# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_a_120k
_database_code_depnum_ccdc_archive 'CCDC 2243196'
loop_
_audit_author_name
_audit_author_address
'Masanori Wakizaka'
;Tohoku University
Japan
;
_audit_update_record             
;
2023-02-20 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_audit_creation_date             2021-11-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Cu(chxn)2I]I'
_chemical_formula_moiety         '2(I), C12 H28 Cu N4'
_chemical_formula_sum            'C12 H28 Cu I2 N4'
_chemical_formula_weight         545.72
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C12 N4 I2 H28'
_chemical_oxdiff_usercomment     '120 K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   9.3636(2)
_cell_length_b                   9.3636(2)
_cell_length_c                   18.1008(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1374.40(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    19945
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.9110
_cell_measurement_theta_min      3.2890
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24499
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.781
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  19.00   0.50    1.00    --    0.00  45.00  18.22   50
  2  ω     20.00  49.00   0.50    1.00    --    0.00  45.00  18.22   58
  3  ω     59.00  89.00   0.50    1.00    --    0.00  45.00  18.22   60
  4  ω    -78.00 -53.00   0.50    1.00    --    0.00  45.00  60.00   50
  5  ω      5.00  34.00   0.50    1.00    --    0.00  45.00  60.00   58
  6  ω    -89.00 -58.00   0.50    1.00    --    0.00  45.00 150.00   62
  7  ω    -89.00  36.00   0.50    1.00    --    0.00  45.00 120.00  250
  8  ω     12.00  37.00   0.50    1.00    --    0.00  45.00   0.00   50
  9  ω     64.00  89.00   0.50    1.00    --    0.00  45.00   0.00   50
 10  ω    -43.00 -18.00   0.50    1.00    --    0.00  45.00  18.22   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0658445000
_diffrn_orient_matrix_UB_12      0.0161975000
_diffrn_orient_matrix_UB_13      0.0046078000
_diffrn_orient_matrix_UB_21      0.0567247000
_diffrn_orient_matrix_UB_22      0.0859563000
_diffrn_orient_matrix_UB_23      -0.0016162000
_diffrn_orient_matrix_UB_31      -0.0103444000
_diffrn_orient_matrix_UB_32      -0.0016813000
_diffrn_orient_matrix_UB_33      -0.0388434000
_diffrn_oxdiff_digest_frames     
;
015e849c0b1746bba41609c44f1a26e3c400029e280
;
_diffrn_oxdiff_digest_hkl        
;
01995236b594a0688454076619de1611d7c476
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.912
_reflns_number_gt                2907
_reflns_number_total             2940
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 1179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_coef       0.0009(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   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0136
_refine_ls_R_factor_gt           0.0132
_refine_ls_restrained_S_all      1.060
_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)+(0.0156P)²+0.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C4(H4A,H4B)
;
_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
I2 I 0.56830(2) 1.000000 0.666667 0.01602(5) Uani 1 2 d S T P . .
I1 I 0.16648(2) 1.16648(2) 0.500000 0.02277(5) Uani 1 2 d S T P . .
Cu1 Cu 0.06763(4) 1.000000 0.666667 0.02075(8) Uani 1 2 d S T P . .
N2 N 0.1340(2) 0.8442(2) 0.62463(10) 0.0177(3) Uani 1 1 d . . . . .
H2A H 0.183733 0.882226 0.580085 0.021 Uiso 1 1 calc R . . . .
H2B H 0.207493 0.837790 0.655372 0.021 Uiso 1 1 calc R . . . .
N1 N -0.1639(2) 0.8193(2) 0.64458(10) 0.0180(3) Uani 1 1 d . . . . .
H1A H -0.214722 0.765859 0.686984 0.022 Uiso 1 1 calc R . . . .
H1B H -0.222837 0.862911 0.624540 0.022 Uiso 1 1 calc R . . . .
C3 C 0.0122(2) 0.5712(2) 0.55992(10) 0.0159(3) Uani 1 1 d . . . . .
H3A H 0.103877 0.554759 0.576303 0.019 Uiso 1 1 calc R . . . .
H3B H 0.041881 0.626785 0.511231 0.019 Uiso 1 1 calc R . . . .
C2 C -0.0125(2) 0.6788(2) 0.61546(10) 0.0133(3) Uani 1 1 d . . . . .
H2 H -0.039911 0.621756 0.664442 0.016 Uiso 1 1 calc R . . . .
C1 C -0.1556(2) 0.7023(2) 0.59187(10) 0.0135(3) Uani 1 1 d . . . . .
H1 H -0.129472 0.754914 0.541900 0.016 Uiso 1 1 calc R . . . .
C5 C -0.2921(3) 0.4236(3) 0.53137(12) 0.0245(4) Uani 1 1 d . . . . .
H5A H -0.393322 0.313866 0.530889 0.029 Uiso 1 1 calc R . . . .
H5B H -0.275248 0.470403 0.480965 0.029 Uiso 1 1 calc R . . . .
C6 C -0.3142(2) 0.5364(3) 0.58562(11) 0.0192(4) Uani 1 1 d . . . . .
H6A H -0.404804 0.553786 0.568438 0.023 Uiso 1 1 calc R . . . .
H6B H -0.344642 0.483282 0.634820 0.023 Uiso 1 1 calc R . . . .
C4 C -0.1452(3) 0.4046(3) 0.55278(14) 0.0245(4) Uani 1 1 d . . . . .
H4A H -0.128999 0.337781 0.514861 0.029 Uiso 1 1 calc R . . . .
H4B H -0.168442 0.345059 0.600411 0.029 Uiso 1 1 calc R . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I2 0.01227(6) 0.01892(8) 0.01909(7) 0.00046(6) 0.00023(3) 0.00946(4)
I1 0.02481(8) 0.02481(8) 0.01798(8) 0.00064(3) -0.00064(3) 0.01186(8)
Cu1 0.01130(10) 0.01654(15) 0.03615(18) -0.01309(13) -0.00654(7) 0.00827(8)
N2 0.0119(7) 0.0167(7) 0.0256(8) -0.0064(6) -0.0028(6) 0.0080(6)
N1 0.0130(7) 0.0170(7) 0.0253(8) -0.0071(6) -0.0034(6) 0.0085(6)
C3 0.0145(8) 0.0156(8) 0.0185(7) -0.0028(6) 0.0011(6) 0.0082(7)
C2 0.0131(7) 0.0132(8) 0.0143(7) -0.0010(6) -0.0002(6) 0.0071(6)
C1 0.0115(7) 0.0135(8) 0.0157(7) -0.0024(6) -0.0012(6) 0.0064(6)
C5 0.0163(8) 0.0207(10) 0.0308(10) -0.0115(9) -0.0005(8) 0.0048(8)
C6 0.0123(7) 0.0175(9) 0.0243(8) -0.0045(7) 0.0003(7) 0.0049(7)
C4 0.0210(9) 0.0153(9) 0.0360(11) -0.0073(8) 0.0036(8) 0.0081(8)

