            'C25 H16 O'
_chemical_formula_weight         332.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
_chemical_oxdiff_usercomment     'zhongjianji zhucanming'
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'
O O 0.0492 0.0322 '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           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   10.8049(2)
_cell_length_b                   10.8049(2)
_cell_length_c                   12.9961(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1313.97(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    6683
_cell_measurement_temperature    298.62(10)
_cell_measurement_theta_max      70.4150
_cell_measurement_theta_min      3.3650
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8564
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.971
_diffrn_reflns_theta_min         4.726
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.62(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  87.00   0.50    0.50    --    0.00  38.00  60.00  208
  2  ω     39.00  73.00   0.50    0.50    --    0.00  77.00-150.00   68
  3  ω    -23.00  13.00   0.50    0.50    --    0.00  77.00-150.00   72
  4  ω     74.00 175.00   0.50    0.50    --   89.30  45.00-120.00  202
  5  ω     64.00 105.00   0.50    0.50    --   89.30 -30.00  30.00   82
  6  ω     74.00 172.00   0.50    0.50    --   89.30  30.00-150.00  196
  7  ω      9.00 105.00   0.50    0.50    --   89.30 -45.00  60.00  192
  8  ω     76.00 177.00   0.50    0.50    --   89.30  30.00  90.00  202
  9  ω    111.00 179.00   0.50    0.50    --   89.30  15.00  30.00  136
 10  ω     99.00 161.00   0.50    0.50    --   89.30  30.00 120.00  124
 11  ω    115.00 176.00   0.50    0.50    --   89.30  30.00  60.00  122
 12  ω    127.00 153.00   0.50    0.50    --   89.30  30.00 150.00   52
 13  ω     78.00 103.00   0.50    0.50    --   89.30  30.00  60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0529929000
_diffrn_orient_matrix_UB_12      -0.0193194000
_diffrn_orient_matrix_UB_13      0.1056714000
_diffrn_orient_matrix_UB_21      0.0118572000
_diffrn_orient_matrix_UB_22      -0.1266305000
_diffrn_orient_matrix_UB_23      -0.0427287000
_diffrn_orient_matrix_UB_31      0.1553573000
_diffrn_orient_matrix_UB_32      0.1033430000
_diffrn_orient_matrix_UB_33      -0.0327080000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.955
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                3153
_reflns_number_total             3271
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_coef       0.007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.130
_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)+(0.1332P)²+0.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
O2 \\sim C10 \\sim C11: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
3. Others
 Fixed Sof: H23(0.5) H10(0.5) O1(0.5) H1(0.5) O2(0.5) H2A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C2(H2), C3(H3), C15(H15), C16(H16), C5(H5), C4(H4), C18(H18),
 C17(H17), C23(H23), C11(H11), C21(H21), C8(H8), C22(H22), C10(H10), C9(H9)
4.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.2310(3) 0.5272(4) 0.6017(2) 0.0482(7) Uani 1 1 d . . . . .
C25 C 0.0114(4) 0.4036(4) 0.4810(3) 0.0533(7) Uani 1 1 d . . . . .
C6 C 0.2904(4) 0.4583(4) 0.6563(3) 0.0537(8) Uani 1 1 d . . . . .
C13 C 0.0705(3) 0.4311(3) 0.5906(3) 0.0488(7) Uani 1 1 d . . . . .
C12 C 0.0466(4) 0.2968(4) 0.6459(3) 0.0535(8) Uani 1 1 d . . . . .
C14 C -0.0124(3) 0.4954(3) 0.6397(2) 0.0483(7) Uani 1 1 d . . . . .
C24 C 0.0502(5) 0.3495(4) 0.3987(3) 0.0635(9) Uani 1 1 d . . . . .
H24 H 0.123147 0.327922 0.404402 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3139(4) 0.6657(4) 0.5695(3) 0.0596(8) Uani 1 1 d . . . . .
H2 H 0.274023 0.710509 0.532001 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0986(4) 0.4354(4) 0.4734(3) 0.0578(8) Uani 1 1 d . . . . .
