# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 
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data_ipr-cu-amido
_database_code_depnum_ccdc_archive 'CCDC 1952495'
loop_
_audit_author_name
_audit_author_address
'Matthew Elsby'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-10-18 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H52 Cu N3 S2'
_chemical_formula_sum            'C42 H52 Cu N3 S2'
_chemical_formula_weight         726.52
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.471(8)
_cell_length_b                   13.794(9)
_cell_length_c                   13.094(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.562(16)
_cell_angle_gamma                90
_cell_volume                     2015(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.082
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      200.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                8728
_reflns_number_total             9542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.463(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.050
_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)+(0.0405P)²+0.0707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.537(9)
 0.463(9)
2. 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
3. Restrained distances
 C40-C42B \\sim C40-C42A
 with sigma of 0.02
 C40-C41B \\sim C40-C41A
 with sigma of 0.02
 C42A-C40 \\sim C40-C41A
 with sigma of 0.02
 C41B-C40 \\sim C40-C42B
 with sigma of 0.02
4. Rigid body (RIGU) restrains
 C36, C41A, C41B, C40, C42A, C42B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H40A)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=Sof(C42A)=Sof(H42D)=
 Sof(H42E)=Sof(H42F)=1-FVAR(1)
 Sof(H40)=Sof(C42B)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41B)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C37(H37), C40(H40), C40(H40A), C28(H28)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
6.c Aromatic/amide H refined with riding coordinates:
 C35(H35), C3(H3), C18(H18), C17(H17), C33(H33), C34(H34), C10(H10), C21(H21),
 C23(H23), C22(H22), C11(H11), C4(H4), C6(H6), C5(H5), C13(H13), C12(H12)
6.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C1(H1A,H1B,
 H1C), C26(H26A,H26B,H26C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C38(H38A,
 H38B,H38C), C42B(H42A,H42B,H42C), C41B(H41A,H41B,H41C), C41A(H41D,H41E,H41F),
 C42A(H42D,H42E,H42F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.65323(2) 0.46619(2) 0.25883(2) 0.03246(8) Uani 1 1 d . . . . .
S1 S 0.49017(6) 0.41896(5) 0.07040(6) 0.04322(16) Uani 1 1 d . . . . .
S2 S 0.61831(8) 0.67847(6) 0.61664(7) 0.0590(2) Uani 1 1 d . . . . .
N3 N 0.89553(17) 0.44353(13) 0.25935(16) 0.0272(4) Uani 1 1 d . . . . .
N2 N 0.89191(17) 0.39440(14) 0.41393(16) 0.0275(4) Uani 1 1 d . . . . .
N1 N 0.52538(18) 0.52236(15) 0.28671(18) 0.0338(4) Uani 1 1 d . . . . .
C20 C 0.8490(2) 0.57950(18) 0.1218(2) 0.0341(5) Uani 1 1 d . . . . .
C31 C 0.8448(2) 0.37443(17) 0.49621(19) 0.0286(5) Uani 1 1 d . . . . .
C19 C 0.85774(19) 0.47797(19) 0.14322(18) 0.0300(5) Uani 1 1 d . . . . .
C36 C 0.8666(2) 0.44365(17) 0.5830(2) 0.0333(5) Uani 1 1 d . U . . .
C32 C 0.7746(2) 0.29011(18) 0.4807(2) 0.0353(5) Uani 1 1 d . . . . .
C35 C 0.8065(3) 0.4288(2) 0.6511(2) 0.0428(6) Uani 1 1 d . . . . .
H35 H 0.818096 0.473574 0.710207 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8189(2) 0.43404(16) 0.30900(19) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.37377(19) 0.4609(2) 0.1056(2) 0.0352(5) Uani 1 1 d . . . . .
C8 C 0.5528(2) 0.57306(19) 0.3941(2) 0.0374(6) Uani 1 1 d . . . . .
H8A H 0.631464 0.550014 0.452701 0.045 Uiso 1 1 calc R . . . .
H8B H 0.491847 0.554598 0.419542 0.045 Uiso 1 1 calc R . . . .
C3 C 0.2536(2) 0.4415(2) 0.0292(3) 0.0476(7) Uani 1 1 d . . . . .
H3 H 0.235963 0.406110 -0.038736 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5566(2) 0.68551(19) 0.3887(2) 0.0375(5) Uani 1 1 d . . . . .
C18 C 1.0120(2) 0.41120(18) 0.3318(2) 0.0320(5) Uani 1 1 d . . . . .
H18 H 1.079197 0.411102 0.315912 0.038 Uiso 1 1 calc R . . . .
C17 C 1.0095(2) 0.38032(17) 0.4286(2) 0.0318(5) Uani 1 1 d . . . . .
H17 H 1.074654 0.354126 0.494049 0.038 Uiso 1 1 calc R . . . .
C7 C 0.4069(2) 0.51168(17) 0.2112(2) 0.0335(5) Uani 1 1 d . . . . .
