# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_s22djl26
_database_code_depnum_ccdc_archive 'CCDC 2314951'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-01-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H43 Cu N2'
_chemical_formula_sum            'C29 H43 Cu N2'
_chemical_formula_weight         483.19
_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'
N N 0.0311 0.0180 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   15.25700(10)
_cell_length_b                   21.10820(10)
_cell_length_c                   8.58700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2765.42(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16886
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5060
_cell_measurement_theta_min      5.5560
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.053
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            27151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.494
_diffrn_reflns_theta_min         4.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2687
_reflns_number_total             2822
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.068
_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)+(0.0384P)²+1.1714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0764
_refine_special_details          
;
Half of a molecule constitutes the asymmetric unit in this structure.
Cu1, C1, C16, C3, H3a and H3b are coincident with a crystallographic 
mirror plane which generates the remainder of the complex.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H16A(0.5) H16B(0.5) H16C(0.5)
3.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8)
3.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C)
;
_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
Cu1 Cu 0.38107(2) 0.7500 0.30219(3) 0.02230(10) Uani 1 2 d S T P . .
N1 N 0.25911(6) 0.69577(4) 0.51813(11) 0.0178(2) Uani 1 1 d . . . . .
C1 C 0.29364(10) 0.7500 0.46348(18) 0.0173(3) Uani 1 2 d S T P . .
C2 C 0.18491(8) 0.69157(6) 0.62703(14) 0.0212(2) Uani 1 1 d . . . . .
H2A H 0.1910 0.6532 0.6926 0.025 Uiso 1 1 calc R U . . .
H2B H 0.1293 0.6882 0.5681 0.025 Uiso 1 1 calc R U . . .
C3 C 0.18311(11) 0.7500 0.7292(2) 0.0211(3) Uani 1 2 d S T P . .
H3A H 0.1294 0.7500 0.7938 0.025 Uiso 1 2 calc R U P . .
H3B H 0.2345 0.7500 0.7996 0.025 Uiso 1 2 calc R U P . .
C4 C 0.29110(7) 0.63606(5) 0.45881(14) 0.0193(2) Uani 1 1 d . . . . .
C5 C 0.25484(9) 0.61154(6) 0.32217(15) 0.0247(3) Uani 1 1 d . . . . .
C6 C 0.28738(10) 0.55377(6) 0.26696(16) 0.0325(3) Uani 1 1 d . . . . .
H6 H 0.2644 0.5362 0.1737 0.039 Uiso 1 1 calc R U . . .
C7 C 0.35264(10) 0.52207(6) 0.34668(18) 0.0349(3) Uani 1 1 d . . . . .
H7 H 0.3750 0.4833 0.3067 0.042 Uiso 1 1 calc R U . . .
C8 C 0.38570(9) 0.54638(6) 0.48446(17) 0.0302(3) Uani 1 1 d . . . . .
H8 H 0.4299 0.5237 0.5388 0.036 Uiso 1 1 calc R U . . .
C9 C 0.35510(8) 0.60358(6) 0.54474(15) 0.0228(2) Uani 1 1 d . . . . .
C10 C 0.18081(9) 0.64468(6) 0.23687(16) 0.0297(3) Uani 1 1 d . . . . .
H10 H 0.1717 0.6869 0.2873 0.036 Uiso 1 1 calc R U . . .
C11 C 0.20388(12) 0.65631(9) 0.06587(19) 0.0482(4) Uani 1 1 d . . . . .
H11A H 0.2595 0.6794 0.0594 0.072 Uiso 1 1 calc R U . . .
H11B H 0.1574 0.6814 0.0167 0.072 Uiso 1 1 calc R U . . .
H11C H 0.2095 0.6156 0.0119 0.072 Uiso 1 1 calc R U . . .
C12 C 0.09529(11) 0.60748(7) 0.2511(2) 0.0392(3) Uani 1 1 d . . . . .
H12A H 0.1015 0.5666 0.1981 0.059 Uiso 1 1 calc R U . . .
H12B H 0.0476 0.6316 0.2030 0.059 Uiso 1 1 calc R U . . .
H12C H 0.0820 0.6003 0.3614 0.059 Uiso 1 1 calc R U . . .
C13 C 0.39175(8) 0.63003(7) 0.69578(16) 0.0273(3) Uani 1 1 d . . . . .
H13 H 0.3516 0.6645 0.7316 0.033 Uiso 1 1 calc R U . . .
C14 C 0.48169(11) 0.65941(10) 0.6676(2) 0.0513(5) Uani 1 1 d . . . . .
H14A H 0.5233 0.6262 0.6377 0.077 Uiso 1 1 calc R U . . .
H14B H 0.5020 0.6801 0.7631 0.077 Uiso 1 1 calc R U . . .
H14C H 0.4775 0.6908 0.5838 0.077 Uiso 1 1 calc R U . . .
C15 C 0.39729(12) 0.58080(8) 0.82546(18) 0.0417(4) Uani 1 1 d . . . . .
H15A H 0.3403 0.5599 0.8373 0.063 Uiso 1 1 calc R U . . .
H15B H 0.4132 0.6017 0.9234 0.063 Uiso 1 1 calc R U . . .
H15C H 0.4419 0.5492 0.7990 0.063 Uiso 1 1 calc R U . . .
C16 C 0.46116(15) 0.7500 0.1288(3) 0.0432(5) Uani 1 2 d S T P . .
H16A H 0.4639 0.7926 0.0836 0.065 Uiso 0.5 1 calc R U P A -1
H16B H 0.4407 0.7199 0.0498 0.065 Uiso 0.5 1 calc R U P A -1
H16C H 0.5196 0.7375 0.1648 0.065 Uiso 0.5 1 calc R U P A -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
Cu1 C1 1.9229(16) . ?
Cu1 C16 1.926(2) . ?
N1 C1 1.3447(13) . ?
N1 C2 1.4711(14) . ?
N1 C4 1.4444(14) . ?
C1 N1 1.3446(13) 7_575 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5138(15) . ?
C3 C2 1.5138(15) 7_575 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3966(18) . ?
C4 C9 1.4029(17) . ?
C5 C6 1.3992(18) . ?
C5 C10 1.5172(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3942(18) . ?
C9 C13 1.5187(18) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(2) . ?
C10 C12 1.528(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.525(2) . ?
C13 C15 1.525(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 Cu1 C16 175.45(9) . . ?
C1 N1 C2 125.07(10) . . ?
C1 N1 C4 119.17(10) . . ?
C4 N1 C2 115.57(9) . . ?
N1 C1 Cu1 121.54(7) 7_575 . ?
N1 C1 Cu1 121.54(7) . . ?
N1 C1 N1 116.71(14) 7_575 . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
N1 C2 C3 109.46(10) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 C2 109.13(14) 7_575 . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 7_575 . ?
C2 C3 H3B 109.9 7_575 . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 N1 119.07(11) . . ?
C5 C4 C9 122.45(11) . . ?
C9 C4 N1 118.43(11) . . ?
C4 C5 C6 117.85(12) . . ?
C4 C5 C10 121.98(11) . . ?
C6 C5 C10 120.15(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.66(13) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.42(12) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.09(13) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C13 121.72(11) . . ?
C8 C9 C4 117.45(12) . . ?
C8 C9 C13 120.81(12) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 111.47(13) . . ?
C5 C10 C12 111.11(12) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.85(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 110.19(12) . . ?
C9 C13 C15 113.16(12) . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 110.06(12) . . ?
C15 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Cu1 C16 H16A 109.5 . . ?
Cu1 C16 H16B 109.5 . . ?
Cu1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
N1 C2 C3 C2 52.63(16) . . . 7_575 ?
N1 C4 C5 C6 179.69(11) . . . . ?
N1 C4 C5 C10 -2.00(17) . . . . ?
N1 C4 C9 C8 -179.33(10) . . . . ?
N1 C4 C9 C13 -0.79(17) . . . . ?
C1 N1 C2 C3 -28.87(17) . . . . ?
C1 N1 C4 C5 -85.54(15) . . . . ?
C1 N1 C4 C9 97.10(14) . . . . ?
C2 N1 C1 Cu1 -172.25(9) . . . . ?
C2 N1 C1 N1 2.6(2) . . . 7_575 ?
C2 N1 C4 C5 89.80(13) . . . . ?
C2 N1 C4 C9 -87.57(13) . . . . ?
C4 N1 C1 Cu1 2.60(17) . . . . ?
C4 N1 C1 N1 177.47(9) . . . 7_575 ?
C4 N1 C2 C3 156.12(11) . . . . ?
