# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_zrfsix-21-cu-alpha
_database_code_depnum_ccdc_archive 'CCDC 2408456'
loop_
_audit_author_name
_audit_author_address
'Komal Patil'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2025-02-04 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2025-02-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ZRFSIX-21-Cu-Alpha
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H22 Cu F6 N6 Zr, 5(H2 O), C2 H3 N'
_chemical_formula_sum            'C22 H35 Cu F6 N7 O5 Zr'
_chemical_formula_weight         746.33
_chemical_absolute_configuration unk
_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 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.4735(4)
_cell_length_b                   13.2070(4)
_cell_length_c                   14.6062(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2984.90(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6213
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      76.1660
_cell_measurement_theta_min      4.3860
_shelx_estimated_absorpt_T_max   0.753
_shelx_estimated_absorpt_T_min   0.638
_exptl_absorpt_coefficient_mu    4.488
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1516
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -3 -9 0.0368
1 2 -9 0.0472
-1 -3 9 0.0235
-8 0 -5 0.0724
3 -4 -8 0.0374
0 -9 -1 0.0574
-3 4 8 0.0301
1 8 -1 0.0267
7 -6 0 0.0302
-6 6 3 0.0633
10 2 -1 0.0132
10 -2 0 0.0088

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.067
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12941
_diffrn_reflns_point_group_measured_fraction_full 0.865
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.197
_diffrn_reflns_theta_min         4.401
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  30.00   1.00   15.44    --  -38.50  57.00  60.00   94
  2  ω   -107.00 -13.00   1.00   15.44    --  -38.50 -57.00 -90.00   94
  3  ω     89.00 178.00   1.00   61.74    --  111.00  45.00  30.00   89
  4  ω     38.00 113.00   1.00   61.74    --  111.00-111.00  90.00   75
  5  ω     41.00 133.00   1.00   61.74    --  111.00 -45.00 -90.00   92
  6  ω     38.00 113.00   1.00   61.74    --  111.00-111.00 150.00   75
  7  ω     71.00 178.00   1.00   61.74    --  111.00  15.00 -60.00  107
  8  ω    -29.00  19.00   1.00   15.44    --   41.88 -37.00 150.00   48
  9  ω     12.00 113.00   1.00   15.44    --   41.88  77.00  90.00  101
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    0.718
_reflns_Friedel_fraction_max     0.657
_reflns_number_gt                4789
_reflns_number_total             5245
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.17(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.003
_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)+(0.1089P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1371
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.83(2)
 0.17(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H,H,H,H) groups, All O(H,H) groups
3. Restrained distances
 O1-H1A
 0.84 with sigma of 0.02
 O3-H3A
 0.84 with sigma of 0.02
 O1-H1B
 0.84 with sigma of 0.02
 H5B-O5
 0.84 with sigma of 0.02
 H5C-H5B
 1.36 with sigma of 0.02
 O3-H3B
 0.84 with sigma of 0.02
 H3A-H3B
 1.3 with sigma of 0.02
 H1B-H1A
 1.36 with sigma of 0.02
 H1A-H5B
 2.45 with sigma of 0.02
 H4A-H2B
 2.6 with sigma of 0.02
 H4B-F2
 1.9 with sigma of 0.02
 O5-H5C
 0.9 with sigma of 0.02
4.a Free rotating group:
 O2(H2B,H2C), O4(H4A,H4B)
4.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19), C20(H20),
 N2(H2A), N5(H5A)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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
C1 C 0.6125(4) 0.6919(5) 0.5305(5) 0.0210(14) Uani 1 1 d . . . . .
H1 H 0.660607 0.712924 0.566131 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5463(4) 0.7589(5) 0.5163(5) 0.0189(14) Uani 1 1 d . . . . .
H2 H 0.549308 0.825259 0.541194 0.023 Uiso 1 1 calc R U . . .
C3 C 0.4739(4) 0.7293(5) 0.4648(5) 0.0190(13) Uani 1 1 d . . . . .
C4 C 0.4753(4) 0.6323(5) 0.4272(5) 0.0197(13) Uani 1 1 d . . . . .
H4 H 0.428957 0.609977 0.389660 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5437(4) 0.5690(5) 0.4445(5) 0.0198(13) Uani 1 1 d . . . . .
H5 H 0.542741 0.502678 0.419407 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4010(4) 0.7994(5) 0.4531(5) 0.0191(13) Uani 1 1 d . . . . .
C7 C 0.3615(4) 0.8567(5) 0.5225(5) 0.0198(13) Uani 1 1 d . . . . .
C8 C 0.3839(5) 0.8625(7) 0.6214(5) 0.0304(17) Uani 1 1 d . . . . .
H8A H 0.434363 0.819708 0.633632 0.046 Uiso 1 1 calc R U . . .
H8B H 0.397283 0.932738 0.637652 0.046 Uiso 1 1 calc R U . . .
H8C H 0.334853 0.838789 0.658001 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3557(4) 0.8207(5) 0.3734(5) 0.0209(14) Uani 1 1 d . . . . .
C10 C 0.3693(5) 0.7914(7) 0.2763(6) 0.0299(17) Uani 1 1 d . . . . .
H10A H 0.418252 0.744546 0.272159 0.045 Uiso 1 1 calc R U . . .
H10B H 0.317120 0.758314 0.252895 0.045 Uiso 1 1 calc R U . . .
H10C H 0.381510 0.852037 0.239867 0.045 Uiso 1 1 calc R U . . .
C11 C 0.8784(5) 0.3725(6) 0.4567(6) 0.0284(16) Uani 1 1 d . . . . .
H11A H 0.927922 0.329884 0.440496 0.043 Uiso 1 1 calc R U . . .
H11B H 0.828097 0.352237 0.420189 0.043 Uiso 1 1 calc R U . . .
H11C H 0.892244 0.443551 0.444049 0.043 Uiso 1 1 calc R U . . .