C33 C 0.7157(3) 0.2799(2) 0.5506(3) 0.0454(6) Uani 1 1 d . . . . .
H33 H 0.665817 0.225209 0.541313 0.054 Uiso 1 1 calc R . . . .
C25 C 0.8800(3) 0.65588(18) 0.2169(2) 0.0412(6) Uani 1 1 d . . . . .
H25 H 0.917679 0.621358 0.291978 0.049 Uiso 1 1 calc R . . . .
C24 C 0.8318(2) 0.40685(19) 0.0569(2) 0.0363(5) Uani 1 1 d . . . . .
C34 C 0.7304(3) 0.3496(2) 0.6332(2) 0.0464(7) Uani 1 1 d . . . . .
H34 H 0.688052 0.343035 0.677808 0.056 Uiso 1 1 calc R . . . .
C10 C 0.5302(3) 0.7341(2) 0.2867(3) 0.0465(7) Uani 1 1 d . . . . .
H10 H 0.507471 0.697450 0.218701 0.056 Uiso 1 1 calc R . . . .
C37 C 0.7654(3) 0.2091(2) 0.3969(3) 0.0459(7) Uani 1 1 d . . . . .
H37 H 0.825447 0.223067 0.367726 0.055 Uiso 1 1 calc R . . . .
C21 C 0.8114(3) 0.6097(2) 0.0088(3) 0.0476(7) Uani 1 1 d . . . . .
H21 H 0.804696 0.676885 -0.008883 0.057 Uiso 1 1 calc R . . . .
C40 C 0.9523(3) 0.5304(2) 0.6035(2) 0.0410(6) Uani 1 1 d D U . . .
H40 H 1.015003 0.510840 0.579767 0.049 Uiso 0.55(2) 1 calc R . P A 1
H40A H 0.981754 0.527197 0.544061 0.049 Uiso 0.45(2) 1 calc R . P A 2
C14 C 0.5896(2) 0.7427(2) 0.4885(3) 0.0445(6) Uani 1 1 d . . . . .
C23 C 0.7942(3) 0.4420(2) -0.0544(2) 0.0495(7) Uani 1 1 d . . . . .
H23 H 0.775387 0.397298 -0.115159 0.059 Uiso 1 1 calc R . . . .
C28 C 0.8456(3) 0.2963(2) 0.0815(3) 0.0432(6) Uani 1 1 d . . . . .
H28 H 0.870161 0.286931 0.164777 0.052 Uiso 1 1 calc R . . . .
C22 C 0.7838(3) 0.5413(3) -0.0778(2) 0.0543(8) Uani 1 1 d . . . . .
H22 H 0.757408 0.562615 -0.154279 0.065 Uiso 1 1 calc R . . . .
C11 C 0.5363(3) 0.8359(3) 0.2815(4) 0.0618(9) Uani 1 1 d . . . . .
H11 H 0.517851 0.866777 0.210737 0.074 Uiso 1 1 calc R . . . .
C39 C 0.7967(3) 0.1093(2) 0.4573(4) 0.0636(9) Uani 1 1 d . . . . .
H39A H 0.877571 0.111676 0.520931 0.095 Uiso 1 1 calc GR . . . .
H39B H 0.793698 0.059464 0.402709 0.095 Uiso 1 1 calc GR . . . .
H39C H 0.738813 0.093598 0.486375 0.095 Uiso 1 1 calc GR . . . .
C4 C 0.1598(2) 0.4732(3) 0.0514(3) 0.0564(8) Uani 1 1 d . . . . .
H4 H 0.078796 0.458706 0.000392 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3063(3) 0.5470(2) 0.2281(3) 0.0432(6) Uani 1 1 d . . . . .
H6 H 0.321288 0.584976 0.293707 0.052 Uiso 1 1 calc R . . . .
C5 C 0.1882(3) 0.5265(2) 0.1502(3) 0.0550(8) Uani 1 1 d . . . . .
H5 H 0.124961 0.549807 0.165219 0.066 Uiso 1 1 calc R . . . .
C13 C 0.5967(3) 0.8454(2) 0.4831(3) 0.0634(9) Uani 1 1 d . . . . .
H13 H 0.620246 0.882960 0.550515 0.076 Uiso 1 1 calc R . . . .
C27 C 0.9714(3) 0.7316(3) 0.2158(3) 0.0612(9) Uani 1 1 d . . . . .
H27A H 1.044067 0.698374 0.223474 0.092 Uiso 1 1 calc GR . . . .
H27B H 0.991881 0.776846 0.279525 0.092 Uiso 1 1 calc GR . . . .
H27C H 0.935931 0.767526 0.143588 0.092 Uiso 1 1 calc GR . . . .
C12 C 0.5692(3) 0.8913(2) 0.3794(4) 0.0717(11) Uani 1 1 d . . . . .
H12 H 0.573018 0.959936 0.375889 0.086 Uiso 1 1 calc R . . . .