C4 C5 C6 C7 0.6(2) . . . . ?
C4 C5 C10 C11 125.81(14) . . . . ?
C4 C5 C10 C12 -110.01(14) . . . . ?
C4 C9 C13 C14 -101.75(15) . . . . ?
C4 C9 C13 C15 134.55(13) . . . . ?
C5 C4 C9 C8 3.40(18) . . . . ?
C5 C4 C9 C13 -178.06(11) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C6 C5 C10 C11 -55.91(17) . . . . ?
C6 C5 C10 C12 68.27(17) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C7 C8 C9 C4 -1.35(19) . . . . ?
C7 C8 C9 C13 -179.90(12) . . . . ?
C8 C9 C13 C14 76.74(16) . . . . ?
C8 C9 C13 C15 -46.96(17) . . . . ?
C9 C4 C5 C6 -3.06(18) . . . . ?
C9 C4 C5 C10 175.25(12) . . . . ?
C10 C5 C6 C7 -177.70(13) . . . . ?

####################################################################### 
# 
# 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_e23djl04
_database_code_depnum_ccdc_archive 'CCDC 2314953'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H49 Cu N2'
_chemical_formula_sum            'C32 H49 Cu N2'
_chemical_formula_weight         525.27
_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'
N N 0.0061 0.0033 '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'

_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                   10.9361(6)
_cell_length_b                   15.2910(6)
_cell_length_c                   18.7521(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.920(4)
_cell_angle_gamma                90
_cell_volume                     3079.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      29.4080
_cell_measurement_theta_min      3.3060
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.237
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.647
_diffrn_reflns_theta_min         3.271
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5881
_reflns_number_total             8130
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         8130
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.099
_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)+(0.0510P)²+1.3182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          
;
A satisfactory refinement was achieved for once 55:45 disorder was accounted 
for in relation to C3 and 70:30 disorder for the methyl groups pertaining 
to the tert-butyl ligand. Distance and ADP restraints were employed, on 
merit, in disordered regions to assist convergence.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 \\sim C4-C3A \\sim C2-C3 \\sim C2-C3A
 with sigma of 0.005
 C29-C30 \\sim C29-C30A \\sim C29-C31 \\sim C29-C31A \\sim C29-C32 \\sim
C29-C32A
 with sigma of 0.005
 C30-C31 \\sim C31-C32 \\sim C32-C30 \\sim C30A-C31A \\sim C31A-C32A \\sim
C32A-C30A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C3 \\sim C3A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.01
within 2A
C30 \\sim C31 \\sim C32 \\sim C30A \\sim C31A \\sim C32A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H2AA(0.55) H2AB(0.55) H2BC(0.45) H2BD(0.45) H4AA(0.55) H4AB(0.55)
 H4BC(0.45) H4BD(0.45) C3(0.55) H3A(0.55) H3B(0.55) C30(0.7) H30A(0.7)
 H30B(0.7) H30C(0.7) C31(0.7) H31A(0.7) H31B(0.7) H31C(0.7) C32(0.7) H32A(0.7)
 H32B(0.7) H32C(0.7) C3A(0.45) H3AA(0.45) H3AB(0.45) C30A(0.3) H30D(0.3)
 H30E(0.3) H30F(0.3) C31A(0.3) H31D(0.3) H31E(0.3) H31F(0.3) C32A(0.3)
 H32D(0.3) H32E(0.3) H32F(0.3)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2AA,H2AB), C2(H2BC,H2BD), C4(H4AA,H4AB), C4(H4BC,H4BD), C3(H3A,H3B),
 C3A(H3AA,H3AB)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C30A(H30D,H30E,H30F), C31A(H31D,H31E,H31F), C32A(H32D,H32E,H32F)
;
_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
Cu1 Cu 0.49811(2) 0.35983(2) 0.23222(2) 0.03256(9) Uani 1 1 d . . . . .
N1 N 0.37601(16) 0.51706(10) 0.25684(8) 0.0291(3) Uani 1 1 d . . . . .
N2 N 0.47849(16) 0.45517(10) 0.36244(8) 0.0291(3) Uani 1 1 d . . . . .
C1 C 0.44608(18) 0.45130(11) 0.28952(9) 0.0272(4) Uani 1 1 d . . . . .
C2 C 0.3327(2) 0.59171(13) 0.29470(10) 0.0412(5) Uani 1 1 d D . . . .
H2AA H 0.253838 0.576836 0.310443 0.049 Uiso 0.55 1 calc R U P A 1
H2AB H 0.317798 0.642906 0.261879 0.049 Uiso 0.55 1 calc R U P A 1
H2BC H 0.254764 0.615311 0.265516 0.049 Uiso 0.45 1 calc R U P B 2
H2BD H 0.396224 0.638659 0.301028 0.049 Uiso 0.45 1 calc R U P B 2
C4 C 0.4449(2) 0.52643(13) 0.40788(10) 0.0448(6) Uani 1 1 d D . . . .
H4AA H 0.508582 0.531894 0.452842 0.054 Uiso 0.55 1 calc R U P C 1
H4AB H 0.363620 0.513982 0.421628 0.054 Uiso 0.55 1 calc R U P C 1
H4BC H 0.506392 0.574488 0.411104 0.054 Uiso 0.45 1 calc R U P D 2
H4BD H 0.444345 0.504767 0.457566 0.054 Uiso 0.45 1 calc R U P D 2
C5 C 0.33957(19) 0.51702(11) 0.17828(9) 0.0280(4) Uani 1 1 d . . . . .
C6 C 0.2242(2) 0.48153(13) 0.14649(10) 0.0327(4) Uani 1 1 d . . . . .
C7 C 0.1891(2) 0.48567(14) 0.07098(11) 0.0396(5) Uani 1 1 d . . . . .
H7 H 0.111070 0.462210 0.047987 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2661(2) 0.52332(15) 0.02948(11) 0.0415(5) Uani 1 1 d . . . . .
H8 H 0.241022 0.525266 -0.021849 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3788(2) 0.55810(14) 0.06171(11) 0.0394(5) Uani 1 1 d . . . . .
H9 H 0.430715 0.583795 0.032189 0.047 Uiso 1 1 calc R U . . .
C10 C 0.41883(19) 0.55648(12) 0.13730(10) 0.0315(4) Uani 1 1 d . . . . .
C11 C 0.1370(2) 0.43854(15) 0.19052(12) 0.0419(5) Uani 1 1 d . . . . .
H11 H 0.175269 0.444581 0.243107 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0104(3) 0.4834(2) 0.17826(18) 0.0724(9) Uani 1 1 d . . . . .
H12A H -0.030468 0.476692 0.127333 0.109 Uiso 1 1 calc R U . . .
H12B H 0.021501 0.545721 0.189900 0.109 Uiso 1 1 calc R U . . .
H12C H -0.041381 0.456666 0.209658 0.109 Uiso 1 1 calc R U . . .
C13 C 0.1230(3) 0.34098(17) 0.17318(15) 0.0605(7) Uani 1 1 d . . . . .
H13A H 0.081346 0.333246 0.122515 0.091 Uiso 1 1 calc R U . . .
H13B H 0.073227 0.313449 0.205290 0.091 Uiso 1 1 calc R U . . .
H13C H 0.205539 0.313680 0.180632 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5428(2) 0.59648(14) 0.17095(11) 0.0365(5) Uani 1 1 d . . . . .
H14 H 0.550230 0.594249 0.224901 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6499(3) 0.5445(2) 0.15181(19) 0.0701(8) Uani 1 1 d . . . . .
H15A H 0.643207 0.483415 0.166292 0.105 Uiso 1 1 calc R U . . .
H15B H 0.728868 0.569033 0.177428 0.105 Uiso 1 1 calc R U . . .
H15C H 0.646837 0.547569 0.099298 0.105 Uiso 1 1 calc R U . . .
C16 C 0.5528(3) 0.69176(18) 0.1496(2) 0.0752(9) Uani 1 1 d . . . . .
H16A H 0.549511 0.695711 0.097058 0.113 Uiso 1 1 calc R U . . .
H16B H 0.631925 0.715986 0.175319 0.113 Uiso 1 1 calc R U . . .
H16C H 0.483575 0.724991 0.162488 0.113 Uiso 1 1 calc R U . . .
C17 C 0.55056(19) 0.38445(12) 0.40084(9) 0.0281(4) Uani 1 1 d . . . . .
C18 C 0.48740(19) 0.31327(12) 0.42373(10) 0.0309(4) Uani 1 1 d . . . . .