_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
Cu1 N2 2.0002(17) 5_676 ?
Cu1 N2 2.0002(17) . ?
Cu1 N1 2.0134(17) . ?
Cu1 N1 2.0134(17) 5_676 ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C2 1.477(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.484(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(2) . ?
C3 C4 1.525(3) . ?
C2 H2 1.0000 . ?
C2 C1 1.524(2) . ?
C1 H1 1.0000 . ?
C1 C6 1.525(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.530(3) . ?
C5 C4 1.523(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
N2 Cu1 N2 95.04(9) 5_676 . ?
N2 Cu1 N1 168.15(7) . 5_676 ?
N2 Cu1 N1 168.15(7) 5_676 . ?
N2 Cu1 N1 84.73(6) . . ?
N2 Cu1 N1 84.73(6) 5_676 5_676 ?
N1 Cu1 N1 97.92(10) . 5_676 ?
Cu1 N2 H2A 109.6 . . ?
Cu1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.2 . . ?
C2 N2 Cu1 110.08(12) . . ?
C2 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
Cu1 N1 H1A 110.0 . . ?
Cu1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C1 N1 Cu1 108.44(12) . . ?
C1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.0 . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C2 C3 C4 110.15(15) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N2 C2 C3 113.55(15) . . ?
N2 C2 H2 108.4 . . ?
N2 C2 C1 107.60(15) . . ?
C3 C2 H2 108.4 . . ?
C3 C2 C1 110.29(14) . . ?
C1 C2 H2 108.4 . . ?
N1 C1 C2 107.53(14) . . ?
N1 C1 H1 108.0 . . ?
N1 C1 C6 114.58(16) . . ?
C2 C1 H1 108.0 . . ?
C2 C1 C6 110.64(16) . . ?
C6 C1 H1 108.0 . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.06(17) . . ?
C1 C6 C5 110.60(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 C3 111.69(18) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?

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 N2 C2 C3 158.91(12) . . . . ?
Cu1 N2 C2 C1 36.55(16) . . . . ?
Cu1 N1 C1 C2 40.83(16) . . . . ?
Cu1 N1 C1 C6 164.26(14) . . . . ?
N2 C2 C1 N1 -50.89(17) . . . . ?
N2 C2 C1 C6 -176.70(16) . . . . ?
N1 C1 C6 C5 -178.80(17) . . . . ?
C3 C2 C1 N1 -175.24(15) . . . . ?
C3 C2 C1 C6 58.95(18) . . . . ?
C2 C3 C4 C5 56.4(2) . . . . ?
C2 C1 C6 C5 -57.1(2) . . . . ?
C6 C5 C4 C3 -54.9(2) . . . . ?
C4 C3 C2 N2 -178.95(17) . . . . ?
C4 C3 C2 C1 -58.1(2) . . . . ?
C4 C5 C6 C1 54.8(2) . . . . ?