C30 C 0.9451(4) 0.2536(3) 0.0559(4) 0.0736(11) Uani 1 1 d . . . . .
H30A H 0.926547 0.266537 -0.023822 0.110 Uiso 1 1 calc GR . . . .
H30B H 0.949969 0.183398 0.069028 0.110 Uiso 1 1 calc GR . . . .
H30C H 1.021981 0.283547 0.106299 0.110 Uiso 1 1 calc GR . . . .
C1 C 0.5007(4) 0.5214(3) -0.0138(3) 0.0658(9) Uani 1 1 d . . . . .
H1A H 0.512131 0.581501 0.029764 0.099 Uiso 1 1 calc GR . . . .
H1B H 0.426686 0.525824 -0.085357 0.099 Uiso 1 1 calc GR . . . .
H1C H 0.568899 0.511600 -0.030772 0.099 Uiso 1 1 calc GR . . . .
C26 C 0.7658(3) 0.7069(3) 0.2076(3) 0.0635(9) Uani 1 1 d . . . . .
H26A H 0.727691 0.742108 0.135017 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.787298 0.752629 0.271015 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.709965 0.658415 0.210749 0.095 Uiso 1 1 calc GR . . . .
C15 C 0.6470(4) 0.7763(3) 0.7196(4) 0.0875(14) Uani 1 1 d . . . . .
H15A H 0.579265 0.821514 0.690467 0.131 Uiso 1 1 calc GR . . . .
H15B H 0.720278 0.810701 0.731103 0.131 Uiso 1 1 calc GR . . . .
H15C H 0.656823 0.749054 0.792383 0.131 Uiso 1 1 calc GR . . . .
C29 C 0.7266(3) 0.2410(3) 0.0144(4) 0.0707(10) Uani 1 1 d . . . . .
H29A H 0.664175 0.269228 0.031249 0.106 Uiso 1 1 calc GR . . . .
H29B H 0.737692 0.172596 0.037009 0.106 Uiso 1 1 calc GR . . . .
H29C H 0.702550 0.246125 -0.067628 0.106 Uiso 1 1 calc GR . . . .
C38 C 0.6417(4) 0.2037(3) 0.2940(3) 0.0748(11) Uani 1 1 d . . . . .
H38A H 0.582298 0.182664 0.319204 0.112 Uiso 1 1 calc GR . . . .
H38B H 0.643936 0.157198 0.238403 0.112 Uiso 1 1 calc GR . . . .
H38C H 0.619529 0.267833 0.258369 0.112 Uiso 1 1 calc GR . . . .
C42B C 0.8817(7) 0.6186(6) 0.5284(11) 0.054(2) Uani 0.55(2) 1 d D U P A 1
H42A H 0.829594 0.596183 0.450722 0.082 Uiso 0.55(2) 1 calc GR . P A 1
H42B H 0.938466 0.666561 0.526054 0.082 Uiso 0.55(2) 1 calc GR . P A 1
H42C H 0.832692 0.648164 0.561272 0.082 Uiso 0.55(2) 1 calc GR . P A 1
C41B C 1.0143(16) 0.5607(12) 0.7275(7) 0.086(4) Uani 0.55(2) 1 d D U P A 1
H41A H 0.954582 0.584034 0.751169 0.129 Uiso 0.55(2) 1 calc GR . P A 1
H41B H 1.071635 0.612683 0.737120 0.129 Uiso 0.55(2) 1 calc GR . P A 1
H41C H 1.056980 0.505035 0.774717 0.129 Uiso 0.55(2) 1 calc GR . P A 1
C41A C 1.0658(12) 0.5206(12) 0.7242(10) 0.068(4) Uani 0.45(2) 1 d D U P A 2
H41D H 1.039374 0.515736 0.784153 0.102 Uiso 0.45(2) 1 calc GR . P A 2
H41E H 1.117165 0.577710 0.738015 0.102 Uiso 0.45(2) 1 calc GR . P A 2
H41F H 1.110975 0.462219 0.724990 0.102 Uiso 0.45(2) 1 calc GR . P A 2
C42A C 0.8979(12) 0.6300(7) 0.596(2) 0.078(5) Uani 0.45(2) 1 d D U P A 2
H42D H 0.839473 0.642712 0.516446 0.117 Uiso 0.45(2) 1 calc GR . P A 2
H42E H 0.961303 0.679076 0.620277 0.117 Uiso 0.45(2) 1 calc GR . P A 2
H42F H 0.857630 0.632551 0.644938 0.117 Uiso 0.45(2) 1 calc GR . 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 S1 2.4820(14) . ?
Cu1 N1 1.948(2) . ?
Cu1 C16 1.919(3) . ?
S1 C2 1.803(3) . ?
S1 C1 1.832(4) . ?
S2 C14 1.787(3) . ?
S2 C15 1.826(4) . ?
N3 C19 1.456(3) . ?
