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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sg114
_database_code_depnum_ccdc_archive 'CCDC 2314460'
loop_
_audit_author_name
_audit_author_address
'Cedric Uhlmann'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2023-12-14 deposited with the CCDC.	2024-08-15 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
roesky@kit.edu
cedric.uhlmann@kit.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cl2 Cu N4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H50 Cl2 Cu N6'
_chemical_formula_weight         701.26
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4097(15)
_cell_length_b                   5.8858(7)
_cell_length_c                   21.876(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.905(9)
_cell_angle_gamma                90
_cell_volume                     1853.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11549
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      1.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear bluish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             742
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 2 0.0350
1 0 -2 0.0080
-3 7 5 0.1330
-2 -5 4 0.0980
-1 0 -1 0.0180
3 0 4 0.0270

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.234
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
 273 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   Axo_Mo
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3037
_reflns_number_total             4550
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.032
_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)+(0.0565P)²+1.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1297
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), C10(H10A,H10B), C9(H9A,H9B), C2(H2C,H2D), C1(H1C,H1D)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C13(H13), C16(H16), C4(H4), C8(H8), C15(H15), C5(H5),
 C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_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
Cu Cu 0.500000 0.500000 0.500000 0.01614(14) Uani 1 2 d S . P . .
Cl Cl 0.62999(5) 0.14621(12) 0.49421(3) 0.02332(18) Uani 1 1 d . . . . .
N1 N 0.41615(16) 0.3557(4) 0.56115(10) 0.0165(5) Uani 1 1 d . . . . .
H1A H 0.362525 0.437610 0.559081 0.020 Uiso 1 1 calc R U . . .
H1B H 0.401418 0.215347 0.546140 0.020 Uiso 1 1 calc R U . . .
N2 N 0.42863(17) 0.3151(4) 0.43399(10) 0.0186(5) Uani 1 1 d . . . . .
H2A H 0.464762 0.305222 0.401164 0.022 Uiso 1 1 calc R U . . .
H2B H 0.421912 0.171635 0.448637 0.022 Uiso 1 1 calc R U . . .
C10 C 0.2978(2) 0.2737(6) 0.35390(14) 0.0300(7) Uani 1 1 d . . . . .
H10A H 0.293677 0.108757 0.362233 0.036 Uiso 1 1 calc R U . . .
H10B H 0.234352 0.329889 0.343104 0.036 Uiso 1 1 calc R U . . .
C9 C 0.3361(2) 0.3957(6) 0.41175(13) 0.0245(7) Uani 1 1 d . . . . .
H9A H 0.339738 0.560487 0.403157 0.029 Uiso 1 1 calc R U . . .
H9B H 0.292062 0.374406 0.444571 0.029 Uiso 1 1 calc R U . . .
C11 C 0.3582(2) 0.3114(5) 0.30070(13) 0.0248(7) Uani 1 1 d . . . . .
C12 C 0.4218(3) 0.1477(5) 0.28377(14) 0.0294(7) Uani 1 1 d . . . . .
H12 H 0.424424 0.005943 0.304569 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4788(2) 0.3937(6) 0.20653(14) 0.0308(8) Uani 1 1 d . . . . .
H14 H 0.520075 0.422199 0.174883 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4814(3) 0.1880(6) 0.23696(15) 0.0345(8) Uani 1 1 d . . . . .
H13 H 0.524040 0.073800 0.225883 0.041 Uiso 1 1 calc R U . . .
N3 N -0.0857(3) 0.7983(6) 0.55309(16) 0.0490(9) Uani 1 1 d . . . . .
C16 C 0.3560(2) 0.5165(6) 0.26902(14) 0.0291(7) Uani 1 1 d . . . . .
H16 H 0.312772 0.630401 0.279367 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3631(2) 0.2105(6) 0.66089(14) 0.0271(7) Uani 1 1 d . . . . .
H2C H 0.352370 0.054798 0.644908 0.032 Uiso 1 1 calc R U . . .
H2D H 0.381937 0.199122 0.704940 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2053(2) 0.2830(6) 0.61064(13) 0.0264(7) Uani 1 1 d . . . . .