C12 C 0.8584(4) 0.3601(5) 0.5558(5) 0.0216(13) Uani 1 1 d . . . . .
C13 C 0.8984(4) 0.3006(6) 0.6222(5) 0.0216(14) Uani 1 1 d . . . . .
C14 C 0.8549(4) 0.3182(6) 0.7028(5) 0.0222(14) Uani 1 1 d . . . . .
C15 C 0.8688(5) 0.2834(6) 0.7994(5) 0.0291(16) Uani 1 1 d . . . . .
H15A H 0.917149 0.235453 0.801214 0.044 Uiso 1 1 calc R U . . .
H15B H 0.882127 0.341874 0.838210 0.044 Uiso 1 1 calc R U . . .
H15C H 0.816350 0.250133 0.821844 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9730(5) 0.2303(6) 0.6060(5) 0.0215(14) Uani 1 1 d . . . . .
C17 C 1.0426(5) 0.2584(5) 0.5527(6) 0.0247(14) Uani 1 1 d . . . . .
H17 H 1.044233 0.323348 0.524892 0.030 Uiso 1 1 calc R U . . .
C18 C 1.1093(4) 0.1914(5) 0.5403(6) 0.0235(14) Uani 1 1 d . . . . .
H18 H 1.157091 0.212121 0.504122 0.028 Uiso 1 1 calc R U . . .
C19 C 1.0432(4) 0.0695(6) 0.6297(5) 0.0236(14) Uani 1 1 d . . . . .
H19 H 1.042977 0.003879 0.656328 0.028 Uiso 1 1 calc R U . . .
C20 C 0.9744(4) 0.1339(6) 0.6463(6) 0.0235(14) Uani 1 1 d . . . . .
H20 H 0.928328 0.112888 0.684887 0.028 Uiso 1 1 calc R U . . .
N1 N 0.6120(3) 0.5970(4) 0.4956(4) 0.0164(11) Uani 1 1 d . . . . .
N2 N 0.2924(4) 0.8845(5) 0.3972(4) 0.0209(12) Uani 1 1 d . . . . .
H2A H 0.253540 0.908394 0.358804 0.025 Uiso 1 1 calc R U . . .
N3 N 0.2952(3) 0.9077(5) 0.4868(4) 0.0175(11) Uani 1 1 d . . . . .
N4 N 0.7926(4) 0.4113(5) 0.5942(5) 0.0207(12) Uani 1 1 d . . . . .
N5 N 0.7916(4) 0.3846(5) 0.6839(4) 0.0203(12) Uani 1 1 d . . . . .
H5A H 0.754404 0.407778 0.724384 0.024 Uiso 1 1 calc R U . . .
N6 N 1.1106(3) 0.0972(4) 0.5770(4) 0.0192(12) Uani 1 1 d . . . . .
F1 F 0.6928(3) 0.5781(4) 0.6802(3) 0.0247(9) Uani 1 1 d . . . . .
F3 F 0.6628(4) 0.6352(5) 0.9477(4) 0.0471(14) Uani 1 1 d . . . . .
F4 F 0.6996(3) 0.4671(3) 0.8297(4) 0.0322(11) Uani 1 1 d . . . . .
F5 F 0.5483(3) 0.5936(4) 0.8021(5) 0.0440(13) Uani 1 1 d . . . . .
F6 F 0.8026(3) 0.6498(4) 0.8258(4) 0.0395(11) Uani 1 1 d . . . . .
Cu1 Cu 0.70365(5) 0.50365(8) 0.54409(8) 0.0159(2) Uani 1 1 d . . . . .
Zr01 Zr 0.67548(4) 0.61737(4) 0.81356(6) 0.02617(18) Uani 1 1 d . . . . .
F2 F 0.6577(4) 0.7609(4) 0.7723(4) 0.0493(14) Uani 1 1 d D . . . .
O1 O 0.6208(4) 0.3450(5) 0.3162(8) 0.0493(15) Uani 1 1 d D . . . .
O2 O 0.5900(5) 0.9991(6) 0.5532(7) 0.0536(18) Uani 1 1 d G . . . .
H2B H 0.642469 1.003868 0.532114 0.080 Uiso 1 1 d DG U . . .
H2C H 0.557198 1.011506 0.506181 0.080 Uiso 1 1 d G U . . .
O3 O 0.9392(5) 0.5155(7) 0.8599(7) 0.058(2) Uani 1 1 d D . . . .
O4 O 0.5800(6) 0.9446(6) 0.7404(6) 0.059(2) Uani 1 1 d G . . . .
H4A H 0.616836 0.975466 0.705166 0.088 Uiso 1 1 d DG U . . .
H4B H 0.596430 0.881598 0.739798 0.088 Uiso 1 1 d DG U . . .
O5 O 0.6953(6) 0.5210(7) 0.2665(6) 0.058(2) Uani 1 1 d D . . . .
C22 C 0.7662(7) 1.0151(8) 0.5836(8) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.7935(12) 0.9129(14) 0.5665(12) 0.086(5) Uani 1 1 d . . . . .
H21A H 0.763723 0.886790 0.512194 0.129 Uiso 1 1 calc R U . . .
H21B H 0.779228 0.870542 0.619521 0.129 Uiso 1 1 calc R U . . .
H21C H 0.856040 0.911564 0.556219 0.129 Uiso 1 1 calc R U . . .
N7 N 0.7449(18) 1.102(2) 0.594(2) 0.165(10) Uani 1 1 d . . . . .
H1A H 0.580(14) 0.34(2) 0.279(17) 0.247 Uiso 1 1 d D U . . .
H5B H 0.678(17) 0.482(16) 0.309(11) 0.247 Uiso 1 1 d D U . . .
H5C H 0.744(13) 0.49(2) 0.25(2) 0.247 Uiso 1 1 d D U . . .
H3A H 0.984(16) 0.50(2) 0.83(3) 0.247 Uiso 1 1 d D U . . .