N3 C16 1.382(3) . ?
N3 C18 1.406(3) . ?
N2 C31 1.465(3) . ?
N2 C16 1.377(3) . ?
N2 C17 1.404(3) . ?
N1 C8 1.467(3) . ?
N1 C7 1.369(3) . ?
C20 C19 1.423(4) . ?
C20 C25 1.543(4) . ?
C20 C21 1.401(4) . ?
C31 C36 1.415(3) . ?
C31 C32 1.415(3) . ?
C19 C24 1.420(3) . ?
C36 C35 1.413(4) . ?
C36 C40 1.546(4) . ?
C32 C33 1.413(4) . ?
C32 C37 1.533(4) . ?
C35 C34 1.397(4) . ?
C2 C3 1.406(4) . ?
C2 C7 1.437(4) . ?
C8 C9 1.554(4) . ?
C3 C4 1.396(5) . ?
C9 C10 1.397(4) . ?
C9 C14 1.421(4) . ?
C18 C17 1.351(3) . ?
C7 C6 1.452(4) . ?
C33 C34 1.397(4) . ?
C25 C27 1.551(4) . ?
C25 C26 1.544(5) . ?
C24 C23 1.403(4) . ?
C24 C28 1.552(4) . ?
C10 C11 1.410(5) . ?
C37 C39 1.548(5) . ?
C37 C38 1.531(5) . ?
C21 C22 1.395(4) . ?
C40 C42B 1.564(8) . ?
C40 C41B 1.512(8) . ?
C40 C41A 1.587(10) . ?
C40 C42A 1.514(10) . ?
C14 C13 1.423(5) . ?
C23 C22 1.396(5) . ?
C28 C30 1.539(4) . ?
C28 C29 1.546(5) . ?
C11 C12 1.387(6) . ?
C4 C5 1.389(5) . ?
C6 C5 1.396(4) . ?
C13 C12 1.394(6) . ?

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 Cu1 S1 85.14(8) . . ?
C16 Cu1 S1 123.90(7) . . ?
C16 Cu1 N1 150.89(9) . . ?
C2 S1 Cu1 93.28(9) . . ?
C2 S1 C1 100.88(15) . . ?
C1 S1 Cu1 98.54(14) . . ?
C14 S2 C15 102.6(2) . . ?
C16 N3 C19 123.60(18) . . ?
C16 N3 C18 112.05(19) . . ?
C18 N3 C19 124.27(18) . . ?
C16 N2 C31 120.30(19) . . ?
C16 N2 C17 112.08(19) . . ?
C17 N2 C31 127.60(19) . . ?
C8 N1 Cu1 120.65(16) . . ?
C7 N1 Cu1 122.07(17) . . ?
C7 N1 C8 117.2(2) . . ?
C19 C20 C25 122.9(2) . . ?
C21 C20 C19 117.4(2) . . ?
C21 C20 C25 119.6(2) . . ?
C36 C31 N2 117.9(2) . . ?
C36 C31 C32 123.6(2) . . ?
C32 C31 N2 118.4(2) . . ?
C20 C19 N3 119.2(2) . . ?
C24 C19 N3 117.2(2) . . ?
C24 C19 C20 123.6(2) . . ?
C31 C36 C40 122.1(2) . . ?
C35 C36 C31 116.3(2) . . ?
C35 C36 C40 121.5(2) . . ?
C31 C32 C37 123.0(2) . . ?
C33 C32 C31 117.2(2) . . ?
C33 C32 C37 119.8(2) . . ?
C34 C35 C36 121.4(2) . . ?
N3 C16 Cu1 133.03(17) . . ?
N2 C16 Cu1 124.31(16) . . ?
N2 C16 N3 102.64(19) . . ?
C3 C2 S1 118.7(2) . . ?
C3 C2 C7 122.3(2) . . ?
C7 C2 S1 118.97(17) . . ?
N1 C8 C9 115.6(2) . . ?
C4 C3 C2 121.2(3) . . ?
C10 C9 C8 121.5(2) . . ?
C10 C9 C14 117.4(3) . . ?
C14 C9 C8 121.0(2) . . ?
C17 C18 N3 106.4(2) . . ?
C18 C17 N2 106.8(2) . . ?
N1 C7 C2 120.0(2) . . ?
N1 C7 C6 125.5(3) . . ?
C2 C7 C6 114.5(2) . . ?
C34 C33 C32 120.5(3) . . ?
C20 C25 C27 111.8(2) . . ?
C20 C25 C26 111.0(2) . . ?
C26 C25 C27 110.3(3) . . ?
C19 C24 C28 123.3(2) . . ?
C23 C24 C19 116.0(2) . . ?
C23 C24 C28 120.7(2) . . ?
C35 C34 C33 120.8(2) . . ?
C9 C10 C11 121.9(3) . . ?
C32 C37 C39 111.2(3) . . ?
C38 C37 C32 112.9(3) . . ?