H4 H 0.210318 0.143110 0.589415 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2654(2) 0.5532(5) 0.68335(13) 0.0263(7) Uani 1 1 d . . . . .
H8 H 0.312151 0.599787 0.712866 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4161(2) 0.5571(6) 0.22237(14) 0.0306(7) Uani 1 1 d . . . . .
H15 H 0.413794 0.698451 0.201368 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1051(2) 0.9838(6) 0.54968(14) 0.0292(7) Uani 1 1 d . . . . .
C5 C 0.1282(2) 0.4198(6) 0.59862(14) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.080865 0.373240 0.569498 0.037 Uiso 1 1 calc R U . . .
C3 C 0.2752(2) 0.3464(5) 0.65296(12) 0.0215(6) Uani 1 1 d . . . . .
C1 C 0.4407(2) 0.3242(6) 0.62655(13) 0.0257(7) Uani 1 1 d . . . . .
H1C H 0.454807 0.474069 0.645326 0.031 Uiso 1 1 calc R U . . .
H1D H 0.497497 0.229920 0.631116 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1896(2) 0.6904(6) 0.67145(14) 0.0305(8) Uani 1 1 d . . . . .
H7 H 0.184778 0.831029 0.692386 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1204(2) 0.6253(6) 0.62934(15) 0.0340(8) Uani 1 1 d . . . . .
H6 H 0.067840 0.720031 0.621306 0.041 Uiso 1 1 calc R U . . .
C18 C -0.1305(3) 1.2207(6) 0.54545(19) 0.0424(9) Uani 1 1 d . . . . .
H18A H -0.090048 1.298306 0.517455 0.064 Uiso 1 1 calc R U . . .
H18B H -0.123482 1.290607 0.586077 0.064 Uiso 1 1 calc R U . . .
H18C H -0.195317 1.233987 0.529955 0.064 Uiso 1 1 calc R 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
Cu Cl 2.8080(7) . ?
Cu N1 2.033(2) 3_666 ?
Cu N1 2.033(2) . ?
Cu N2 2.044(2) 3_666 ?
Cu N2 2.044(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C1 1.468(3) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C9 1.474(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.533(4) . ?
C10 C11 1.504(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.392(5) . ?
C11 C16 1.392(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(5) . ?
C14 C15 1.376(5) . ?
C13 H13 0.9500 . ?
N3 C17 1.129(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(5) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C2 C3 1.501(4) . ?
C2 C1 1.532(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C3 1.384(4) . ?
C8 H8 0.9500 . ?
C8 C3 1.397(4) . ?
C8 C7 1.373(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.443(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(5) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.376(5) . ?
C6 H6 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N1 Cu Cl 81.96(7) 3_666 . ?
N1 Cu Cl 98.04(7) . . ?
N1 Cu N1 180.0 3_666 . ?
N1 Cu N2 87.01(9) . . ?
N1 Cu N2 92.99(9) 3_666 . ?
N1 Cu N2 87.01(9) 3_666 3_666 ?
N1 Cu N2 92.99(9) . 3_666 ?
N2 Cu Cl 96.54(7) 3_666 . ?
N2 Cu Cl 83.46(7) . . ?
N2 Cu N2 180.0 . 3_666 ?
Cu N1 H1A 106.1 . . ?
Cu N1 H1B 106.1 . . ?
H1A N1 H1B 106.3 . . ?
C1 N1 Cu 124.91(19) . . ?
C1 N1 H1A 106.1 . . ?
C1 N1 H1B 106.1 . . ?
Cu N2 H2A 107.7 . . ?
Cu N2 H2B 107.7 . . ?
H2A N2 H2B 107.1 . . ?
C9 N2 Cu 118.43(18) . . ?
C9 N2 H2A 107.7 . . ?
C9 N2 H2B 107.7 . . ?
H10A C10 H10B 107.9 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C11 C10 C9 111.8(3) . . ?
N2 C9 C10 113.8(3) . . ?
N2 C9 H9A 108.8 . . ?
N2 C9 H9B 108.8 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C12 C11 C10 121.2(3) . . ?
C16 C11 C10 120.9(3) . . ?