_shelx_res_file                  
;
TITL a_120k_a.res in P3(2)21
    a_120k.res
    created by SHELXL-2018/3 at 17:08:23 on 13-Nov-2021
REM Old TITL a_120K in P3(1)21
REM SHELXT solution in P3(2)21: R1 0.055, Rweak 0.017, Alpha 0.010
REM <I/s> 1.958 for 13 systematic absences, Orientation as input
REM Flack x = 0.071 ( 0.017 ) from 765 Parsons' quotients
REM Formula found by SHELXT: C12 N4 Cu I1
CELL 0.71073 9.3636 9.3636 18.1008 90 90 120
ZERR 3 0.0002 0.0002 0.0003 0 0 0
LATT -1
SYMM -Y,+X-Y,0.667+Z
SYMM +Y-X,-X,0.333+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,0.333-Z
SYMM -X,-X+Y,0.667-Z
SFAC C H Cu I N
UNIT 36 84 3 6 12

L.S. 4
PLAN  5
SIZE 0.2 0.05 0.05
TEMP -153.15
MORE -1
BOND $H
CONF
fmap 2
acta
REM <olex2.extras>
REM <HklSrc "%.\\a_120K.hkl">
REM </olex2.extras>

WGHT    0.015600    0.320100
EXTI    0.000912
FVAR       0.34496
I2    4    0.568303    1.000000    0.666667    10.50000    0.01227    0.01892 =
         0.01909    0.00046    0.00023    0.00946
I1    4    0.166483    1.166483    0.500000    10.50000    0.02481    0.02481 =
         0.01798    0.00064   -0.00064    0.01186
CU1   3    0.067633    1.000000    0.666667    10.50000    0.01130    0.01654 =
         0.03615   -0.01309   -0.00654    0.00827
N2    5    0.133979    0.844156    0.624628    11.00000    0.01189    0.01675 =
         0.02559   -0.00643   -0.00276    0.00804
AFIX  23
H2A   2    0.183733    0.882226    0.580085    11.00000   -1.20000
H2B   2    0.207493    0.837790    0.655372    11.00000   -1.20000
AFIX   0
N1    5   -0.163878    0.819337    0.644581    11.00000    0.01298    0.01700 =
         0.02533   -0.00709   -0.00342    0.00851
AFIX  23
H1A   2   -0.214722    0.765859    0.686984    11.00000   -1.20000
H1B   2   -0.222837    0.862911    0.624540    11.00000   -1.20000
AFIX   0
C3    1    0.012242    0.571212    0.559920    11.00000    0.01449    0.01563 =
         0.01855   -0.00278    0.00110    0.00821
AFIX  23
H3A   2    0.103877    0.554759    0.576303    11.00000   -1.20000
H3B   2    0.041881    0.626785    0.511231    11.00000   -1.20000
AFIX   0
C2    1   -0.012486    0.678777    0.615460    11.00000    0.01314    0.01316 =
         0.01427   -0.00103   -0.00025    0.00714
AFIX  13
H2    2   -0.039911    0.621756    0.664442    11.00000   -1.20000
AFIX   0
C1    1   -0.155596    0.702335    0.591873    11.00000    0.01146    0.01345 =
         0.01566   -0.00243   -0.00123    0.00639
AFIX  13
H1    2   -0.129472    0.754914    0.541900    11.00000   -1.20000
AFIX   0
C5    1   -0.292130    0.423605    0.531368    11.00000    0.01628    0.02066 =
         0.03076   -0.01155   -0.00049    0.00485
AFIX  23
H5A   2   -0.393322    0.313866    0.530889    11.00000   -1.20000
H5B   2   -0.275248    0.470403    0.480965    11.00000   -1.20000
AFIX   0
C6    1   -0.314232    0.536441    0.585623    11.00000    0.01228    0.01751 =
         0.02430   -0.00454    0.00035    0.00485
AFIX  23
H6A   2   -0.404804    0.553786    0.568438    11.00000   -1.20000
H6B   2   -0.344642    0.483282    0.634820    11.00000   -1.20000
AFIX   0
C4    1   -0.145195    0.404580    0.552777    11.00000    0.02101    0.01534 =
         0.03596   -0.00726    0.00363    0.00809
AFIX  23
H4A   2   -0.128999    0.337781    0.514861    11.00000   -1.20000
H4B   2   -0.168442    0.345059    0.600411    11.00000   -1.20000
AFIX   0
HKLF 4




REM  a_120k_a.res in P3(2)21
REM wR2 = 0.0320, GooF = S = 1.060, Restrained GooF = 1.060 for all data
REM R1 = 0.0132 for 2907 Fo > 4sig(Fo) and 0.0136 for all 2940 data
REM 89 parameters refined using 0 restraints

END

WGHT      0.0156      0.3201

REM Highest difference peak  0.401,  deepest hole -0.373,  1-sigma level  0.065
Q1    1   0.4528  1.0000  0.6667  10.50000  0.05    0.40
Q2    1   0.0678  1.0678  0.5000  10.50000  0.05    0.37
Q3    1  -0.0862  0.6871  0.6065  11.00000  0.05    0.37
Q4    1   0.6862  1.1110  0.6654  11.00000  0.05    0.36
Q5    1  -0.2348  0.6325  0.5883  11.00000  0.05    0.35
;
_shelx_res_checksum              37859
_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 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.874