C38 C37 C39 109.3(3) . . ?
C22 C21 C20 120.1(3) . . ?
C36 C40 C42B 110.0(4) . . ?
C36 C40 C41A 110.3(5) . . ?
C41B C40 C36 112.5(4) . . ?
C41B C40 C42B 109.6(6) . . ?
C42A C40 C36 115.9(5) . . ?
C42A C40 C41A 108.6(7) . . ?
C9 C14 S2 116.2(2) . . ?
C9 C14 C13 120.4(3) . . ?
C13 C14 S2 123.4(3) . . ?
C22 C23 C24 121.5(3) . . ?
C30 C28 C24 110.9(3) . . ?
C30 C28 C29 110.4(3) . . ?
C29 C28 C24 112.2(3) . . ?
C21 C22 C23 121.3(3) . . ?
C12 C11 C10 120.3(3) . . ?
C5 C4 C3 118.1(3) . . ?
C5 C6 C7 121.4(3) . . ?
C4 C5 C6 122.3(3) . . ?
C12 C13 C14 120.5(3) . . ?
C11 C12 C13 119.5(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.537(9)
2 0.463(9)

####################################################################### 
# 
# 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_me_k0458_0m
_database_code_depnum_ccdc_archive 'CCDC 1952496'
loop_
_audit_author_name
_audit_author_address
'Matthew Elsby'
;University of Ottawa
Canada
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-10-18 downloaded from the CCDC.
;
_audit_creation_date             2019-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        C41H48CuN3S2
_chemical_formula_moiety         'C41 H48 Cu N3 S2'
_chemical_formula_sum            'C41 H48 Cu N3 S2'
_chemical_formula_weight         710.48
_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'
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'
S S 0.1246 0.1234 '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                   12.955(3)
_cell_length_b                   15.654(3)
_cell_length_c                   19.260(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.175(13)
_cell_angle_gamma                90
_cell_volume                     3889.8(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7969
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.776
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0520 before and 0.0436 after correction. The Ratio of minimum to maximum transmission is 0.9058. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.179
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.649
_diffrn_reflns_theta_min         1.679
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5413
_reflns_number_total             8089
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.011
_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)+(0.0539P)²+1.0339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C39(H39), C24(H24), C36(H36), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C7(H7), C5(H5), C12(H12), C20(H20), C2(H2), C9(H9),
 C34(H34), C32(H32), C10(H10), C11(H11), C22(H22), C4(H4), C33(H33), C3(H3),
 C21(H21)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C38(H38A,H38B,H38C), C25(H25A,H25B,
 H25C), C41(H41A,H41B,H41C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C26(H26A,
 H26B,H26C), C14(H14A,H14B,H14C)
;
_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 0.36946(2) 0.39902(2) 0.67750(2) 0.05482(11) Uani 1 1 d . . . . .
S1 S 0.32204(6) 0.27831(4) 0.62794(4) 0.06629(19) Uani 1 1 d . . . . .
S2 S 0.75073(7) 0.38260(7) 0.84831(6) 0.1054(3) Uani 1 1 d . . . . .
N2 N 0.25813(14) 0.52896(13) 0.75136(9) 0.0498(5) Uani 1 1 d . . . . .
N3 N 0.34257(14) 0.58481(12) 0.67299(10) 0.0490(5) Uani 1 1 d . . . . .
N1 N 0.51720(16) 0.34123(14) 0.70154(12) 0.0663(6) Uani 1 1 d . . . . .
C18 C 0.21387(19) 0.46868(16) 0.79723(12) 0.0555(6) Uani 1 1 d . . . . .
C30 C 0.40521(19) 0.59717(15) 0.61534(13) 0.0545(6) Uani 1 1 d . . . . .
C15 C 0.32262(16) 0.50846(15) 0.70149(11) 0.0467(5) Uani 1 1 d . . . . .
C17 C 0.2398(2) 0.61516(16) 0.75328(13) 0.0587(6) Uani 1 1 d . . . . .
H17 H 0.198777 0.643593 0.783060 0.070 Uiso 1 1 calc R . . . .
C16 C 0.29210(19) 0.65010(16) 0.70442(14) 0.0590(6) Uani 1 1 d . . . . .
H16 H 0.294369 0.707855 0.693353 0.071 Uiso 1 1 calc R . . . .
C19 C 0.1179(2) 0.43318(18) 0.77708(14) 0.0636(7) Uani 1 1 d . . . . .
C1 C 0.4422(2) 0.22776(17) 0.63055(13) 0.0673(7) Uani 1 1 d . . . . .
C35 C 0.5132(2) 0.59839(16) 0.62832(16) 0.0670(7) Uani 1 1 d . . . . .
C6 C 0.5280(2) 0.26099(17) 0.66899(14) 0.0662(7) Uani 1 1 d . . . . .
C39 C 0.5662(2) 0.58687(19) 0.70029(18) 0.0774(8) Uani 1 1 d . . . . .
