# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1541281'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-24
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H36 Cu N5'
_chemical_formula_moiety         'C27 H36 Cu N5'
_chemical_formula_weight         494.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.7028(10)
_cell_length_b                   19.841(2)
_cell_length_c                   12.7079(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.549(3)
_cell_angle_gamma                90.0000
_cell_volume                     2690.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7370
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048.00
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_T_max  0.967

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            32825
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         1.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4929
_reflns_number_gt                4379
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0692
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4929
_refine_ls_number_parameters     306
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0379P)²+0.6767P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.21644(2) 0.03021(2) 0.30296(2) 0.03319(8) Uani 1 1 d . . . . .
N2 N 0.21978(11) 0.16742(6) 0.39145(9) 0.0304(3) Uani 1 1 d . . . . .
N5 N 0.15353(11) 0.16325(6) 0.22878(9) 0.0306(3) Uani 1 1 d . . . . .
N30 N 0.24588(15) -0.06058(7) 0.28344(13) 0.0493(4) Uani 1 1 d . . . . .
N31 N 0.29637(13) -0.08402(7) 0.21155(12) 0.0426(3) Uani 1 1 d . . . . .
N32 N 0.34531(16) -0.11040(8) 0.14509(14) 0.0584(4) Uani 1 1 d . . . . .
C1 C 0.19320(12) 0.12335(7) 0.31128(10) 0.0290(3) Uani 1 1 d . . . . .
C3 C 0.19709(15) 0.23303(8) 0.35930(12) 0.0372(3) Uani 1 1 d . . . . .
H3 H 0.2090 0.2724 0.4014 0.045 Uiso 1 1 calc R U . . .
C4 C 0.15491(15) 0.23038(8) 0.25695(12) 0.0383(4) Uani 1 1 d . . . . .
H4 H 0.1308 0.2675 0.2127 0.046 Uiso 1 1 calc R U . . .
C6 C 0.27171(14) 0.14750(7) 0.49509(11) 0.0336(3) Uani 1 1 d . . . . .
C7 C 0.40012(16) 0.13589(9) 0.50971(12) 0.0436(4) Uani 1 1 d . . . . .
C8 C 0.44779(19) 0.11492(11) 0.60941(14) 0.0594(5) Uani 1 1 d . . . . .
H8 H 0.5349 0.1062 0.6222 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3701(2) 0.10672(12) 0.68956(14) 0.0651(6) Uani 1 1 d . . . . .
H9 H 0.4040 0.0919 0.7570 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2441(2) 0.11980(10) 0.67306(13) 0.0554(5) Uani 1 1 d . . . . .
H10 H 0.1922 0.1141 0.7297 0.066 Uiso 1 1 calc R U . . .
C11 C 0.19080(15) 0.14115(8) 0.57555(11) 0.0380(3) Uani 1 1 d . . . . .
C12 C 0.48718(16) 0.14452(11) 0.42204(14) 0.0547(5) Uani 1 1 d . . . . .
H12 H 0.4362 0.1616 0.3582 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5898(2) 0.19613(15) 0.45131(19) 0.0869(8) Uani 1 1 d . . . . .
H13A H 0.6439 0.1795 0.5116 0.104 Uiso 1 1 calc R U . . .
H13B H 0.5515 0.2389 0.4702 0.104 Uiso 1 1 calc R U . . .
H13C H 0.6400 0.2032 0.3910 0.104 Uiso 1 1 calc R U . . .
C14 C 0.5427(2) 0.07658(14) 0.3937(2) 0.0829(8) Uani 1 1 d . . . . .
H14A H 0.4749 0.0440 0.3783 0.099 Uiso 1 1 calc R U . . .
H14B H 0.5985 0.0603 0.4532 0.099 Uiso 1 1 calc R U . . .
H14C H 0.5903 0.0818 0.3315 0.099 Uiso 1 1 calc R U . . .
C15 C 0.05108(16) 0.15392(9) 0.55747(13) 0.0425(4) Uani 1 1 d . . . . .
H15 H 0.0375 0.1863 0.4974 0.051 Uiso 1 1 calc R U . . .
C16 C -0.00538(19) 0.18510(10) 0.65319(14) 0.0546(5) Uani 1 1 d . . . . .
H16A H 0.0413 0.2260 0.6749 0.065 Uiso 1 1 calc R U . . .
H16B H -0.0002 0.1527 0.7115 0.065 Uiso 1 1 calc R U . . .
H16C H -0.0934 0.1967 0.6344 0.065 Uiso 1 1 calc R U . . .
C17 C -0.0168(2) 0.08890(11) 0.52561(18) 0.0686(6) Uani 1 1 d . . . . .
H17A H -0.0047 0.0561 0.5831 0.082 Uiso 1 1 calc R U . . .
H17B H 0.0171 0.0706 0.4621 0.082 Uiso 1 1 calc R U . . .
H17C H -0.1064 0.0980 0.5110 0.082 Uiso 1 1 calc R U . . .
C18 C 0.10941(14) 0.13658(7) 0.12680(11) 0.0332(3) Uani 1 1 d . . . . .
C19 C 0.19559(15) 0.12345(8) 0.05297(11) 0.0382(3) Uani 1 1 d . . . . .
C20 C 0.14915(18) 0.09609(10) -0.04290(12) 0.0506(4) Uani 1 1 d . . . . .
H20 H 0.2056 0.0855 -0.0946 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0233(2) 0.08404(11) -0.06452(13) 0.0574(5) Uani 1 1 d . . . . .
H21 H -0.0062 0.0660 -0.1311 0.069 Uiso 1 1 calc R U . . .
C22 C -0.06026(18) 0.09792(10) 0.00966(13) 0.0540(5) Uani 1 1 d . . . . .