H1B H 0.64(2) 0.285(8) 0.33(2) 0.247 Uiso 1 1 d D U . . .
H3B H 0.93(2) 0.576(10) 0.84(2) 0.247 Uiso 1 1 d D U . . .


_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 H1 0.9500 . ?
C1 C2 1.369(10) . ?
C1 N1 1.354(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.405(9) . ?
C3 C4 1.394(10) . ?
C3 C6 1.469(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(10) . ?
C5 H5 0.9500 . ?
C5 N1 1.346(9) . ?
C6 C7 1.405(9) . ?
C6 C9 1.387(10) . ?
C7 C8 1.487(10) . ?
C7 N3 1.334(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.485(11) . ?
C9 N2 1.338(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.490(11) . ?
C12 C13 1.394(10) . ?
C12 N4 1.345(9) . ?
C13 C14 1.376(11) . ?
C13 C16 1.500(9) . ?
C14 C15 1.499(11) . ?
C14 N5 1.344(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.379(11) . ?
C16 C20 1.403(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(10) . ?
C18 H18 0.9500 . ?
C18 N6 1.354(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C19 N6 1.346(9) . ?
C20 H20 0.9500 . ?
N1 Cu1 2.008(5) . ?
N2 H2A 0.8800 . ?
N2 N3 1.345(9) . ?
N3 Cu1 2.019(6) 3_465 ?
N4 N5 1.357(9) . ?
N4 Cu1 1.979(6) . ?
N5 H5A 0.8800 . ?
N6 Cu1 2.020(6) 3 ?
F1 Cu1 2.225(5) . ?
F1 Zr01 2.033(5) . ?
F3 Zr01 1.984(6) . ?
F4 Zr01 2.033(5) . ?
F5 Zr01 2.000(4) . ?
F6 Zr01 2.021(5) . ?
Zr01 F2 2.007(5) . ?
O1 H1A 0.84(3) . ?
O1 H1B 0.85(3) . ?
O2 H2B 0.8699 . ?
O2 H2C 0.8701 . ?
O3 H3A 0.84(3) . ?
O3 H3B 0.85(3) . ?
O4 H4A 0.8703 . ?
O4 H4B 0.8701 . ?
O5 H5B 0.85(3) . ?
O5 H5C 0.90(3) . ?
C22 C21 1.44(2) . ?
C22 N7 1.21(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C2 C1 H1 118.7 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.5(6) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C6 119.9(6) . . ?
C4 C3 C2 117.0(6) . . ?
C4 C3 C6 123.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.6 . . ?
N1 C5 C4 122.8(6) . . ?
N1 C5 H5 118.6 . . ?
C7 C6 C3 126.1(6) . . ?
C9 C6 C3 127.8(6) . . ?
C9 C6 C7 106.0(6) . . ?
C6 C7 C8 128.8(6) . . ?
N3 C7 C6 108.9(6) . . ?
N3 C7 C8 122.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C10 132.6(6) . . ?
N2 C9 C6 106.3(6) . . ?
N2 C9 C10 121.0(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C13 C12 C11 130.2(7) . . ?
N4 C12 C11 120.5(7) . . ?
N4 C12 C13 109.3(7) . . ?
C12 C13 C16 125.6(7) . . ?
C14 C13 C12 106.4(6) . . ?
C14 C13 C16 128.0(7) . . ?
C13 C14 C15 133.1(7) . . ?
N5 C14 C13 106.9(7) . . ?
N5 C14 C15 119.9(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 121.5(7) . . ?
C17 C16 C20 118.0(7) . . ?
C20 C16 C13 120.5(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 118.3 . . ?
N6 C18 C17 123.5(7) . . ?
N6 C18 H18 118.3 . . ?
C20 C19 H19 119.0 . . ?
N6 C19 H19 119.0 . . ?
N6 C19 C20 121.9(7) . . ?
C16 C20 H20 120.1 . . ?
C19 C20 C16 119.7(7) . . ?
C19 C20 H20 120.1 . . ?
C1 N1 Cu1 115.6(4) . . ?
C5 N1 C1 117.8(6) . . ?
C5 N1 Cu1 125.6(5) . . ?
C9 N2 H2A 124.1 . . ?
C9 N2 N3 111.8(6) . . ?
N3 N2 H2A 124.1 . . ?
C7 N3 N2 106.9(6) . . ?
C7 N3 Cu1 132.1(5) . 3_465 ?
N2 N3 Cu1 120.8(4) . 3_465 ?
C12 N4 N5 106.3(6) . . ?
C12 N4 Cu1 133.0(5) . . ?
N5 N4 Cu1 120.6(4) . . ?
C14 N5 N4 111.1(6) . . ?
C14 N5 H5A 124.5 . . ?
N4 N5 H5A 124.5 . . ?
C18 N6 Cu1 121.5(5) . 3 ?
C19 N6 C18 117.7(6) . . ?
C19 N6 Cu1 120.6(5) . 3 ?
Zr01 F1 Cu1 168.2(3) . . ?
N1 Cu1 N3 89.6(2) . 3_565 ?
N1 Cu1 N6 89.2(2) . 3_455 ?
N1 Cu1 F1 89.5(2) . . ?
N3 Cu1 N6 168.9(3) 3_565 3_455 ?
N3 Cu1 F1 99.6(2) 3_565 . ?
N4 Cu1 N1 178.9(3) . . ?
N4 Cu1 N3 91.3(2) . 3_565 ?
N4 Cu1 N6 90.1(2) . 3_455 ?
N4 Cu1 F1 89.7(2) . . ?
N6 Cu1 F1 91.5(2) 3_455 . ?
F3 Zr01 F1 171.8(2) . . ?
F3 Zr01 F4 91.1(2) . . ?
F3 Zr01 F5 90.2(3) . . ?
F3 Zr01 F6 89.1(3) . . ?