C19 C 0.5584(2) 0.24577(13) 0.46006(11) 0.0407(5) Uani 1 1 d . . . . .
H19 H 0.517613 0.196145 0.475177 0.049 Uiso 1 1 calc R U . . .
C20 C 0.6860(2) 0.24927(15) 0.47456(13) 0.0474(6) Uani 1 1 d . . . . .
H20 H 0.732798 0.202193 0.499078 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7460(2) 0.32100(16) 0.45354(13) 0.0466(5) Uani 1 1 d . . . . .
H21 H 0.834384 0.323468 0.464744 0.056 Uiso 1 1 calc R U . . .
C22 C 0.6799(2) 0.39032(13) 0.41609(11) 0.0351(4) Uani 1 1 d . . . . .
C23 C 0.3473(2) 0.30619(14) 0.40799(12) 0.0409(5) Uani 1 1 d . . . . .
H23 H 0.312783 0.364660 0.390773 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2942(3) 0.2816(2) 0.47478(15) 0.0615(7) Uani 1 1 d . . . . .
H24A H 0.203247 0.286334 0.463492 0.092 Uiso 1 1 calc R U . . .
H24B H 0.327444 0.321230 0.514837 0.092 Uiso 1 1 calc R U . . .
H24C H 0.317870 0.221317 0.488971 0.092 Uiso 1 1 calc R U . . .
C25 C 0.3060(3) 0.24049(19) 0.34700(14) 0.0604(7) Uani 1 1 d . . . . .
H25A H 0.332543 0.181646 0.364011 0.091 Uiso 1 1 calc R U . . .
H25B H 0.343872 0.255638 0.305256 0.091 Uiso 1 1 calc R U . . .
H25C H 0.215110 0.241958 0.332529 0.091 Uiso 1 1 calc R U . . .
C26 C 0.7497(2) 0.46797(16) 0.39369(14) 0.0481(6) Uani 1 1 d . . . . .
H26 H 0.686937 0.512325 0.371151 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8264(3) 0.4418(2) 0.3370(2) 0.0843(11) Uani 1 1 d . . . . .
H27A H 0.892685 0.401560 0.358922 0.126 Uiso 1 1 calc R U . . .
H27B H 0.863355 0.494159 0.319632 0.126 Uiso 1 1 calc R U . . .
H27C H 0.772350 0.412934 0.296142 0.126 Uiso 1 1 calc R U . . .
C28 C 0.8316(3) 0.5100(2) 0.45928(18) 0.0768(9) Uani 1 1 d . . . . .
H28A H 0.868718 0.563615 0.444234 0.115 Uiso 1 1 calc R U . . .
H28B H 0.897779 0.469202 0.480295 0.115 Uiso 1 1 calc R U . . .
H28C H 0.781004 0.524252 0.495618 0.115 Uiso 1 1 calc R U . . .
C29 C 0.5455(2) 0.26902(13) 0.16974(11) 0.0433(5) Uani 1 1 d D . . . .
C3 C 0.4372(3) 0.61363(19) 0.36291(15) 0.0319(8) Uani 0.55 1 d D U P E 1
H3A H 0.517540 0.627055 0.348346 0.038 Uiso 0.55 1 calc R U P E 1
H3B H 0.412649 0.663543 0.390753 0.038 Uiso 0.55 1 calc R U P E 1
C30 C 0.5353(4) 0.3036(3) 0.09277(16) 0.0491(10) Uani 0.7 1 d D U P F 1
H30A H 0.453182 0.330284 0.076783 0.074 Uiso 0.7 1 calc R U P F 1
H30B H 0.545893 0.255244 0.060185 0.074 Uiso 0.7 1 calc R U P F 1
H30C H 0.600161 0.347531 0.091761 0.074 Uiso 0.7 1 calc R U P F 1
C31 C 0.4486(3) 0.1931(2) 0.16148(19) 0.0499(8) Uani 0.7 1 d D U P F 1
H31A H 0.445165 0.168921 0.209447 0.075 Uiso 0.7 1 calc R U P F 1
H31B H 0.473376 0.147188 0.130661 0.075 Uiso 0.7 1 calc R U P F 1
H31C H 0.366302 0.215598 0.139130 0.075 Uiso 0.7 1 calc R U P F 1
C32 C 0.6714(4) 0.2296(3) 0.1973(3) 0.0804(15) Uani 0.7 1 d D U P F 1
H32A H 0.735491 0.274815 0.199505 0.121 Uiso 0.7 1 calc R U P F 1
H32B H 0.686928 0.182867 0.164336 0.121 Uiso 0.7 1 calc R U P F 1
H32C H 0.673845 0.205372 0.245898 0.121 Uiso 0.7 1 calc R U P F 1
C3A C 0.3091(4) 0.5611(3) 0.37117(17) 0.0385(11) Uani 0.45 1 d D U P E 2
H3AA H 0.246221 0.513818 0.366523 0.046 Uiso 0.45 1 calc R U P E 2
H3AB H 0.282317 0.610313 0.398894 0.046 Uiso 0.45 1 calc R U P E 2
C30A C 0.4849(11) 0.2765(8) 0.0904(3) 0.078(3) Uani 0.3 1 d D U P F 2
H30D H 0.395122 0.266217 0.085010 0.117 Uiso 0.3 1 calc R U P F 2
H30E H 0.520994 0.232894 0.062180 0.117 Uiso 0.3 1 calc R U P F 2
H30F H 0.499223 0.335202 0.072735 0.117 Uiso 0.3 1 calc R U P F 2
C31A C 0.5446(11) 0.1795(4) 0.2048(6) 0.079(2) Uani 0.3 1 d D U P F 2
H31D H 0.585985 0.183071 0.255832 0.118 Uiso 0.3 1 calc R U P F 2
H31E H 0.588820 0.137662 0.179272 0.118 Uiso 0.3 1 calc R U P F 2
H31F H 0.458361 0.160138 0.201825 0.118 Uiso 0.3 1 calc R U P F 2
C32A C 0.6859(5) 0.2794(7) 0.1682(6) 0.079(3) Uani 0.3 1 d D U P F 2
H32D H 0.699038 0.333514 0.142561 0.118 Uiso 0.3 1 calc R U P F 2
H32E H 0.714213 0.229412 0.142910 0.118 Uiso 0.3 1 calc R U P F 2
H32F H 0.733389 0.282000 0.217992 0.118 Uiso 0.3 1 calc R U P F 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
Cu1 C1 1.9148(18) . ?
Cu1 C29 1.949(2) . ?
N1 C1 1.340(2) . ?
N1 C2 1.469(2) . ?
N1 C5 1.451(2) . ?
N2 C1 1.347(2) . ?
N2 C4 1.472(2) . ?
N2 C17 1.447(2) . ?
C2 H2AA 0.9900 . ?
C2 H2AB 0.9900 . ?
C2 H2BC 0.9900 . ?
C2 H2BD 0.9900 . ?
C2 C3 1.581(3) . ?
C2 C3A 1.576(3) . ?
C4 H4AA 0.9900 . ?
C4 H4AB 0.9900 . ?
C4 H4BC 0.9900 . ?
C4 H4BD 0.9900 . ?
C4 C3 1.571(3) . ?
C4 C3A 1.604(4) . ?
C5 C6 1.399(3) . ?
C5 C10 1.399(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.524(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(3) . ?
C10 C14 1.512(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.523(4) . ?
C11 C13 1.528(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.513(3) . ?
C14 C16 1.521(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(3) . ?
C17 C22 1.392(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.508(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C26 1.514(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.524(3) . ?
C23 C25 1.525(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.526(4) . ?
C26 C28 1.520(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(3) . ?
C29 C31 1.559(3) . ?
C29 C32 1.502(3) . ?
C29 C30A 1.514(4) . ?
C29 C31A 1.519(4) . ?
C29 C32A 1.550(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 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
C1 Cu1 C29 177.18(8) . . ?
C1 N1 C2 124.79(15) . . ?
C1 N1 C5 119.15(15) . . ?
C5 N1 C2 116.05(14) . . ?
C1 N2 C4 124.99(15) . . ?
C1 N2 C17 119.08(15) . . ?
C17 N2 C4 115.92(14) . . ?
N1 C1 Cu1 119.76(13) . . ?
N1 C1 N2 116.68(16) . . ?
N2 C1 Cu1 123.54(13) . . ?
N1 C2 H2AA 110.1 . . ?
N1 C2 H2AB 110.1 . . ?
N1 C2 H2BC 109.8 . . ?
N1 C2 H2BD 109.8 . . ?