C3 C 0.4581(4) 0.7381(5) 0.5936(4) 0.0715(11) Uani 1 1 d . . . . .
H3 H 0.514755 0.833336 0.574628 0.086 Uiso 1 1 calc R U . . .
C15 C 0.0018(4) 0.5499(4) 0.7379(3) 0.0579(8) Uani 1 1 d . . . . .
H15 H 0.066435 0.547344 0.783919 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1748(4) 0.3145(4) 0.6842(3) 0.0579(8) Uani 1 1 d . . . . .
C19 C -0.1108(4) 0.4963(4) 0.5710(3) 0.0559(8) Uani 1 1 d . . . . .
C16 C -0.0808(4) 0.6080(5) 0.7669(3) 0.0671(10) Uani 1 1 d . . . . .
H16 H -0.071788 0.645079 0.832850 0.081 Uiso 1 1 calc R U . . .
C5 C 0.4352(4) 0.5294(5) 0.6771(4) 0.0692(11) Uani 1 1 d . . . . .
H5 H 0.476126 0.483384 0.711767 0.083 Uiso 1 1 calc R U . . .
C4 C 0.5186(4) 0.6697(5) 0.6456(4) 0.0746(12) Uani 1 1 d . . . . .
H4 H 0.616034 0.718541 0.659601 0.090 Uiso 1 1 calc R U . . .
C18 C -0.1959(5) 0.5540(6) 0.6011(4) 0.0753(12) Uani 1 1 d . . . . .
H18 H -0.263364 0.553302 0.556276 0.090 Uiso 1 1 calc R U . . .
C17 C -0.1780(5) 0.6117(6) 0.6983(4) 0.0775(12) Uani 1 1 d . . . . .
H17 H -0.231312 0.653617 0.718191 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0240(6) 0.3287(5) 0.3071(3) 0.0780(12) Uani 1 1 d . . . . .
H23 H 0.001491 0.294651 0.249918 0.094 Uiso 0.5 1 calc R U P A 1
C11 C -0.0803(6) 0.1707(5) 0.6626(4) 0.0746(9) Uani 1 1 d . U . . .
H11 H -0.165562 0.157407 0.635146 0.089 Uiso 1 1 calc R U . . .
C21 C -0.1742(5) 0.4101(5) 0.3813(3) 0.0722(11) Uani 1 1 d . . . . .
H21 H -0.249335 0.428408 0.375500 0.087 Uiso 1 1 calc R U . . .
C8 C 0.1762(6) 0.2062(6) 0.7403(4) 0.0784(12) Uani 1 1 d . . . . .
H8 H 0.261697 0.217404 0.765696 0.094 Uiso 1 1 calc R U . . .
C22 C -0.1339(6) 0.3571(6) 0.2991(3) 0.0824(14) Uani 1 1 d . . . . .
H22 H -0.182410 0.340391 0.236908 0.099 Uiso 1 1 calc R U . . .
C10 C -0.0779(6) 0.0655(6) 0.7205(4) 0.0834(10) Uani 1 1 d . U . . .
H10 H -0.163197 -0.017844 0.734736 0.100 Uiso 0.5 1 calc R U P B 2
C9 C 0.0491(7) 0.0814(6) 0.7581(5) 0.0918(16) Uani 1 1 d . . . . .
H9 H 0.048868 0.007889 0.795478 0.110 Uiso 1 1 calc R U . . .
O1 O 0.0192(12) 0.2753(11) 0.2256(6) 0.115(3) Uani 0.5 1 d . . P C 2
H1 H 0.077798 0.341829 0.190333 0.173 Uiso 0.5 1 calc R U P C 2
O2 O -0.2035(10) -0.0507(9) 0.7467(8) 0.1062(18) Uani 0.5 1 d . U P D 1
H2A H -0.230136 -0.036876 0.802408 0.159 Uiso 0.5 1 calc R U P D 1


_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
C1 C6 1.396(5) . ?