F3 Zr01 F2 99.9(3) . . ?
F4 Zr01 F1 80.7(2) . . ?
F5 Zr01 F1 90.6(2) . . ?
F5 Zr01 F4 92.1(2) . . ?
F5 Zr01 F6 176.8(2) . . ?
F5 Zr01 F2 89.3(3) . . ?
F6 Zr01 F1 90.6(2) . . ?
F6 Zr01 F4 91.0(2) . . ?
F2 Zr01 F1 88.3(2) . . ?
F2 Zr01 F4 168.9(2) . . ?
F2 Zr01 F6 87.7(3) . . ?
H1A O1 H1B 107(5) . . ?
H2B O2 H2C 104.6 . . ?
H3A O3 H3B 100(4) . . ?
H4A O4 H4B 104.5 . . ?
H5B O5 H5C 101(4) . . ?
N7 C22 C21 177(2) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5A F4 0.88 1.92 2.783(8) 165.3 . yes

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 C2 C3 C4 -2.5(10) . . . . ?
C1 C2 C3 C6 177.2(7) . . . . ?
C2 C1 N1 C5 0.6(10) . . . . ?
C2 C1 N1 Cu1 -168.8(5) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C2 C3 C6 C7 -46.3(11) . . . . ?
C2 C3 C6 C9 135.6(8) . . . . ?
C3 C4 C5 N1 -1.4(11) . . . . ?
C3 C6 C7 C8 1.4(13) . . . . ?
C3 C6 C7 N3 -177.2(7) . . . . ?
C3 C6 C9 C10 -7.2(14) . . . . ?
C3 C6 C9 N2 176.7(7) . . . . ?
C4 C3 C6 C7 133.4(8) . . . . ?
C4 C3 C6 C9 -44.8(11) . . . . ?
C4 C5 N1 C1 -0.3(10) . . . . ?
C4 C5 N1 Cu1 167.9(5) . . . . ?
C6 C3 C4 C5 -176.9(7) . . . . ?
C6 C7 N3 N2 -0.4(8) . . . . ?
C6 C7 N3 Cu1 174.7(5) . . . 3_465 ?
C6 C9 N2 N3 1.6(8) . . . . ?
C7 C6 C9 C10 174.3(9) . . . . ?
C7 C6 C9 N2 -1.7(8) . . . . ?
C8 C7 N3 N2 -179.1(7) . . . . ?
C8 C7 N3 Cu1 -4.0(11) . . . 3_465 ?
C9 C6 C7 C8 179.9(8) . . . . ?
C9 C6 C7 N3 1.3(8) . . . . ?
C9 N2 N3 C7 -0.8(8) . . . . ?
C9 N2 N3 Cu1 -176.5(5) . . . 3_465 ?
C10 C9 N2 N3 -175.0(7) . . . . ?
C11 C12 C13 C14 179.3(7) . . . . ?
C11 C12 C13 C16 -1.8(12) . . . . ?
C11 C12 N4 N5 -179.5(6) . . . . ?
C11 C12 N4 Cu1 3.7(11) . . . . ?
C12 C13 C14 C15 -175.5(8) . . . . ?
C12 C13 C14 N5 0.5(8) . . . . ?
C12 C13 C16 C17 43.6(11) . . . . ?
C12 C13 C16 C20 -137.4(8) . . . . ?
C12 N4 N5 C14 0.0(8) . . . . ?
C13 C12 N4 N5 0.3(8) . . . . ?
C13 C12 N4 Cu1 -176.4(5) . . . . ?
C13 C14 N5 N4 -0.3(8) . . . . ?
C13 C16 C17 C18 179.8(8) . . . . ?
C13 C16 C20 C19 179.2(7) . . . . ?
C14 C13 C16 C17 -137.8(8) . . . . ?
C14 C13 C16 C20 41.3(12) . . . . ?
C15 C14 N5 N4 176.4(7) . . . . ?
C16 C13 C14 C15 5.6(14) . . . . ?
C16 C13 C14 N5 -178.3(7) . . . . ?
C16 C17 C18 N6 0.9(12) . . . . ?
C17 C16 C20 C19 -1.8(11) . . . . ?
C17 C18 N6 C19 -1.4(11) . . . . ?
C17 C18 N6 Cu1 172.6(6) . . . 3 ?
C20 C16 C17 C18 0.8(11) . . . . ?
C20 C19 N6 C18 0.3(11) . . . . ?
C20 C19 N6 Cu1 -173.8(6) . . . 3 ?
N1 C1 C2 C3 0.9(11) . . . . ?
N4 C12 C13 C14 -0.6(8) . . . . ?
N4 C12 C13 C16 178.3(7) . . . . ?
N6 C19 C20 C16 1.3(12) . . . . ?
Cu1 N4 N5 C14 177.2(5) . . . . ?

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.83(2)
2 0.17(2)

####################################################################### 
# 
# 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_ZRFSIX-21-Cu-Beta
_database_code_depnum_ccdc_archive 'CCDC 2408457'
loop_
_audit_author_name
_audit_author_address
'Komal Patil'
;University of Canterbury
New Zealand
;
_audit_update_record             
;
2024-12-07 deposited with the CCDC.	2025-02-07 downloaded from the CCDC.