C16 C11 C12 117.8(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C11 C16 H16 119.5 . . ?
C11 C16 C15 121.0(3) . . ?
C15 C16 H16 119.5 . . ?
H2C C2 H2D 108.2 . . ?
C3 C2 H2C 109.7 . . ?
C3 C2 H2D 109.7 . . ?
C3 C2 C1 110.1(3) . . ?
C1 C2 H2C 109.7 . . ?
C1 C2 H2D 109.7 . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C3 121.4(3) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N3 C17 C18 179.6(4) . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 C8 117.7(3) . . ?
C8 C3 C2 121.0(3) . . ?
N1 C1 C2 112.8(3) . . ?
N1 C1 H1C 109.0 . . ?
N1 C1 H1D 109.0 . . ?
C2 C1 H1C 109.0 . . ?
C2 C1 H1D 109.0 . . ?
H1C C1 H1D 107.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cu N1 C1 C2 180.0(2) . . . . ?
Cu N2 C9 C10 168.2(2) . . . . ?
C10 C11 C12 C13 -176.1(3) . . . . ?
C10 C11 C16 C15 175.8(3) . . . . ?
C9 C10 C11 C12 100.0(4) . . . . ?
C9 C10 C11 C16 -76.4(4) . . . . ?
C11 C10 C9 N2 -62.2(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C11 C16 C15 C14 0.3(5) . . . . ?
C12 C11 C16 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C8 C7 C6 C5 -0.4(5) . . . . ?
C15 C14 C13 C12 -0.8(5) . . . . ?
C5 C4 C3 C2 -173.3(3) . . . . ?
C5 C4 C3 C8 0.1(4) . . . . ?
C3 C2 C1 N1 -56.9(4) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C3 C8 C7 C6 0.7(5) . . . . ?
C1 C2 C3 C4 99.8(3) . . . . ?
C1 C2 C3 C8 -73.4(3) . . . . ?
C7 C8 C3 C2 172.9(3) . . . . ?
C7 C8 C3 C4 -0.5(4) . . . . ?


_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in mineral oil'
_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.075 mm'
_STOE_detector_pixelsize_y       '0.075 mm'
_STOE_detector_size_x            '8.0 cm'
_STOE_detector_size_y            '7.7 cm'
_STOE_evaluation_integration_A   10.1
_STOE_evaluation_integration_B   -0.1
_STOE_evaluation_integration_EMS 0.014
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 82.7
_STOE_evaluation_LANA_DXS_max_order 1
_STOE_evaluation_LANA_DYS_max_order 1
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 60.4
_STOE_evaluation_LANA_max_2theta_desired 60.4
_STOE_evaluation_LANA_mean_redundancy 2.4
_STOE_evaluation_LANA_number_refls_after_OR 11145
_STOE_evaluation_LANA_number_refls_outliers 2501
_STOE_evaluation_LANA_number_refls_total 13646
_STOE_evaluation_LANA_number_refls_unique 4550
_STOE_evaluation_LANA_number_refls_written 11145
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           6.5   12.9   19.3   25.7   32.1   38.5   44.9   51.3   57.7
#----------------------------------------------------------------------------
<Resolution>    5.07   2.94   2.08   1.59   1.28   1.08   0.93   0.82   0.75
N(total)          66    337    889   1570   2552   2898   2660   2149    525
<Redundancy>     2.1    2.7    3.2    3.5    3.6    3.0    2.3    1.7    1.1
Complet. [%%]   100.0  100.0  100.0  100.0  100.0  100.0   99.6   95.3   33.9
<I/sigma>      139.8   66.2   41.7   21.4   14.9    9.9    6.3    3.2    1.8
R(int)         0.068  0.028  0.023  0.030  0.039  0.052  0.081  0.167  0.301
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SG114
_STOE_measurement_max_exposure_per_frame '180.0 s'
_STOE_measurement_mean_exposure_per_frame '180.0 s'
_STOE_measurement_min_exposure_per_frame '180.0 s'
_STOE_measurement_total_exposure_time '13.7 h'
_STOE_measurement_total_frame_number 273
_STOE_measurement_total_run_number 6
_STOE_measurement_tube_power     '49.8 W'