N1 C2 C3 107.84(19) . . ?
N1 C2 C3A 109.4(2) . . ?
H2AA C2 H2AB 108.5 . . ?
H2BC C2 H2BD 108.2 . . ?
C3 C2 H2AA 110.1 . . ?
C3 C2 H2AB 110.1 . . ?
C3A C2 H2BC 109.8 . . ?
C3A C2 H2BD 109.8 . . ?
N2 C4 H4AA 110.1 . . ?
N2 C4 H4AB 110.1 . . ?
N2 C4 H4BC 110.1 . . ?
N2 C4 H4BD 110.1 . . ?
N2 C4 C3 108.15(18) . . ?
N2 C4 C3A 108.0(2) . . ?
H4AA C4 H4AB 108.4 . . ?
H4BC C4 H4BD 108.4 . . ?
C3 C4 H4AA 110.1 . . ?
C3 C4 H4AB 110.1 . . ?
C3A C4 H4BC 110.1 . . ?
C3A C4 H4BD 110.1 . . ?
C6 C5 N1 119.00(17) . . ?
C6 C5 C10 122.39(17) . . ?
C10 C5 N1 118.53(17) . . ?
C5 C6 C11 122.90(17) . . ?
C7 C6 C5 117.86(19) . . ?
C7 C6 C11 119.24(19) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.50(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.4(2) . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 117.09(19) . . ?
C5 C10 C14 123.01(17) . . ?
C9 C10 C14 119.90(18) . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C13 110.69(19) . . ?
C12 C11 C6 111.6(2) . . ?
C12 C11 H11 107.8 . . ?
C12 C11 C13 110.9(2) . . ?
C13 C11 H11 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 111.19(19) . . ?
C10 C14 C16 112.43(18) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 110.0(2) . . ?
C16 C14 H14 107.7 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 118.68(17) . . ?
C22 C17 N2 119.38(17) . . ?
C22 C17 C18 121.91(17) . . ?
C17 C18 C23 122.54(18) . . ?
C19 C18 C17 117.76(19) . . ?
C19 C18 C23 119.66(19) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 117.64(19) . . ?
C17 C22 C26 122.68(19) . . ?
C21 C22 C26 119.7(2) . . ?
C18 C23 H23 107.9 . . ?
C18 C23 C24 112.82(19) . . ?
C18 C23 C25 109.9(2) . . ?
C24 C23 H23 107.9 . . ?
C24 C23 C25 110.41(19) . . ?
C25 C23 H23 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.9 . . ?
C22 C26 C27 111.1(2) . . ?
C22 C26 C28 111.0(2) . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C28 C26 C27 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Cu1 110.04(19) . . ?
C30 C29 C31 103.8(2) . . ?
C31 C29 Cu1 109.68(17) . . ?
C32 C29 Cu1 114.2(2) . . ?
C32 C29 C30 111.3(3) . . ?
C32 C29 C31 107.3(3) . . ?
C30A C29 Cu1 114.8(5) . . ?
C30A C29 C31A 117.1(6) . . ?
C30A C29 C32A 103.0(6) . . ?
C31A C29 Cu1 111.0(4) . . ?
C31A C29 C32A 100.9(5) . . ?
C32A C29 Cu1 108.4(4) . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
C4 C3 C2 102.2(2) . . ?
C4 C3 H3A 111.3 . . ?
C4 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C3A C4 101.0(2) . . ?
C2 C3A H3AA 111.6 . . ?
C2 C3A H3AB 111.6 . . ?
C4 C3A H3AA 111.6 . . ?
C4 C3A H3AB 111.6 . . ?
H3AA C3A H3AB 109.4 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31D 109.5 . . ?
C29 C31A H31E 109.5 . . ?
C29 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C29 C32A H32D 109.5 . . ?
C29 C32A H32E 109.5 . . ?
C29 C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 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
N1 C2 C3 C4 -60.8(3) . . . . ?
N1 C2 C3A C4 59.5(3) . . . . ?
N1 C5 C6 C7 177.32(17) . . . . ?
N1 C5 C6 C11 -3.1(3) . . . . ?
N1 C5 C10 C9 -177.76(17) . . . . ?
N1 C5 C10 C14 2.1(3) . . . . ?
N2 C4 C3 C2 59.6(3) . . . . ?
N2 C4 C3A C2 -60.0(3) . . . . ?
N2 C17 C18 C19 179.55(16) . . . . ?
N2 C17 C18 C23 1.9(3) . . . . ?
N2 C17 C22 C21 179.67(18) . . . . ?
N2 C17 C22 C26 -0.4(3) . . . . ?
C1 N1 C2 C3 33.9(3) . . . . ?
C1 N1 C2 C3A -32.9(3) . . . . ?
C1 N1 C5 C6 94.4(2) . . . . ?
C1 N1 C5 C10 -88.6(2) . . . . ?
C1 N2 C4 C3 -31.6(3) . . . . ?
C1 N2 C4 C3A 34.5(3) . . . . ?
C1 N2 C17 C18 -89.5(2) . . . . ?
C1 N2 C17 C22 92.6(2) . . . . ?
C2 N1 C1 Cu1 -178.61(16) . . . . ?
C2 N1 C1 N2 -0.1(3) . . . . ?
C2 N1 C5 C6 -86.2(2) . . . . ?
C2 N1 C5 C10 90.8(2) . . . . ?
C4 N2 C1 Cu1 177.12(16) . . . . ?
C4 N2 C1 N1 -1.3(3) . . . . ?
C4 N2 C17 C18 89.8(2) . . . . ?
C4 N2 C17 C22 -88.1(2) . . . . ?
C5 N1 C1 Cu1 0.7(2) . . . . ?
C5 N1 C1 N2 179.20(17) . . . . ?
C5 N1 C2 C3 -145.42(19) . . . . ?
C5 N1 C2 C3A 147.8(2) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C5 C6 C11 C12 121.7(2) . . . . ?
C5 C6 C11 C13 -114.3(2) . . . . ?
C5 C10 C14 C15 112.2(2) . . . . ?
C5 C10 C14 C16 -124.0(2) . . . . ?
C6 C5 C10 C9 -1.0(3) . . . . ?
C6 C5 C10 C14 178.92(18) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C6 C11 C12 -58.7(3) . . . . ?
C7 C6 C11 C13 65.3(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C8 C9 C10 C5 0.7(3) . . . . ?
C8 C9 C10 C14 -179.2(2) . . . . ?
C9 C10 C14 C15 -68.0(3) . . . . ?
C9 C10 C14 C16 55.9(3) . . . . ?
C10 C5 C6 C7 0.5(3) . . . . ?
C10 C5 C6 C11 -179.90(18) . . . . ?
C11 C6 C7 C8 -179.4(2) . . . . ?
C17 N2 C1 Cu1 -3.7(3) . . . . ?
C17 N2 C1 N1 177.92(17) . . . . ?
C17 N2 C4 C3 149.2(2) . . . . ?
C17 N2 C4 C3A -144.7(2) . . . . ?
C17 C18 C19 C20 1.4(3) . . . . ?
C17 C18 C23 C24 -132.3(2) . . . . ?
C17 C18 C23 C25 104.1(2) . . . . ?
C17 C22 C26 C27 -113.8(3) . . . . ?
C17 C22 C26 C28 122.3(3) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C18 C17 C22 C26 -178.19(19) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C18 C23 C24 50.1(3) . . . . ?
C19 C18 C23 C25 -73.6(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C20 C21 C22 C26 -179.8(2) . . . . ?
C21 C22 C26 C27 66.2(3) . . . . ?
C21 C22 C26 C28 -57.8(3) . . . . ?
C22 C17 C18 C19 -2.6(3) . . . . ?
C22 C17 C18 C23 179.66(18) . . . . ?
C23 C18 C19 C20 179.2(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_s23djl17
_database_code_depnum_ccdc_archive 'CCDC 2314954'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H45 Cu N2, 0.25[C5H12]'
_chemical_formula_sum            'C35.25 H48 Cu N2'
_chemical_formula_weight         563.29
_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'
N N 0.0311 0.0180 '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           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   27.8759(4)
_cell_length_b                   27.8759(4)
_cell_length_c                   22.0267(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14823.1(5)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    13784
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.6040
_cell_measurement_theta_min      4.4040
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.844
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5445
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.001
_diffrn_reflns_theta_min         4.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2635
_reflns_number_total             3271
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.044
_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)+(0.0851P)²+6.1182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          
;
The asymmetric unit in this structure comprises half of a molecule of the copper 
complex and a region of solvent. Cu1, C1, C16 and C19 are co-located with a 
crystallographic 2-fold rotation axis, which serves to generate the remainder 
of the molecule. C3 is necessarily disordered about this 2-fold axis and its 
associated hydrogen atoms, plus the four (half-occupancy) hydrogens attached 
to C2, were readily located and refined with distance restraints but free 
Uiso values. C10-C12 were also treated for 55:45 disorder, with the 
inclusion of appropriate distance and ADP restraints.