H39 H 0.523266 0.548401 0.725722 0.093 Uiso 1 1 calc R . . . .
C31 C 0.3546(2) 0.60904(17) 0.54986(14) 0.0660(7) Uani 1 1 d . . . . .
C23 C 0.2681(2) 0.4517(2) 0.86088(14) 0.0715(8) Uani 1 1 d . . . . .
C24 C 0.0588(2) 0.4526(2) 0.70855(15) 0.0757(8) Uani 1 1 d . . . . .
H24 H 0.095695 0.498554 0.686609 0.091 Uiso 1 1 calc R . . . .
C7 C 0.5507(2) 0.35285(18) 0.76510(15) 0.0677(7) Uani 1 1 d . . . . .
H7 H 0.558031 0.409585 0.779018 0.081 Uiso 1 1 calc R . . . .
C8 C 0.5794(2) 0.28911(17) 0.81949(14) 0.0622(6) Uani 1 1 d . . . . .
C13 C 0.6645(2) 0.30143(18) 0.86714(14) 0.0672(7) Uani 1 1 d . . . . .
C36 C 0.2381(2) 0.60637(19) 0.53691(15) 0.0746(8) Uani 1 1 d . . . . .
H36 H 0.210170 0.614131 0.582112 0.090 Uiso 1 1 calc R . . . .
C27 C 0.3717(2) 0.4920(2) 0.88120(16) 0.0922(10) Uani 1 1 d . . . . .
H27 H 0.402985 0.505860 0.838130 0.111 Uiso 1 1 calc R . . . .
C5 C 0.6251(3) 0.2222(2) 0.67010(18) 0.0951(11) Uani 1 1 d . . . . .
H5 H 0.681978 0.245672 0.696208 0.114 Uiso 1 1 calc R . . . .
C12 C 0.6778(2) 0.2499(2) 0.92516(17) 0.0821(9) Uani 1 1 d . . . . .
H12 H 0.733853 0.258752 0.958021 0.099 Uiso 1 1 calc R . . . .
C20 C 0.0761(3) 0.3776(2) 0.82367(18) 0.0861(9) Uani 1 1 d . . . . .
H20 H 0.012453 0.351727 0.811413 0.103 Uiso 1 1 calc R . . . .
C2 C 0.4557(4) 0.1523(2) 0.59497(17) 0.1063(12) Uani 1 1 d . . . . .
H2 H 0.398870 0.126505 0.570488 0.128 Uiso 1 1 calc R . . . .
C9 C 0.5125(2) 0.2228(2) 0.82934(18) 0.0811(8) Uani 1 1 d . . . . .
H9 H 0.456508 0.212826 0.796643 0.097 Uiso 1 1 calc R . . . .
C34 C 0.5696(3) 0.6124(2) 0.5710(2) 0.0929(11) Uani 1 1 d . . . . .
H34 H 0.641616 0.613997 0.577446 0.112 Uiso 1 1 calc R . . . .
C32 C 0.4163(3) 0.6224(2) 0.49577(18) 0.0925(10) Uani 1 1 d . . . . .
H32 H 0.384681 0.630873 0.450997 0.111 Uiso 1 1 calc R . . . .
C10 C 0.5276(3) 0.1718(2) 0.8866(2) 0.0999(11) Uani 1 1 d . . . . .
H10 H 0.482149 0.127040 0.892833 0.120 Uiso 1 1 calc R . . . .
C11 C 0.6091(3) 0.1861(2) 0.9346(2) 0.0980(11) Uani 1 1 d . . . . .
H11 H 0.617967 0.152058 0.974276 0.118 Uiso 1 1 calc R . . . .
C22 C 0.2209(3) 0.3968(2) 0.90523(17) 0.0937(11) Uani 1 1 d . . . . .
H22 H 0.254748 0.384670 0.948774 0.112 Uiso 1 1 calc R . . . .
C40 C 0.6738(2) 0.5468(3) 0.7008(2) 0.1103(13) Uani 1 1 d . . . . .
H40A H 0.668713 0.493205 0.676544 0.166 Uiso 1 1 calc GR . . . .
H40B H 0.701685 0.537585 0.748087 0.166 Uiso 1 1 calc GR . . . .
H40C H 0.718551 0.584524 0.678104 0.166 Uiso 1 1 calc GR . . . .
C28 C 0.4460(3) 0.4320(3) 0.92377(19) 0.1197(15) Uani 1 1 d . . . . .
H28A H 0.425447 0.427375 0.970285 0.180 Uiso 1 1 calc GR . . . .
H28B H 0.515103 0.454454 0.925388 0.180 Uiso 1 1 calc GR . . . .
H28C H 0.443944 0.376614 0.902346 0.180 Uiso 1 1 calc GR . . . .
C4 C 0.6356(4) 0.1492(3) 0.6324(2) 0.1267(17) Uani 1 1 d . . . . .