C1 C13 1.519(4) . ?
C1 C2 1.370(5) . ?
C25 C13 1.527(5) . ?
C25 C24 1.380(5) . ?
C25 C20 1.397(5) . ?
C6 C7 1.472(5) . ?
C6 C5 1.382(5) . ?
C13 C12 1.522(5) . ?
C13 C14 1.521(4) . ?
C12 C7 1.392(5) . ?
C12 C11 1.384(6) . ?
C14 C15 1.383(5) . ?
C14 C19 1.391(4) . ?
C24 H24 0.9300 . ?
C24 C23 1.390(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.386(6) . ?
C20 C19 1.465(5) . ?
C20 C21 1.397(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C7 C8 1.385(6) . ?
C19 C18 1.400(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.383(7) . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.379(7) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.372(8) . ?
C23 O1 1.394(9) . ?
C11 H11 0.9300 . ?
C11 C10 1.374(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(9) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.385(8) . ?
C10 O2 1.353(10) . ?
C9 H9 0.9300 . ?
O1 H1 0.8200 . ?
O2 H2A 0.8200 . ?

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
C6 C1 C13 110.9(3) . . ?
C2 C1 C6 120.9(3) . . ?
C2 C1 C13 128.1(3) . . ?
C24 C25 C13 128.2(3) . . ?
C24 C25 C20 121.7(3) . . ?
C20 C25 C13 110.0(3) . . ?
C1 C6 C7 108.3(3) . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 C7 131.8(4) . . ?
C1 C13 C25 116.4(3) . . ?
C1 C13 C12 101.4(3) . . ?
C1 C13 C14 112.3(3) . . ?
C12 C13 C25 113.6(3) . . ?
C14 C13 C25 101.3(2) . . ?
C14 C13 C12 112.3(3) . . ?
C7 C12 C13 110.8(3) . . ?
C11 C12 C13 128.7(3) . . ?
C11 C12 C7 120.5(4) . . ?
C15 C14 C13 128.1(3) . . ?
C15 C14 C19 120.8(3) . . ?
C19 C14 C13 111.1(3) . . ?
C25 C24 H24 121.3 . . ?
C25 C24 C23 117.4(4) . . ?
C23 C24 H24 121.3 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C25 C20 C19 109.1(3) . . ?
C21 C20 C25 119.9(4) . . ?
C21 C20 C19 130.9(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C12 C7 C6 108.5(3) . . ?
C8 C7 C6 131.3(4) . . ?
C8 C7 C12 120.2(4) . . ?
C14 C19 C20 108.2(3) . . ?
C14 C19 C18 119.9(4) . . ?
C18 C19 C20 131.9(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.8(4) . . ?
C17 C18 H18 120.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 H17 119.6 . . ?
C24 C23 H23 119.2 . . ?
C24 C23 O1 115.7(6) . . ?
C22 C23 C24 121.5(4) . . ?
C22 C23 H23 119.2 . . ?
C22 C23 O1 122.8(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 C12 118.8(5) . . ?
C10 C11 H11 120.6 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 H21 121.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C11 C10 H10 119.4 . . ?
C11 C10 C9 121.2(5) . . ?
C9 C10 H10 119.4 . . ?
O2 C10 C11 118.7(7) . . ?
O2 C10 C9 119.9(7) . . ?
C8 C9 C10 120.2(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C23 O1 H1 109.5 . . ?
C10 O2 H2A 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
C1 C6 C7 C12 0.4(4) . . . . ?
C1 C6 C7 C8 -177.9(4) . . . . ?
C1 C6 C5 C4 1.8(6) . . . . ?
C1 C13 C12 C7 0.7(4) . . . . ?
C1 C13 C12 C11 179.0(4) . . . . ?
C1 C13 C14 C15 -51.0(5) . . . . ?
C1 C13 C14 C19 128.3(3) . . . . ?
C1 C2 C3 C4 2.6(6) . . . . ?
C25 C13 C12 C7 126.4(3) . . . . ?