The solvent sits in channels along the c-axis and is both diffuse and disordered. 
It was treated using the masking algorithm available in Olex-2 and an 
allowance made, in the formula as presented, for 1/8 molecules of pentane 
per asymmetric unit.
;
_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
2. Restrained distances
 C2-H2B = C2-H2D = C2-H2A = C2-H2C
 0.98 with sigma of 0.005
 C5-C10 \\sim C5-C10A
 with sigma of 0.005
 C10-C11 \\sim C10A-C11A \\sim C10-C12 \\sim C10A-C12A
 with sigma of 0.005
 H2C-H2D \\sim H2A-H2B \\sim H3B-H3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C10A \\sim C11A \\sim C12A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H2D(0.5) C3(0.5) H3A(0.5) H3B(0.5)
 C10(0.55) H10(0.55) C11(0.55) H11A(0.55) H11B(0.55) H11C(0.55) C12(0.55)
 H12A(0.55) H12B(0.55) H12C(0.55) C10A(0.45) H10A(0.45) C11A(0.45) H11D(0.45)
 H11E(0.45) H11F(0.45) C12A(0.45) H12D(0.45) H12E(0.45) H12F(0.45)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), C10A(H10A)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu1 Cu 0.24833(2) 0.333333 0.583333 0.05143(18) Uani 1 2 d S T P . .
N1 N 0.17672(7) 0.37789(7) 0.60092(9) 0.0494(4) Uani 1 1 d . . . . .
C1 C 0.17948(10) 0.333333 0.583333 0.0482(6) Uani 1 2 d S T P . .
C2 C 0.12543(9) 0.38116(9) 0.60397(13) 0.0575(6) Uani 1 1 d D . . . .
H2A H 0.134(2) 0.4192(8) 0.595(2) 0.057(14) Uiso 0.5 1 d D . P . .
H2B H 0.1167(18) 0.3754(18) 0.6475(5) 0.042(11) Uiso 0.5 1 d D . P . .
H2C H 0.127(2) 0.395(2) 0.5625(8) 0.052(13) Uiso 0.5 1 d D . P . .
H2D H 0.131(2) 0.4114(13) 0.6310(16) 0.051(12) Uiso 0.5 1 d D . P . .
C3 C 0.08390(17) 0.34273(18) 0.5641(2) 0.0531(11) Uani 0.5 1 d . . P . .
H3A H 0.0468(13) 0.3403(16) 0.5679(15) 0.027(9) Uiso 0.5 1 d D . P . .
H3B H 0.0966(16) 0.3599(19) 0.523(2) 0.051(12) Uiso 0.5 1 d D . P . .
C4 C 0.22723(8) 0.42747(9) 0.61803(11) 0.0517(5) Uani 1 1 d . . . . .
C5 C 0.25629(10) 0.46767(12) 0.57374(13) 0.0693(7) Uani 1 1 d D . . . .
C6 C 0.30426(11) 0.51532(12) 0.59138(15) 0.0784(8) Uani 1 1 d . . . . .
H6 H 0.324629 0.543065 0.561923 0.094 Uiso 1 1 calc R U . . .
C7 C 0.32303(9) 0.52347(11) 0.64986(14) 0.0686(7) Uani 1 1 d . . . . .
H7 H 0.356187 0.556326 0.660594 0.082 Uiso 1 1 calc R U . . .
C8 C 0.29390(9) 0.48413(10) 0.69286(12) 0.0606(6) Uani 1 1 d . . . . .
H8 H 0.306902 0.490130 0.733566 0.073 Uiso 1 1 calc R U . . .
C9 C 0.24517(8) 0.43507(9) 0.67794(11) 0.0530(5) Uani 1 1 d . . . . .
C13 C 0.21529(11) 0.39161(10) 0.72670(12) 0.0632(6) Uani 1 1 d . . . . .
H13 H 0.179246 0.362257 0.709528 0.076 Uiso 1 1 calc R U . . .
C14 C 0.20290(11) 0.41605(13) 0.78274(13) 0.0729(7) Uani 1 1 d . . . . .
H14A H 0.237785 0.443557 0.801589 0.109 Uiso 1 1 calc R U . . .
H14B H 0.181285 0.386404 0.811890 0.109 Uiso 1 1 calc R U . . .
H14C H 0.181683 0.433850 0.770620 0.109 Uiso 1 1 calc R U . . .
C15 C 0.24937(15) 0.36461(14) 0.74437(13) 0.0829(8) Uani 1 1 d . . . . .
H15A H 0.259742 0.352039 0.707689 0.124 Uiso 1 1 calc R U . . .
H15B H 0.227310 0.332845 0.770943 0.124 Uiso 1 1 calc R U . . .
H15C H 0.282917 0.391635 0.765801 0.124 Uiso 1 1 calc R U . . .
C16 C 0.31744(10) 0.333333 0.583333 0.0487(6) Uani 1 2 d S T P . .
C17 C 0.36742(10) 0.38025(11) 0.57014(13) 0.0653(6) Uani 1 1 d . . . . .
H17 H 0.367499 0.413506 0.560526 0.078 Uiso 1 1 calc R U . . .
C18 C 0.41762(11) 0.38076(13) 0.57036(14) 0.0755(7) Uani 1 1 d . . . . .
H18 H 0.451034 0.414041 0.561493 0.091 Uiso 1 1 calc R U . . .
C19 C 0.41891(13) 0.333333 0.583333 0.0752(11) Uani 1 2 d S T P . .
H19 H 0.452990 0.333334 0.583334 0.090 Uiso 1 2 calc R U P . .
C10 C 0.2395(6) 0.4536(6) 0.5068(3) 0.089(2) Uani 0.55 1 d D U P A 1
H10 H 0.204938 0.416689 0.503469 0.106 Uiso 0.55 1 calc R U P A 1
C11 C 0.2313(4) 0.4985(4) 0.4759(5) 0.106(3) Uani 0.55 1 d D U P A 1
H11A H 0.199410 0.498918 0.494100 0.159 Uiso 0.55 1 calc R U P A 1
H11B H 0.224529 0.490360 0.432403 0.159 Uiso 0.55 1 calc R U P A 1
H11C H 0.264578 0.534725 0.481424 0.159 Uiso 0.55 1 calc R U P A 1
C12 C 0.2865(3) 0.4537(5) 0.4701(5) 0.105(2) Uani 0.55 1 d D U P A 1
H12A H 0.320639 0.489353 0.475406 0.157 Uiso 0.55 1 calc R U P A 1
H12B H 0.276480 0.447986 0.427027 0.157 Uiso 0.55 1 calc R U P A 1
H12C H 0.292458 0.423810 0.484603 0.157 Uiso 0.55 1 calc R U P A 1
C10A C 0.2359(8) 0.4646(6) 0.5082(3) 0.096(3) Uani 0.45 1 d D U P A 2
H10A H 0.195603 0.436031 0.507911 0.115 Uiso 0.45 1 calc R U P A 2
C11A C 0.2403(5) 0.5196(5) 0.4882(6) 0.095(3) Uani 0.45 1 d D U P A 2
H11D H 0.222576 0.531286 0.518592 0.143 Uiso 0.45 1 calc R U P A 2
H11E H 0.221724 0.514417 0.448988 0.143 Uiso 0.45 1 calc R U P A 2
H11F H 0.279416 0.548001 0.484267 0.143 Uiso 0.45 1 calc R U P A 2
C12A C 0.2660(4) 0.4403(5) 0.4720(6) 0.115(3) Uani 0.45 1 d D U P A 2
H12D H 0.305342 0.468049 0.468566 0.173 Uiso 0.45 1 calc R U P A 2
H12E H 0.249733 0.429825 0.431281 0.173 Uiso 0.45 1 calc R U P A 2
H12F H 0.261962 0.407446 0.492915 0.173 Uiso 0.45 1 calc R 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
Cu1 C1 1.919(3) . ?
Cu1 C16 1.926(3) . ?
N1 C1 1.340(2) . ?
N1 C2 1.479(3) . ?
N1 C4 1.445(3) . ?
C2 H2A 0.980(5) . ?
C2 H2B 0.982(5) . ?