;
_audit_creation_date             2024-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ZRFSIX-21-Cu-Beta
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H22 Cu F6 N6 Zr 3[CH4O], 2[C2H6O2]'
_chemical_formula_sum            'C20 H22 Cu F6 N6 Zr'
_chemical_formula_weight         615.19
_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 0.0181 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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.6449(17)
_cell_length_b                   16.654(3)
_cell_length_c                   14.6352(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3569.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1259
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      64.0690
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 6 1 0.0391
1 11 -1 0.0617
-1 -11 1 0.0617
2 -1 -9 0.0374
-7 2 6 0.0315
7 -2 -6 0.0315
-8 2 -4 0.0377
8 1 6 0.0384
9 -4 2 0.0084

_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.049
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.333
_diffrn_reflns_theta_min         4.020
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.6501
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  22.00   1.00   25.00    --  -38.50  19.00-120.00   84
  2  ω     -8.00  52.00   1.00   25.00    --   42.00 -37.00  30.00   60
  3  ω     73.00 107.00   1.00  100.00    --  103.81 -45.00 150.00   34
  4  ω     99.00 166.00   1.00  100.00    --  103.81 125.00 -30.00   67
  5  ω     95.00 177.00   1.00  100.00    --  103.81  30.00 120.00   82
  6  ω     35.00  86.00   1.00  100.00    --  103.81-125.00  30.00   51
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2125
_reflns_number_total             3612
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.421
_refine_diff_density_min         -2.430
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     435
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_gt           0.1131
_refine_ls_restrained_S_all      1.042
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2864
_refine_ls_wR_factor_ref         0.3335
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.61348
 0.38652
2. Restrained distances
 C2-C1
 1.35 with sigma of 0.02
 C4-C5
 1.35 with sigma of 0.02
 C10A-C9A
 1.35 with sigma of 0.02
 C7A-C8A
 1.35 with sigma of 0.02
3. Restrained planarity
 C1, C3, C4, N2, N1
 with sigma of 0.1
 C10_$1, C7_$1, C6_$1, N3_$1
 with sigma of 0.1
 N3A, C1A, C2A, C3A, C4A, C5A
 with sigma of 0.1
 C8, C10, N3, C6, C7, C9
 with sigma of 0.1
 N1A, N2A, C9A, C6A, C7A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N3 \\sim N1A \\sim N2A \\sim C6 \\sim C9A \\sim C7 \\sim C8 \\sim C6A \\sim C7A
\\sim C10 \\sim C8A \\sim C9 \\sim C10A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 2A
N1 \\sim N3A \\sim C1A \\sim C2A \\sim C3A \\sim C4 \\sim N2 \\sim C5A \\sim
C4A \\sim C3 \\sim C1 \\sim C2 \\sim C5: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01 within 2A
F3A \\sim F3 \\sim F4 \\sim F4A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01 within 2A
Uanis(F2A) = Uanis(F2)
Uanis(F4) = Uanis(F4A) = Uanis(F3) = Uanis(F3A)
5. Others
 Sof(F3A)=1-FVAR(1)
 Sof(F2A)=Sof(F4A)=0.5*(1-FVAR(2))
 Sof(F2)=Sof(F4)=0.5*FVAR(2)
 Sof(F3)=FVAR(1)
 Fixed Sof: C1(0.5) N1(0.5) N2(0.5) H2(0.5) C4(0.5) C3(0.5) N3A(0.5) C5A(0.5)
 H5A(0.5) C4A(0.5) H4A(0.5) C3A(0.5) C2A(0.5) H2A(0.5) C1A(0.5) H1A(0.5)
 C5(0.5) H5B(0.5) H5C(0.5) H5D(0.5) C2(0.5) H2B(0.5) H2C(0.5) H2D(0.5) C8(0.5)
 C7(0.5) H7(0.5) C6(0.5) H6(0.5) N3(0.5) C10(0.5) H10(0.5) C9(0.5) H9(0.5)
 C7A(0.5) C6A(0.5) C9A(0.5) N2A(0.5) H2AA(0.5) N1A(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5A(H5A), C4A(H4A), C2A(H2A), C1A(H1A), C7(H7), C6(H6), C10(H10),
 C9(H9), N2A(H2AA)
6.b Fitted pentagon refined as free rotating group:
 C1(N1,N2,C4,C3), C7A(C6A,C9A,N2A,N1A)
6.c Fitted hexagon refined as free rotating group:
 N3A(C5A,C4A,C3A,C2A,C1A), C8(C7,C6,N3,C10,C9)
6.d Idealised Me refined as rotating group:
 C5(H5B,H5C,H5D), C2(H2B,H2C,H2D), C8A(H8AA,H8AB,H8AC), C10A(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.750000 0.500000 -0.30943(15) 0.0627(7) Uani 1 2 d S T P . .
Cu1 Cu 0.72697(14) 0.750000 -0.250000 0.0425(8) Uani 1 2 d S T P . .
F1 F 0.7333(5) 0.6174(4) -0.3005(6) 0.0565(19) Uani 1 1 d . . . . .