C25 C13 C12 C11 -55.3(5) . . . . ?
C25 C13 C14 C15 -175.9(4) . . . . ?
C25 C13 C14 C19 3.4(4) . . . . ?
C25 C24 C23 C22 -1.6(7) . . . . ?
C25 C24 C23 O1 179.4(6) . . . . ?
C25 C20 C19 C14 -2.7(4) . . . . ?
C25 C20 C19 C18 175.1(5) . . . . ?
C25 C20 C21 C22 -1.7(6) . . . . ?
C6 C1 C13 C25 -124.2(3) . . . . ?
C6 C1 C13 C12 -0.4(3) . . . . ?
C6 C1 C13 C14 119.7(3) . . . . ?
C6 C1 C2 C3 -1.2(5) . . . . ?
C6 C7 C8 C9 177.8(5) . . . . ?
C6 C5 C4 C3 -0.3(7) . . . . ?
C13 C1 C6 C7 0.1(4) . . . . ?
C13 C1 C6 C5 -178.3(3) . . . . ?
C13 C1 C2 C3 175.6(3) . . . . ?
C13 C25 C24 C23 177.4(4) . . . . ?
C13 C25 C20 C19 5.0(4) . . . . ?
C13 C25 C20 C21 -176.2(4) . . . . ?
C13 C12 C7 C6 -0.7(4) . . . . ?
C13 C12 C7 C8 177.9(4) . . . . ?
C13 C12 C11 C10 -176.0(4) . . . . ?
C13 C14 C15 C16 177.9(4) . . . . ?
C13 C14 C19 C20 -0.7(4) . . . . ?
C13 C14 C19 C18 -178.8(4) . . . . ?
C12 C13 C14 C15 62.6(5) . . . . ?
C12 C13 C14 C19 -118.1(3) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C12 C11 C10 C9 -2.8(8) . . . . ?
C12 C11 C10 O2 172.6(7) . . . . ?
C14 C13 C12 C7 -119.5(3) . . . . ?
C14 C13 C12 C11 58.9(5) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C14 C19 C18 C17 1.3(7) . . . . ?
C24 C25 C13 C1 55.7(5) . . . . ?
C24 C25 C13 C12 -61.6(5) . . . . ?
C24 C25 C13 C14 177.8(4) . . . . ?
C24 C25 C20 C19 -177.6(3) . . . . ?
C24 C25 C20 C21 1.2(6) . . . . ?
C24 C23 C22 C21 1.1(8) . . . . ?
C2 C1 C6 C7 177.3(3) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C2 C1 C13 C25 58.8(5) . . . . ?
C2 C1 C13 C12 -177.5(3) . . . . ?
C2 C1 C13 C14 -57.3(5) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C20 C25 C13 C1 -127.1(3) . . . . ?
C20 C25 C13 C12 115.6(3) . . . . ?
C20 C25 C13 C14 -5.0(4) . . . . ?
C20 C25 C24 C23 0.5(6) . . . . ?
C20 C19 C18 C17 -176.3(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C15 C14 C19 C20 178.6(3) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C15 C16 C17 C18 1.7(8) . . . . ?
C7 C6 C5 C4 -176.2(4) . . . . ?
C7 C12 C11 C10 2.2(6) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C19 C14 C15 C16 -1.3(6) . . . . ?
C19 C20 C21 C22 176.8(4) . . . . ?
C19 C18 C17 C16 -2.4(8) . . . . ?
C5 C6 C7 C12 178.5(4) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C11 C12 C7 C6 -179.2(3) . . . . ?
C11 C12 C7 C8 -0.6(6) . . . . ?
C11 C10 C9 C8 1.9(9) . . . . ?
C21 C20 C19 C14 178.7(4) . . . . ?
C21 C20 C19 C18 -3.5(8) . . . . ?
O1 C23 C22 C21 -180.0(7) . . . . ?
O2 C10 C9 C8 -173.4(8) . . . . ?

_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 1.456
_oxdiff_exptl_absorpt_empirical_full_min 0.705