C2 H2C 0.982(5) . ?
C2 H2D 0.980(5) . ?
C2 C3 1.421(5) . ?
C2 C3 1.516(5) 17 ?
C3 H2C 1.35(5) . ?
C3 H3A 1.32(3) 17 ?
C3 H3A 1.01(3) . ?
C3 H3B 1.01(4) . ?
C4 C5 1.398(3) . ?
C4 C9 1.389(3) . ?
C5 C6 1.388(4) . ?
C5 C10 1.538(5) . ?
C5 C10A 1.537(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.402(3) . ?
C9 C13 1.519(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.531(4) . ?
C13 C15 1.528(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.383(3) . ?
C16 C17 1.384(3) 17 ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(3) . ?
C19 H19 0.9500 . ?
C10 H10 1.0000 . ?
C10 C11 1.539(5) . ?
C10 C12 1.539(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.541(5) . ?
C10A C12A 1.539(5) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 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
C1 Cu1 C16 180.0 . . ?
C1 N1 C2 125.16(19) . . ?
C1 N1 C4 118.82(18) . . ?
C4 N1 C2 116.02(17) . . ?
N1 C1 Cu1 121.40(13) . . ?
N1 C1 Cu1 121.40(12) 17 . ?
N1 C1 N1 117.2(3) 17 . ?
N1 C2 H2A 109(3) . . ?
N1 C2 H2B 102(3) . . ?
N1 C2 H2C 97(3) . . ?
N1 C2 H2D 110(3) . . ?
N1 C2 C3 111.1(2) . 17 ?
H2A C2 H2B 106(3) . . ?
H2A C2 H2C 57(2) . . ?
H2A C2 H2D 49(3) . . ?
H2B C2 H2C 159(4) . . ?
H2B C2 H2D 58(2) . . ?
H2C C2 H2D 106(3) . . ?
C3 C2 N1 112.0(3) . . ?
C3 C2 H2A 111(3) . . ?
C3 C2 H2A 137(3) 17 . ?
C3 C2 H2B 116(3) . . ?
C3 C2 H2B 80(3) 17 . ?
C3 C2 H2C 103(3) 17 . ?
C3 C2 H2C 65(3) . . ?
C3 C2 H2D 125(3) 17 . ?
C3 C2 H2D 138(3) . . ?
C3 C2 C3 38.0(4) . 17 ?
C2 C3 C2 115.4(3) . 17 ?
C2 C3 H2C 41.4(7) . . ?
C2 C3 H2C 135(2) 17 . ?
C2 C3 H3A 92.9(17) 17 17 ?
C2 C3 H3A 115(2) . . ?
C2 C3 H3A 99.9(18) . 17 ?
C2 C3 H3A 111(2) 17 . ?
C2 C3 H3B 108(3) 17 . ?
C2 C3 H3B 104(3) . . ?
H2C C3 H3A 114(3) . . ?
H2C C3 H3A 125(3) . 17 ?
H2C C3 H3B 63(3) . . ?
H3A C3 H3A 35(3) . 17 ?
H3A C3 H3B 102(3) . . ?
H3B C3 H3A 137(3) . 17 ?
C5 C4 N1 118.8(2) . . ?
C9 C4 N1 119.85(19) . . ?
C9 C4 C5 121.4(2) . . ?
C4 C5 C10 119.0(6) . . ?
C4 C5 C10A 124.0(8) . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 C10 122.5(6) . . ?
C6 C5 C10A 118.0(7) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 118.1(2) . . ?
C4 C9 C13 122.6(2) . . ?
C8 C9 C13 119.3(2) . . ?
C9 C13 H13 108.1 . . ?
C9 C13 C14 111.8(2) . . ?
C9 C13 C15 110.2(2) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Cu1 122.31(15) . . ?
C17 C16 Cu1 122.31(15) 17 . ?
C17 C16 C17 115.4(3) 17 . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C18 118.9(3) 17 . ?
C18 C19 H19 120.6 . . ?
C18 C19 H19 120.6 17 . ?
C5 C10 H10 110.2 . . ?
C5 C10 C11 111.5(7) . . ?
C5 C10 C12 110.6(7) . . ?
C11 C10 H10 110.2 . . ?
C12 C10 H10 110.2 . . ?
C12 C10 C11 103.9(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C10A H10A 106.8 . . ?
C5 C10A C11A 111.7(8) . . ?
C5 C10A C12A 104.2(9) . . ?
C11A C10A H10A 106.8 . . ?
C12A C10A H10A 106.8 . . ?
C12A C10A C11A 119.9(14) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
Cu1 C16 C17 C18 179.6(2) . . . . ?
N1 C2 C3 C2 42.4(4) . . . 17 ?
N1 C4 C5 C6 179.1(2) . . . . ?
N1 C4 C5 C10 -10.6(5) . . . . ?
N1 C4 C5 C10A 4.4(7) . . . . ?
N1 C4 C9 C8 -179.01(19) . . . . ?
N1 C4 C9 C13 3.3(3) . . . . ?
C1 N1 C2 C3 -24.5(4) . . . . ?
C1 N1 C2 C3 16.5(4) . . . 17 ?
C1 N1 C4 C5 92.3(2) . . . . ?
C1 N1 C4 C9 -89.5(2) . . . . ?
C2 N1 C1 Cu1 -178.27(17) . . . . ?
C2 N1 C1 N1 1.73(17) . . . 17 ?
C2 N1 C4 C5 -87.2(3) . . . . ?
C2 N1 C4 C9 91.0(3) . . . . ?
C3 C2 C3 C2 -54.2(4) 17 . . 17 ?
C4 N1 C1 Cu1 2.3(2) . . . . ?
C4 N1 C1 N1 -177.7(2) . . . 17 ?
C4 N1 C2 C3 -164.1(3) . . . 17 ?
C4 N1 C2 C3 155.0(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C10 C11 129.7(9) . . . . ?
C4 C5 C10 C12 -115.2(11) . . . . ?
C4 C5 C10A C11A 132.2(11) . . . . ?
C4 C5 C10A C12A -97.0(13) . . . . ?
C4 C9 C13 C14 -128.8(2) . . . . ?
C4 C9 C13 C15 108.1(3) . . . . ?
C5 C4 C9 C8 -0.8(3) . . . . ?
C5 C4 C9 C13 -178.5(2) . . . . ?
C5 C6 C7 C8 -0.6(5) . . . . ?
C6 C5 C10 C11 -60.4(10) . . . . ?
C6 C5 C10 C12 54.7(11) . . . . ?
C6 C5 C10A C11A -42.5(15) . . . . ?
C6 C5 C10A C12A 88.4(10) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C7 C8 C9 C13 177.8(2) . . . . ?
C8 C9 C13 C14 53.6(3) . . . . ?
C8 C9 C13 C15 -69.5(3) . . . . ?
C9 C4 C5 C6 0.9(4) . . . . ?
C9 C4 C5 C10 171.2(5) . . . . ?
C9 C4 C5 C10A -173.8(7) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C16 C17 C18 -0.4(2) 17 . . . ?
C17 C18 C19 C18 -0.36(19) . . . 17 ?
C10 C5 C6 C7 -170.1(5) . . . . ?
C10A C5 C6 C7 174.8(7) . . . . ?

_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 0.000 0.000 -0.904 544.2 64.5 '1.5 C5H12'
2 0.000 0.295 0.250 0.1 0.0 ?
3 0.000 0.705 0.750 0.1 0.0 ?
4 0.038 0.372 0.917 0.1 0.0 ?
5 0.038 0.667 0.417 0.1 0.0 ?
6 0.333 0.667 -0.512 544.2 64.5 '1.5 C5H12'
7 0.295 0.000 0.250 0.1 0.0 ?
8 0.295 0.295 0.750 0.1 0.0 ?
9 0.333 0.372 0.417 0.1 0.0 ?
10 0.333 0.962 0.917 0.1 0.0 ?
11 0.372 0.038 0.583 0.1 0.0 ?
12 0.372 0.333 0.083 0.1 0.0 ?
13 0.667 0.333 -0.845 544.2 64.5 '1.5 C5H12'
14 0.628 0.667 0.917 0.1 0.0 ?
15 0.628 0.962 0.417 0.1 0.0 ?
16 0.667 0.038 0.083 0.1 0.0 ?
17 0.667 0.628 0.583 0.1 0.0 ?
18 0.705 0.000 0.750 0.1 0.0 ?
19 0.705 0.705 0.250 0.1 0.0 ?
20 0.962 0.333 0.583 0.1 0.0 ?