F2 F 0.750000 0.500000 -0.1717(9) 0.059(4) Uani 0.745(19) 2 d S T P A 1
F3 F 0.6198(10) 0.4722(12) -0.3164(13) 0.082(3) Uani 0.745(19) 1 d . U P A 1
F4 F 0.750000 0.500000 -0.4455(16) 0.082(3) Uani 0.745(19) 2 d S TU P A 1
C1 C 0.5625(12) 0.7401(9) -0.1132(12) 0.049(4) Uani 0.5 1 d DG U P B 1
N1 N 0.6374(12) 0.7056(11) -0.1606(12) 0.048(4) Uani 0.5 1 d G U P B 1
N2 N 0.6552(10) 0.6291(10) -0.1217(12) 0.046(4) Uani 0.5 1 d G U P B 1
H2 H 0.698329 0.595464 -0.138817 0.055 Uiso 0.5 1 calc R U P B 1
C4 C 0.5913(11) 0.6163(9) -0.0502(11) 0.043(4) Uani 0.5 1 d DG U P B 1
C3 C 0.5339(10) 0.6849(11) -0.0450(10) 0.041(4) Uani 0.5 1 d G U P B 1
N3A N 0.6284(11) 0.7302(11) -0.1597(12) 0.043(4) Uani 0.5 1 d G U P B 2
C5A C 0.6267(11) 0.6583(10) -0.1116(13) 0.047(4) Uani 0.5 1 d G U P B 2
H5A H 0.666464 0.615734 -0.128489 0.056 Uiso 0.5 1 calc R U P B 2
C4A C 0.5667(12) 0.6486(10) -0.0388(12) 0.045(4) Uani 0.5 1 d G U P B 2
H4A H 0.565567 0.599406 -0.005912 0.054 Uiso 0.5 1 calc R U P B 2
C3A C 0.5085(11) 0.7108(12) -0.0141(10) 0.053(5) Uani 0.5 1 d G U P B 2
C2A C 0.5102(11) 0.7828(11) -0.0622(11) 0.056(4) Uani 0.5 1 d G U P B 2
H2A H 0.470444 0.825295 -0.045347 0.067 Uiso 0.5 1 calc R U P B 2
C1A C 0.5702(12) 0.7925(10) -0.1350(12) 0.053(4) Uani 0.5 1 d G U P B 2
H1A H 0.571341 0.841624 -0.167925 0.064 Uiso 0.5 1 calc R U P B 2
C5 C 0.5960(16) 0.5430(12) -0.0007(15) 0.048(4) Uani 0.5 1 d D U P B 1
H5B H 0.644330 0.509159 -0.026455 0.072 Uiso 0.5 1 calc R U P B 1
H5C H 0.537371 0.514960 -0.005049 0.072 Uiso 0.5 1 calc R U P B 1
H5D H 0.609674 0.554405 0.063563 0.072 Uiso 0.5 1 calc R U P B 1
C2 C 0.5322(17) 0.8154(14) -0.1380(19) 0.055(4) Uani 0.5 1 d D U P B 1
H2B H 0.575360 0.839260 -0.181399 0.083 Uiso 0.5 1 calc R U P B 1
H2C H 0.527924 0.849438 -0.083574 0.083 Uiso 0.5 1 calc R U P B 1
H2D H 0.471984 0.810933 -0.166662 0.083 Uiso 0.5 1 calc R U P B 1
C8 C 0.9620(10) 0.6982(14) -0.0243(10) 0.050(5) Uani 0.5 1 d G U P B 1
C7 C 0.9727(10) 0.6684(13) -0.1123(11) 0.056(4) Uani 0.5 1 d G U P B 1
H7 H 1.026014 0.638854 -0.127839 0.068 Uiso 0.5 1 calc R U P B 1
C6 C 0.9056(12) 0.6818(14) -0.1776(9) 0.049(4) Uani 0.5 1 d G U P B 1
H6 H 0.912905 0.661445 -0.237806 0.059 Uiso 0.5 1 calc R U P B 1
N3 N 0.8276(10) 0.7251(15) -0.1549(11) 0.047(4) Uani 0.5 1 d G U P B 1
C10 C 0.8169(9) 0.7549(13) -0.0668(12) 0.051(4) Uani 0.5 1 d G U P B 1
H10 H 0.763605 0.784452 -0.051315 0.061 Uiso 0.5 1 calc R U P B 1
C9 C 0.8841(10) 0.7415(12) -0.0015(9) 0.057(4) Uani 0.5 1 d G U P B 1
H9 H 0.876713 0.761861 0.058653 0.068 Uiso 0.5 1 calc R U P B 1
C7A C 0.8581(11) 0.7360(13) -0.0776(12) 0.056(4) Uani 0.5 1 d DG U P B 2
C6A C 0.9449(11) 0.6995(14) -0.0657(10) 0.053(4) Uani 0.5 1 d G U P B 2
C9A C 0.9636(10) 0.6524(13) -0.1444(12) 0.057(4) Uani 0.5 1 d DG U P B 2
N2A N 0.8883(11) 0.6598(15) -0.2050(10) 0.055(4) Uani 0.5 1 d G U P B 2
H2AA H 0.883011 0.636515 -0.258666 0.066 Uiso 0.5 1 calc R U P B 2
N1A N 0.8231(10) 0.7115(16) -0.1637(13) 0.057(5) Uani 0.5 1 d G U P B 2
C8A C 0.8047(17) 0.7905(18) -0.0337(18) 0.059(4) Uani 0.5 1 d D U P B 2
H8AA H 0.771878 0.763950 0.016231 0.088 Uiso 0.5 1 calc R U P B 2
H8AB H 0.760695 0.813438 -0.076830 0.088 Uiso 0.5 1 calc R U P B 2
H8AC H 0.843107 0.833443 -0.008727 0.088 Uiso 0.5 1 calc R U P B 2
C10A C 1.0342(16) 0.6011(18) -0.1698(18) 0.067(5) Uani 0.5 1 d D U P B 2
H10A H 1.090007 0.616049 -0.137047 0.101 Uiso 0.5 1 calc R U P B 2
H10B H 1.044563 0.605470 -0.235759 0.101 Uiso 0.5 1 calc R U P B 2
H10C H 1.017642 0.545699 -0.154489 0.101 Uiso 0.5 1 calc R U P B 2
F2A F 0.887(4) 0.525(6) -0.259(4) 0.059(4) Uani 0.127(9) 1 d . . P A 2
F3A F 0.605(3) 0.506(3) -0.289(5) 0.082(3) Uani 0.255(19) 1 d . U P A 2
F4A F 0.800(6) 0.496(5) -0.434(6) 0.082(3) Uani 0.127(9) 1 d . U P A 2


_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 F1 1.974(7) 2_665 ?
Zr1 F1 1.974(7) . ?
Zr1 F2 2.016(14) . ?
Zr1 F3 1.964(14) . ?
Zr1 F3 1.964(14) 2_665 ?
Zr1 F4 1.99(2) . ?
Zr1 F2A 2.18(6) 2_665 ?
Zr1 F2A 2.18(6) . ?
Zr1 F3A 2.14(5) . ?
Zr1 F3A 2.14(5) 2_665 ?
Zr1 F4A 1.97(9) 2_665 ?
Zr1 F4A 1.97(9) . ?