H4 H 0.700089 0.123064 0.632122 0.152 Uiso 1 1 calc R . . . .
C33 C 0.5214(3) 0.6237(3) 0.5059(2) 0.1081(13) Uani 1 1 d . . . . .
H33 H 0.560496 0.632284 0.468350 0.130 Uiso 1 1 calc R . . . .
C38 C 0.2020(3) 0.5206(3) 0.5096(3) 0.1242(14) Uani 1 1 d . . . . .
H38A H 0.231620 0.509131 0.466610 0.186 Uiso 1 1 calc GR . . . .
H38B H 0.127778 0.520524 0.501549 0.186 Uiso 1 1 calc GR . . . .
H38C H 0.223514 0.477284 0.543096 0.186 Uiso 1 1 calc GR . . . .
C3 C 0.5515(5) 0.1150(3) 0.5953(2) 0.141(2) Uani 1 1 d . . . . .
H3 H 0.559055 0.065420 0.569582 0.169 Uiso 1 1 calc R . . . .
C21 C 0.1280(3) 0.3606(3) 0.8873(2) 0.1037(12) Uani 1 1 d . . . . .
H21 H 0.098897 0.324034 0.918207 0.124 Uiso 1 1 calc R . . . .
C25 C -0.0506(3) 0.4842(3) 0.7165(2) 0.1147(13) Uani 1 1 d . . . . .
H25A H -0.090077 0.439333 0.735408 0.172 Uiso 1 1 calc GR . . . .
H25B H -0.082980 0.500836 0.671778 0.172 Uiso 1 1 calc GR . . . .
H25C H -0.047642 0.532451 0.747437 0.172 Uiso 1 1 calc GR . . . .
C41 C 0.5746(3) 0.6707(3) 0.7394(3) 0.1333(16) Uani 1 1 d . . . . .
H41A H 0.618304 0.709135 0.716512 0.200 Uiso 1 1 calc GR . . . .
H41B H 0.603954 0.660852 0.786300 0.200 Uiso 1 1 calc GR . . . .
H41C H 0.506911 0.695450 0.740306 0.200 Uiso 1 1 calc GR . . . .
C29 C 0.3616(3) 0.5751(3) 0.9212(2) 0.1323(17) Uani 1 1 d . . . . .
H29A H 0.314617 0.612695 0.894679 0.199 Uiso 1 1 calc GR . . . .
H29B H 0.428314 0.601837 0.928899 0.199 Uiso 1 1 calc GR . . . .
H29C H 0.335449 0.563089 0.965259 0.199 Uiso 1 1 calc GR . . . .
C37 C 0.1939(3) 0.6763(3) 0.4899(2) 0.1234(14) Uani 1 1 d . . . . .
H37A H 0.216453 0.730723 0.508655 0.185 Uiso 1 1 calc GR . . . .
H37B H 0.119590 0.673630 0.486599 0.185 Uiso 1 1 calc GR . . . .
H37C H 0.217402 0.669399 0.444365 0.185 Uiso 1 1 calc GR . . . .
C26 C 0.0570(3) 0.3758(3) 0.6604(2) 0.1262(15) Uani 1 1 d . . . . .
H26A H 0.126290 0.354808 0.658333 0.189 Uiso 1 1 calc GR . . . .
H26B H 0.028832 0.392277 0.614532 0.189 Uiso 1 1 calc GR . . . .
H26C H 0.014737 0.331739 0.677825 0.189 Uiso 1 1 calc GR . . . .
C14 C 0.8431(3) 0.3835(3) 0.9206(2) 0.1281(16) Uani 1 1 d . . . . .
H14A H 0.899068 0.420852 0.911555 0.192 Uiso 1 1 calc GR . . . .
H14B H 0.869293 0.326711 0.929065 0.192 Uiso 1 1 calc GR . . . .
H14C H 0.811460 0.403359 0.960819 0.192 Uiso 1 1 calc GR . . . .


_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 S1 2.1802(8) . ?
Cu1 N1 2.130(2) . ?
Cu1 C15 1.889(2) . ?
S1 C1 1.743(3) . ?
S2 C13 1.751(3) . ?
S2 C14 1.752(4) . ?
N2 C18 1.446(3) . ?
N2 C15 1.367(3) . ?
N2 C17 1.371(3) . ?
N3 C30 1.446(3) . ?
N3 C15 1.350(3) . ?
N3 C16 1.382(3) . ?
N1 C6 1.416(3) . ?
N1 C7 1.275(3) . ?
C18 C19 1.385(4) . ?
C18 C23 1.383(3) . ?
C30 C35 1.399(4) . ?
C30 C31 1.381(4) . ?
C17 C16 1.326(4) . ?
C19 C24 1.496(4) . ?
C19 C20 1.394(4) . ?
C1 C6 1.380(4) . ?
C1 C2 1.384(4) . ?
C35 C39 1.501(4) . ?