21 0.962 0.628 0.083 0.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
#===end
# start Validation Reply Form
_vrf_PLAT910_e23djl04            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note 
RESPONSE: Data completeness is 99.8%, which is sufficient
for a good refinement of data. Most of the missing reflections were
excluded in order to avoid problems related to
extinction and saturation common to low theta reflections, at
the point of integration.
;
_vrf_PLAT770_s23djl17            
;
PROBLEM: Suspect C-H Bond in CIF: C3 --H2C . 1.35 Ang. 
RESPONSE: Becasue of symmetry, the four, partial H positions
pertaining to C2 (because of C3 disorder) were identified in the 
electron density map - and refined without segregation into parts
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s23djl18
_database_code_depnum_ccdc_archive 'CCDC 2314952'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-12-17 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_audit_creation_date             2023-12-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H49 Cu N2'
_chemical_formula_sum            'C32 H49 Cu N2'
_chemical_formula_weight         525.27
_chemical_absolute_configuration ?
_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'
N N 0.0311 0.0180 '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'

_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.88400(10)
_cell_length_b                   16.27240(10)
_cell_length_c                   17.28090(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3060.60(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22136
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1960
_cell_measurement_theta_min      4.8910
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.094
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38970
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.325
_diffrn_reflns_theta_min         3.731
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5912
_reflns_number_total             6058
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.063
_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)+(0.0380P)²+0.3530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0643
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C)
;
_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
Cu1 Cu 0.63668(3) 0.26681(2) 0.32262(2) 0.02569(8) Uani 1 1 d . . . . .
N1 N 0.65133(14) 0.40819(9) 0.22767(8) 0.0225(3) Uani 1 1 d . . . . .
N2 N 0.64246(16) 0.44083(9) 0.35625(8) 0.0226(3) Uani 1 1 d . . . . .
C1 C 0.64670(17) 0.38280(10) 0.30121(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.65433(19) 0.49456(11) 0.20260(10) 0.0279(4) Uani 1 1 d . . . . .
H2A H 0.5698 0.5138 0.1916 0.033 Uiso 1 1 calc R U . . .
H2B H 0.7034 0.4996 0.1546 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7108(2) 0.54668(12) 0.26577(12) 0.0310(4) Uani 1 1 d . . . . .
H3A H 0.7033 0.6056 0.2522 0.037 Uiso 1 1 calc R U . . .
H3B H 0.7992 0.5334 0.2710 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6454(2) 0.52997(11) 0.34178(10) 0.0291(4) Uani 1 1 d . . . . .
H4A H 0.6889 0.5581 0.3846 0.035 Uiso 1 1 calc R U . . .
H4B H 0.5605 0.5517 0.3394 0.035 Uiso 1 1 calc R U . . .
C5 C 0.65145(17) 0.34747(10) 0.16700(9) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.53905(19) 0.31601(13) 0.14089(12) 0.0295(4) Uani 1 1 d . . . . .
C7 C 0.5423(2) 0.25695(15) 0.08222(13) 0.0410(5) Uani 1 1 d . . . . .
H7 H 0.4677 0.2337 0.0639 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6528(3) 0.23185(17) 0.05045(13) 0.0498(6) Uani 1 1 d . . . . .
H8 H 0.6533 0.1919 0.0104 0.060 Uiso 1 1 calc R U . . .
C9 C 0.7617(2) 0.26435(17) 0.07654(13) 0.0426(5) Uani 1 1 d . . . . .
H9 H 0.8368 0.2462 0.0543 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7641(2) 0.32348(13) 0.13503(12) 0.0318(4) Uani 1 1 d . . . . .
C11 C 0.41662(18) 0.34285(12) 0.17446(13) 0.0314(4) Uani 1 1 d . . . . .
H11 H 0.4341 0.3796 0.2195 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3421(2) 0.39218(15) 0.11590(14) 0.0429(5) Uani 1 1 d . . . . .
H12A H 0.3876 0.4418 0.1015 0.064 Uiso 1 1 calc R U . . .
H12B H 0.2631 0.4077 0.1389 0.064 Uiso 1 1 calc R U . . .
H12C H 0.3277 0.3587 0.0697 0.064 Uiso 1 1 calc R U . . .
C13 C 0.3433(2) 0.26903(17) 0.20457(16) 0.0489(5) Uani 1 1 d . . . . .
H13A H 0.3951 0.2365 0.2394 0.073 Uiso 1 1 calc R U . . .
H13B H 0.3173 0.2349 0.1608 0.073 Uiso 1 1 calc R U . . .
H13C H 0.2708 0.2886 0.2327 0.073 Uiso 1 1 calc R U . . .
C14 C 0.88499(18) 0.35989(14) 0.16147(12) 0.0361(5) Uani 1 1 d . . . . .
H14 H 0.8668 0.3995 0.2042 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9470(3) 0.40746(17) 0.09668(17) 0.0507(6) Uani 1 1 d . . . . .
H15A H 0.9697 0.3696 0.0550 0.076 Uiso 1 1 calc R U . . .
H15B H 1.0211 0.4344 0.1167 0.076 Uiso 1 1 calc R U . . .
H15C H 0.8903 0.4491 0.0766 0.076 Uiso 1 1 calc R U . . .
C16 C 0.9707(3) 0.2940(2) 0.1937(2) 0.0697(10) Uani 1 1 d . . . . .
H16A H 0.9293 0.2645 0.2358 0.105 Uiso 1 1 calc R U . . .
H16B H 1.0455 0.3200 0.2136 0.105 Uiso 1 1 calc R U . . .
H16C H 0.9922 0.2552 0.1526 0.105 Uiso 1 1 calc R U . . .
C17 C 0.63708(19) 0.41416(10) 0.43580(9) 0.0244(3) Uani 1 1 d . . . . .
C18 C 0.52300(18) 0.39861(12) 0.46960(11) 0.0279(4) Uani 1 1 d . . . . .
C19 C 0.5215(2) 0.36984(13) 0.54569(12) 0.0336(4) Uani 1 1 d . . . . .
H19 H 0.4452 0.3585 0.5701 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6296(2) 0.35770(12) 0.58600(11) 0.0355(4) Uani 1 1 d . . . . .
H20 H 0.6269 0.3370 0.6374 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7413(2) 0.37540(13) 0.55221(12) 0.0329(4) Uani 1 1 d . . . . .
H21 H 0.8149 0.3676 0.5809 0.040 Uiso 1 1 calc R U . . .
C22 C 0.74774(19) 0.40465(12) 0.47615(11) 0.0278(4) Uani 1 1 d . . . . .
C23 C 0.40261(19) 0.41190(14) 0.42637(12) 0.0329(4) Uani 1 1 d . . . . .
H23 H 0.4230 0.4311 0.3729 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3260(2) 0.47836(19) 0.46512(16) 0.0525(7) Uani 1 1 d . . . . .
H24A H 0.3082 0.4622 0.5186 0.079 Uiso 1 1 calc R U . . .
H24B H 0.2488 0.4854 0.4367 0.079 Uiso 1 1 calc R U . . .
H24C H 0.3718 0.5302 0.4650 0.079 Uiso 1 1 calc R U . . .
C25 C 0.3307(2) 0.33205(19) 0.41918(19) 0.0550(7) Uani 1 1 d . . . . .
H25A H 0.3824 0.2901 0.3948 0.083 Uiso 1 1 calc R U . . .
H25B H 0.2574 0.3413 0.3874 0.083 Uiso 1 1 calc R U . . .
H25C H 0.3059 0.3133 0.4707 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8711(2) 0.42379(14) 0.43942(11) 0.0340(4) Uani 1 1 d . . . . .
H26 H 0.8554 0.4470 0.3868 0.041 Uiso 1 1 calc R U . . .
C27 C 0.9473(3) 0.3457(2) 0.4296(2) 0.0607(8) Uani 1 1 d . . . . .
H27A H 0.9647 0.3219 0.4805 0.091 Uiso 1 1 calc R U . . .
H27B H 1.0248 0.3591 0.4036 0.091 Uiso 1 1 calc R U . . .
H27C H 0.9013 0.3060 0.3983 0.091 Uiso 1 1 calc R U . . .
C28 C 0.9416(2) 0.4881(2) 0.48584(15) 0.0515(7) Uani 1 1 d . . . . .
H28A H 0.8888 0.5359 0.4948 0.077 Uiso 1 1 calc R U . . .
H28B H 1.0147 0.5051 0.4569 0.077 Uiso 1 1 calc R U . . .
H28C H 0.9665 0.4646 0.5356 0.077 Uiso 1 1 calc R U . . .