Cu1 F1 2.331(8) 3_564 ?
Cu1 F1 2.331(8) . ?
Cu1 N1 1.995(10) . ?
Cu1 N1 1.99(3) 3_564 ?
Cu1 N3A 1.984(10) . ?
Cu1 N3A 1.984(10) 3_564 ?
Cu1 N3 2.069(10) . ?
Cu1 N3 2.07(2) 3_564 ?
Cu1 N1A 2.00(3) 3_564 ?
Cu1 N1A 1.997(13) . ?
C1 N1 1.4200 . ?
C1 C3 1.4200 . ?
C1 C2 1.379(17) . ?
N1 N2 1.4200 . ?
N2 H2 0.8800 . ?
N2 C4 1.4200 . ?
C4 C3 1.4200 . ?
C4 C5 1.420(17) . ?
C3 C8 1.478(13) 6 ?
N3A C5A 1.3900 . ?
N3A C1A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C3A C6A 1.51(8) 6 ?
C2A H2A 0.9500 . ?
C2A C1A 1.3900 . ?
C1A H1A 0.9500 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C8 C7 1.3900 . ?
C8 C9 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 N3 1.3900 . ?
N3 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 H9 0.9500 . ?
C7A C6A 1.4200 . ?
C7A N1A 1.4200 . ?
C7A C8A 1.360(18) . ?
C6A C9A 1.4200 . ?
C9A N2A 1.4200 . ?
C9A C10A 1.392(18) . ?
N2A H2AA 0.8800 . ?
N2A N1A 1.4200 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
F2A F3A 0.68(8) 2_665 ?
F4A F4A 1.48(17) 2_665 ?

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
F1 Zr1 F1 172.4(5) 2_665 . ?
F1 Zr1 F2 86.2(2) 2_665 . ?
F1 Zr1 F2 86.2(2) . . ?
F1 Zr1 F4 93.8(2) 2_665 . ?
F1 Zr1 F4 93.8(2) . . ?
F1 Zr1 F2A 85(2) . . ?
F1 Zr1 F2A 85(2) 2_665 2_665 ?
F1 Zr1 F2A 93(2) . 2_665 ?
F1 Zr1 F2A 93(2) 2_665 . ?
F1 Zr1 F3A 79.6(13) 2_665 2_665 ?
F1 Zr1 F3A 99.3(13) . 2_665 ?
F1 Zr1 F3A 99.3(13) 2_665 . ?
F1 Zr1 F3A 79.6(13) . . ?
F2 Zr1 F2A 70.4(16) . 2_665 ?
F2 Zr1 F3A 82.0(19) . 2_665 ?
F3 Zr1 F1 83.7(6) 2_665 . ?
F3 Zr1 F1 96.7(6) . . ?
F3 Zr1 F1 96.7(6) 2_665 2_665 ?
F3 Zr1 F1 83.7(6) . 2_665 ?
F3 Zr1 F2 93.0(6) . . ?
F3 Zr1 F2 93.0(6) 2_665 . ?
F3 Zr1 F3 174.1(12) . 2_665 ?
F3 Zr1 F4 87.0(6) 2_665 . ?
F3 Zr1 F4 87.0(6) . . ?
F3 Zr1 F2A 163.2(19) 2_665 2_665 ?
F3 Zr1 F2A 22.7(16) . 2_665 ?
F3 Zr1 F3A 162.8(14) . 2_665 ?
F3 Zr1 F3A 19.8(14) 2_665 2_665 ?
F3 Zr1 F4A 108(3) 2_665 2_665 ?
F3 Zr1 F4A 66(3) . 2_665 ?
F4 Zr1 F2 180.0 . . ?
F4 Zr1 F2A 109.6(16) . 2_665 ?
F4 Zr1 F3A 98.0(19) . 2_665 ?
F2A Zr1 F2A 141(3) 2_665 . ?
F3A Zr1 F2A 149(3) . . ?
F3A Zr1 F2A 18(2) 2_665 . ?
F3A Zr1 F3A 164(4) 2_665 . ?
F4A Zr1 F1 89(2) 2_665 . ?
F4A Zr1 F1 98(2) . . ?
F4A Zr1 F2A 131(3) 2_665 . ?
F4A Zr1 F2A 88(3) . . ?
F4A Zr1 F3A 120(3) . . ?
F4A Zr1 F3A 76(3) 2_665 . ?
F4A Zr1 F4A 44(5) . 2_665 ?
F1 Cu1 F1 175.4(4) . 3_564 ?
N1 Cu1 F1 83.3(6) . . ?
N1 Cu1 F1 99.8(15) 3_564 . ?
N1 Cu1 F1 83.3(15) 3_564 3_564 ?
N1 Cu1 F1 99.8(6) . 3_564 ?
N1 Cu1 N1 97.8(19) 3_564 . ?
N1 Cu1 N3 87.3(9) . . ?
N1 Cu1 N3 169.7(17) . 3_564 ?
N1 Cu1 N3 169.7(14) 3_564 . ?
N1 Cu1 N3 87.3(19) 3_564 3_564 ?
N1 Cu1 N1A 86(2) 3_564 3_564 ?
N1 Cu1 N1A 175.8(18) . 3_564 ?
N3A Cu1 F1 94.7(6) . . ?
N3A Cu1 F1 88.6(6) 3_564 . ?
N3A Cu1 N1A 92.2(9) . . ?
N3A Cu1 N1A 170.8(9) 3_564 . ?
N3 Cu1 F1 87.1(7) . 3_564 ?
N3 Cu1 F1 89.7(15) 3_564 3_564 ?
N3 Cu1 F1 89.7(7) . . ?
N3 Cu1 F1 87.1(16) 3_564 . ?
N3 Cu1 N3 89.2(17) . 3_564 ?
N1A Cu1 F1 82.4(8) . . ?
N1A Cu1 F1 94.3(17) 3_564 . ?