C35 C34 1.394(4) . ?
C6 C5 1.395(4) . ?
C39 C40 1.528(4) . ?
C39 C41 1.513(5) . ?
C31 C36 1.508(4) . ?
C31 C32 1.385(4) . ?
C23 C27 1.503(5) . ?
C23 C22 1.391(4) . ?
C24 C25 1.522(4) . ?
C24 C26 1.517(5) . ?
C7 C8 1.470(4) . ?
C8 C13 1.383(4) . ?
C8 C9 1.375(4) . ?
C13 C12 1.376(4) . ?
C36 C38 1.501(4) . ?
C36 C37 1.501(4) . ?
C27 C28 1.529(4) . ?
C27 C29 1.523(5) . ?
C5 C4 1.368(5) . ?
C12 C11 1.361(5) . ?
C20 C21 1.369(5) . ?
C2 C3 1.372(6) . ?
C9 C10 1.362(5) . ?
C34 C33 1.361(5) . ?
C32 C33 1.358(5) . ?
C10 C11 1.357(5) . ?
C22 C21 1.348(5) . ?
C4 C3 1.358(7) . ?

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 Cu1 S1 86.51(6) . . ?
C15 Cu1 S1 144.02(7) . . ?
C15 Cu1 N1 129.38(9) . . ?
C1 S1 Cu1 99.51(10) . . ?
C13 S2 C14 104.09(18) . . ?
C15 N2 C18 125.26(19) . . ?
C15 N2 C17 111.6(2) . . ?
C17 N2 C18 123.1(2) . . ?
C15 N3 C30 124.88(19) . . ?
C15 N3 C16 111.2(2) . . ?
C16 N3 C30 123.9(2) . . ?
C6 N1 Cu1 113.79(17) . . ?
C7 N1 Cu1 111.69(18) . . ?
C7 N1 C6 120.9(2) . . ?
C19 C18 N2 119.1(2) . . ?
C23 C18 N2 118.0(2) . . ?
C23 C18 C19 122.9(3) . . ?
C35 C30 N3 119.1(2) . . ?
C31 C30 N3 117.8(2) . . ?
C31 C30 C35 123.1(2) . . ?
N2 C15 Cu1 127.95(17) . . ?
N3 C15 Cu1 128.77(16) . . ?
N3 C15 N2 103.27(19) . . ?
C16 C17 N2 106.6(2) . . ?
C17 C16 N3 107.3(2) . . ?
C18 C19 C24 122.7(2) . . ?
C18 C19 C20 117.5(3) . . ?
C20 C19 C24 119.8(3) . . ?
C6 C1 S1 121.2(2) . . ?
C6 C1 C2 117.1(3) . . ?
C2 C1 S1 121.7(3) . . ?
C30 C35 C39 122.0(2) . . ?
C34 C35 C30 116.6(3) . . ?
C34 C35 C39 121.4(3) . . ?
C1 C6 N1 117.7(2) . . ?
C1 C6 C5 121.7(3) . . ?
C5 C6 N1 120.3(3) . . ?
C35 C39 C40 113.3(3) . . ?
C35 C39 C41 111.2(3) . . ?
C41 C39 C40 109.1(3) . . ?
C30 C31 C36 122.2(2) . . ?
C30 C31 C32 116.7(3) . . ?
C32 C31 C36 121.1(3) . . ?
C18 C23 C27 121.3(3) . . ?
C18 C23 C22 116.6(3) . . ?
C22 C23 C27 122.1(3) . . ?
C19 C24 C25 112.6(3) . . ?
C19 C24 C26 110.9(3) . . ?
C26 C24 C25 110.9(3) . . ?
N1 C7 C8 129.0(3) . . ?
C13 C8 C7 120.9(2) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 C13 119.2(3) . . ?
C8 C13 S2 116.7(2) . . ?
C12 C13 S2 123.9(2) . . ?
C12 C13 C8 119.4(3) . . ?
C38 C36 C31 111.0(3) . . ?
C37 C36 C31 113.6(3) . . ?
C37 C36 C38 110.5(3) . . ?
C23 C27 C28 112.7(3) . . ?
C23 C27 C29 112.1(3) . . ?
C29 C27 C28 109.4(3) . . ?
C4 C5 C6 119.3(4) . . ?
C11 C12 C13 120.2(3) . . ?
C21 C20 C19 120.6(3) . . ?
C3 C2 C1 121.1(4) . . ?
C10 C9 C8 120.5(3) . . ?
C33 C34 C35 121.3(3) . . ?
C33 C32 C31 122.2(3) . . ?
C11 C10 C9 120.1(3) . . ?
C10 C11 C12 120.5(3) . . ?
C21 C22 C23 122.3(3) . . ?
C3 C4 C5 119.7(4) . . ?
C32 C33 C34 120.1(3) . . ?
C4 C3 C2 121.2(4) . . ?
C22 C21 C20 120.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