C29 C 0.6099(2) 0.14944(12) 0.33206(14) 0.0380(5) Uani 1 1 d . . . . .
H29A H 0.6401 0.1314 0.3834 0.046 Uiso 1 1 calc R U . . .
H29B H 0.5203 0.1388 0.3304 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6722(2) 0.09693(13) 0.26961(13) 0.0363(5) Uani 1 1 d . . . . .
H30A H 0.6347 0.0415 0.2694 0.044 Uiso 1 1 calc R U . . .
H30B H 0.6575 0.1221 0.2183 0.044 Uiso 1 1 calc R U . . .
C31 C 0.8094(2) 0.08874(16) 0.28251(15) 0.0453(5) Uani 1 1 d . . . . .
H31A H 0.8235 0.0612 0.3328 0.054 Uiso 1 1 calc R U . . .
H31B H 0.8458 0.1444 0.2857 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8758(3) 0.0406(2) 0.2196(2) 0.0758(10) Uani 1 1 d . . . . .
H32A H 0.8679 0.0696 0.1701 0.114 Uiso 1 1 calc R U . . .
H32B H 0.8394 -0.0142 0.2151 0.114 Uiso 1 1 calc R U . . .
H32C H 0.9629 0.0355 0.2331 0.114 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
Cu1 C1 1.9264(17) . ?
Cu1 C29 1.939(2) . ?
N1 C1 1.337(2) . ?
N1 C2 1.471(2) . ?
N1 C5 1.441(2) . ?
N2 C1 1.341(2) . ?
N2 C4 1.472(2) . ?
N2 C17 1.443(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.401(3) . ?
C5 C10 1.400(3) . ?
C6 C7 1.397(3) . ?
C6 C11 1.518(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 C14 1.514(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.525(3) . ?
C11 C13 1.533(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.519(3) . ?
C14 C16 1.527(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.395(3) . ?
C17 C22 1.400(3) . ?
C18 C19 1.396(3) . ?
C18 C23 1.524(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(3) . ?
C22 C26 1.518(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.521(3) . ?
C23 C25 1.522(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.526(3) . ?
C26 C28 1.525(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.535(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.522(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C1 Cu1 C29 171.80(9) . . ?
C1 N1 C2 125.17(15) . . ?
C1 N1 C5 118.66(14) . . ?
C5 N1 C2 116.16(14) . . ?
C1 N2 C4 124.93(14) . . ?
C1 N2 C17 117.73(14) . . ?
C17 N2 C4 117.32(13) . . ?
N1 C1 Cu1 119.17(12) . . ?
N1 C1 N2 117.23(15) . . ?
N2 C1 Cu1 123.49(12) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
N1 C2 C3 109.39(15) . . ?
H2A C2 H2B 108.2 . . ?
C3 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 C4 109.45(16) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
N2 C4 C3 109.47(15) . . ?
N2 C4 H4A 109.8 . . ?
N2 C4 H4B 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 N1 118.96(17) . . ?
C10 C5 N1 118.64(17) . . ?
C10 C5 C6 122.38(16) . . ?
C5 C6 C11 122.58(17) . . ?
C7 C6 C5 117.56(19) . . ?
C7 C6 C11 119.85(19) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.38(19) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(2) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C14 122.20(18) . . ?
C9 C10 C5 117.50(19) . . ?
C9 C10 C14 120.30(19) . . ?
C6 C11 H11 107.6 . . ?
C6 C11 C12 111.40(19) . . ?
C6 C11 C13 111.16(18) . . ?
C12 C11 H11 107.6 . . ?
C12 C11 C13 111.16(18) . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 111.31(19) . . ?
C10 C14 C16 111.5(2) . . ?
C15 C14 H14 107.7 . . ?
C15 C14 C16 110.8(2) . . ?
C16 C14 H14 107.7 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 119.31(18) . . ?
C18 C17 C22 122.48(16) . . ?
C22 C17 N2 118.21(18) . . ?
C17 C18 C19 117.72(19) . . ?
C17 C18 C23 122.30(18) . . ?
C19 C18 C23 119.98(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.49(17) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C26 122.02(17) . . ?
C21 C22 C17 117.54(19) . . ?
C21 C22 C26 120.43(18) . . ?
C18 C23 H23 107.8 . . ?
C24 C23 C18 110.88(18) . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C25 111.2(2) . . ?
C25 C23 C18 111.2(2) . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 107.8 . . ?
C22 C26 C27 110.9(2) . . ?
C22 C26 C28 111.45(17) . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C28 C26 C27 110.9(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cu1 C29 H29A 108.5 . . ?
Cu1 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 Cu1 115.01(15) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C31 C30 C29 112.41(18) . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C30 C31 C32 114.1(2) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Cu1 C29 C30 C31 75.5(2) . . . . ?
N1 C2 C3 C4 -52.1(2) . . . . ?
N1 C5 C6 C7 -179.74(18) . . . . ?
N1 C5 C6 C11 -0.5(3) . . . . ?
N1 C5 C10 C9 179.78(19) . . . . ?
N1 C5 C10 C14 -0.7(3) . . . . ?
N2 C17 C18 C19 177.55(16) . . . . ?
N2 C17 C18 C23 -2.4(3) . . . . ?
N2 C17 C22 C21 -177.35(16) . . . . ?
N2 C17 C22 C26 1.8(3) . . . . ?
C1 N1 C2 C3 26.8(3) . . . . ?
C1 N1 C5 C6 84.6(2) . . . . ?
C1 N1 C5 C10 -96.9(2) . . . . ?
C1 N2 C4 C3 -26.1(3) . . . . ?
C1 N2 C17 C18 -87.9(2) . . . . ?
C1 N2 C17 C22 91.9(2) . . . . ?
C2 N1 C1 Cu1 177.52(14) . . . . ?
C2 N1 C1 N2 1.1(3) . . . . ?
C2 N1 C5 C6 -94.4(2) . . . . ?
C2 N1 C5 C10 84.1(2) . . . . ?
C2 C3 C4 N2 51.8(2) . . . . ?
C4 N2 C1 Cu1 -177.68(15) . . . . ?
C4 N2 C1 N1 -1.5(3) . . . . ?
C4 N2 C17 C18 93.3(2) . . . . ?
C4 N2 C17 C22 -86.9(2) . . . . ?
C5 N1 C1 Cu1 -1.4(2) . . . . ?
C5 N1 C1 N2 -177.77(16) . . . . ?
C5 N1 C2 C3 -154.28(17) . . . . ?
C5 C6 C7 C8 -1.1(3) . . . . ?
C5 C6 C11 C12 111.6(2) . . . . ?
C5 C6 C11 C13 -123.8(2) . . . . ?
C5 C10 C14 C15 -115.9(2) . . . . ?
C5 C10 C14 C16 119.8(3) . . . . ?
C6 C5 C10 C9 -1.7(3) . . . . ?
C6 C5 C10 C14 177.8(2) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C7 C6 C11 C12 -69.1(3) . . . . ?
C7 C6 C11 C13 55.4(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C5 1.0(4) . . . . ?
C8 C9 C10 C14 -178.5(2) . . . . ?
C9 C10 C14 C15 63.6(3) . . . . ?
C9 C10 C14 C16 -60.7(3) . . . . ?
C10 C5 C6 C7 1.8(3) . . . . ?
C10 C5 C6 C11 -179.0(2) . . . . ?
C11 C6 C7 C8 179.6(2) . . . . ?
C17 N2 C1 Cu1 3.6(2) . . . . ?
C17 N2 C1 N1 179.82(16) . . . . ?
C17 N2 C4 C3 152.63(17) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C23 C24 -116.5(2) . . . . ?
C17 C18 C23 C25 119.3(2) . . . . ?
C17 C22 C26 C27 -113.4(2) . . . . ?
C17 C22 C26 C28 122.5(2) . . . . ?
C18 C17 C22 C21 2.5(3) . . . . ?
C18 C17 C22 C26 -178.44(18) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C19 C18 C23 C24 63.5(3) . . . . ?
C19 C18 C23 C25 -60.7(3) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C20 C21 C22 C26 -179.87(19) . . . . ?
C21 C22 C26 C27 65.7(3) . . . . ?
C21 C22 C26 C28 -58.4(3) . . . . ?
C22 C17 C18 C19 -2.2(3) . . . . ?
C22 C17 C18 C23 177.82(18) . . . . ?
C23 C18 C19 C20 -179.74(19) . . . . ?
C29 C30 C31 C32 -177.1(2) . . . . ?