N1A Cu1 N1A 90(2) 3_564 . ?
Zr1 F1 Cu1 164.6(4) . . ?
N1 C1 C3 108.0 . . ?
C2 C1 N1 119.2(15) . . ?
C2 C1 C3 132.8(15) . . ?
C1 N1 Cu1 132.7(9) . . ?
C1 N1 N2 108.0 . . ?
N2 N1 Cu1 118.4(9) . . ?
N1 N2 H2 126.0 . . ?
C4 N2 N1 108.0 . . ?
C4 N2 H2 126.0 . . ?
N2 C4 C5 118.2(13) . . ?
C3 C4 N2 108.0 . . ?
C3 C4 C5 133.8(13) . . ?
C1 C3 C8 126.4(14) . 6 ?
C4 C3 C1 108.0 . . ?
C4 C3 C8 125.4(14) . 6 ?
C5A N3A Cu1 119.6(9) . . ?
C5A N3A C1A 120.0 . . ?
C1A N3A Cu1 119.7(9) . . ?
N3A C5A H5A 120.0 . . ?
N3A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
N3A C1A H1A 120.0 . . ?
C2A C1A N3A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H5B C5 H5D 109.5 . . ?
H5C C5 H5D 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C7 C8 C3 120(3) . 6_655 ?
C7 C8 C9 120.0 . . ?
C9 C8 C3 120(3) . 6_655 ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 N3 120.0 . . ?
N3 C6 H6 120.0 . . ?
C6 N3 Cu1 121.9(10) . . ?
C10 N3 Cu1 118.1(10) . . ?
C10 N3 C6 120.0 . . ?
N3 C10 H10 120.0 . . ?
N3 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C6A C7A N1A 108.0 . . ?
C8A C7A C6A 137.9(17) . . ?
C8A C7A N1A 113.8(17) . . ?
C7A C6A C9A 108.0 . . ?
N2A C9A C6A 108.0 . . ?
C10A C9A C6A 134.3(16) . . ?
C10A C9A N2A 117.6(15) . . ?
C9A N2A H2AA 126.0 . . ?
C9A N2A N1A 108.0 . . ?
N1A N2A H2AA 126.0 . . ?
C7A N1A Cu1 136.3(12) . . ?
N2A N1A Cu1 113.6(11) . . ?
N2A N1A C7A 108.0 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
F3A F2A Zr1 78(7) 2_665 . ?
F2A F3A Zr1 84(7) 2_665 . ?
F4A F4A Zr1 68(3) 2_665 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N2 H2 F2 0.88 1.83 2.661(13) 157.9 . yes
N2A H2AA F2A 0.88 1.86 2.39(10) 116.3 . yes
N2A H2AA F3A 0.88 2.43 3.03(5) 126.2 2_665 yes

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
Cu1 N1 N2 C4 170.6(17) . . . . ?
Cu1 N3A C5A C4A 170.2(15) . . . . ?
Cu1 N3A C1A C2A -170.2(15) . . . . ?
Cu1 N3 C10 C9 -178.2(16) . . . . ?
C1 N1 N2 C4 0.0 . . . . ?
N1 C1 C3 C4 0.0 . . . . ?
N1 C1 C3 C8 176(2) . . . 6 ?
N1 N2 C4 C3 0.0 . . . . ?
N1 N2 C4 C5 -180(2) . . . . ?
N2 C4 C3 C1 0.0 . . . . ?
N2 C4 C3 C8 -176(2) . . . 6 ?
C3 C1 N1 Cu1 -169(2) . . . . ?
C3 C1 N1 N2 0.0 . . . . ?
C3 C8 C7 C6 -179(4) 6_655 . . . ?
C3 C8 C9 C10 179(4) 6_655 . . . ?
N3A C5A C4A C3A 0.0 . . . . ?
C5A N3A C1A C2A 0.0 . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C5A C4A C3A C6A -179(3) . . . 6 ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A N3A 0.0 . . . . ?
C3A C6A C9A N2A -178(4) 6_655 . . . ?
C3A C6A C9A C10A 6(5) 6_655 . . . ?
C1A N3A C5A C4A 0.0 . . . . ?
C5 C4 C3 C1 180(3) . . . . ?
C5 C4 C3 C8 4(3) . . . 6 ?
C2 C1 N1 Cu1 11(2) . . . . ?
C2 C1 N1 N2 179(2) . . . . ?
C2 C1 C3 C4 -179(3) . . . . ?
C2 C1 C3 C8 -4(3) . . . 6 ?
C8 C7 C6 N3 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C6 N3 Cu1 178.1(17) . . . . ?
C7 C6 N3 C10 0.0 . . . . ?
C6 N3 C10 C9 0.0 . . . . ?
N3 C10 C9 C8 0.0 . . . . ?
C9 C8 C7 C6 0.0 . . . . ?
C7A C6A C9A N2A 0.0 . . . . ?
C7A C6A C9A C10A -177(3) . . . . ?
C6A C3A C2A C1A 179(3) 6 . . . ?
C6A C7A N1A Cu1 -162(2) . . . . ?
C6A C7A N1A N2A 0.0 . . . . ?
C6A C9A N2A N1A 0.0 . . . . ?
C9A N2A N1A Cu1 166.2(19) . . . . ?
C9A N2A N1A C7A 0.0 . . . . ?
N1A C7A C6A C3A 178(4) . . . 6_655 ?
N1A C7A C6A C9A 0.0 . . . . ?
C8A C7A C6A C3A 4(5) . . . 6_655 ?
C8A C7A C6A C9A -174(3) . . . . ?
C8A C7A N1A Cu1 14(3) . . . . ?
C8A C7A N1A N2A 176(3) . . . . ?
C10A C9A N2A N1A 177(3) . . . . ?

_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 -0.034 -0.259 -0.008 1305.4 467.5 '12[CH4O], 8[C2H6O2]'

_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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.61348
2 0.38652