H22 H -0.1471 0.0895 -0.0065 0.065 Uiso 1 1 calc R U . . .
C23 C -0.01911(15) 0.12400(9) 0.10780(12) 0.0411(4) Uani 1 1 d . . . . .
C24 C 0.33542(16) 0.13610(9) 0.07380(13) 0.0435(4) Uani 1 1 d . . . . .
H24 H 0.3492 0.1606 0.1425 0.052 Uiso 1 1 calc R U . . .
C25 C 0.3853(2) 0.18039(10) -0.01215(15) 0.0584(5) Uani 1 1 d . . . . .
H25A H 0.3376 0.2226 -0.0178 0.070 Uiso 1 1 calc R U . . .
H25B H 0.3761 0.1565 -0.0799 0.070 Uiso 1 1 calc R U . . .
H25C H 0.4740 0.1904 0.0061 0.070 Uiso 1 1 calc R U . . .
C26 C 0.4081(2) 0.07022(11) 0.0837(2) 0.0723(6) Uani 1 1 d . . . . .
H26A H 0.3965 0.0453 0.0170 0.087 Uiso 1 1 calc R U . . .
H26B H 0.3771 0.0431 0.1406 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4973 0.0798 0.0998 0.087 Uiso 1 1 calc R U . . .
C27 C -0.11042(16) 0.13407(10) 0.19146(14) 0.0491(4) Uani 1 1 d . . . . .
H27 H -0.0648 0.1571 0.2531 0.059 Uiso 1 1 calc R U . . .
C28 C -0.2202(2) 0.17852(14) 0.1523(2) 0.0793(7) Uani 1 1 d . . . . .
H28A H -0.2653 0.1575 0.0906 0.095 Uiso 1 1 calc R U . . .
H28B H -0.1890 0.2228 0.1324 0.095 Uiso 1 1 calc R U . . .
H28C H -0.2771 0.1839 0.2084 0.095 Uiso 1 1 calc R U . . .
C29 C -0.1556(2) 0.06580(12) 0.22892(19) 0.0724(6) Uani 1 1 d . . . . .
H29A H -0.0831 0.0375 0.2506 0.087 Uiso 1 1 calc R U . . .
H29B H -0.2063 0.0437 0.1712 0.087 Uiso 1 1 calc R U . . .
H29C H -0.2064 0.0724 0.2890 0.087 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N30 1.8488(15) . ?
Cu1 C1 1.8688(15) . ?
N2 C1 1.3556(18) . ?
N2 C3 1.3802(19) . ?
N2 C6 1.4435(17) . ?
N5 C1 1.3549(17) . ?
N5 C4 1.3790(19) . ?
N5 C18 1.4441(18) . ?
N30 N31 1.192(2) . ?
N31 N32 1.154(2) . ?
C3 C4 1.344(2) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.391(2) . ?
C6 C11 1.397(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.518(2) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.516(2) . ?
C12 C13 1.526(3) . ?
C12 C14 1.527(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.519(3) . ?
C15 C16 1.531(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.391(2) . ?
C18 C23 1.400(2) . ?
C19 C20 1.389(2) . ?
C19 C24 1.520(2) . ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.513(2) . ?
C24 C26 1.521(3) . ?
C24 C25 1.531(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.522(3) . ?
C27 C29 1.527(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N30 Cu1 C1 174.85(6) . . ?
C1 N2 C3 111.38(12) . . ?
C1 N2 C6 123.48(12) . . ?
C3 N2 C6 125.06(12) . . ?
C1 N5 C4 111.55(12) . . ?
C1 N5 C18 122.71(12) . . ?
C4 N5 C18 125.66(12) . . ?
N31 N30 Cu1 125.13(13) . . ?
N32 N31 N30 175.87(17) . . ?
N5 C1 N2 103.81(12) . . ?
N5 C1 Cu1 124.68(10) . . ?
N2 C1 Cu1 131.26(10) . . ?
C4 C3 N2 106.70(13) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 106.56(13) . . ?
C3 C4 H4 126.7 . . ?
N5 C4 H4 126.7 . . ?
C7 C6 C11 123.40(14) . . ?
C7 C6 N2 118.16(13) . . ?
C11 C6 N2 118.44(13) . . ?
C6 C7 C8 117.25(16) . . ?
C6 C7 C12 122.74(14) . . ?
C8 C7 C12 120.00(16) . . ?
C9 C8 C7 120.71(17) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C10 C9 C8 120.59(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 121.53(17) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 116.48(15) . . ?
C10 C11 C15 121.11(15) . . ?
C6 C11 C15 122.36(13) . . ?
C7 C12 C13 111.64(15) . . ?
C7 C12 C14 110.26(18) . . ?
C13 C12 C14 111.32(19) . . ?
C7 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 110.08(15) . . ?
C11 C15 C16 113.20(14) . . ?
C17 C15 C16 110.15(15) . . ?
C11 C15 H15 107.7 . . ?
C17 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.03(14) . . ?
C19 C18 N5 119.13(13) . . ?
C23 C18 N5 117.84(13) . . ?
C20 C19 C18 117.02(15) . . ?
C20 C19 C24 119.75(14) . . ?
C18 C19 C24 123.22(13) . . ?
C21 C20 C19 121.35(16) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.51(16) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.78(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C18 117.28(15) . . ?
C22 C23 C27 120.23(16) . . ?
C18 C23 C27 122.39(14) . . ?
C19 C24 C26 111.24(15) . . ?
C19 C24 C25 111.39(15) . . ?
C26 C24 C25 110.33(16) . . ?
C19 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.82(15) . . ?
C23 C27 C29 109.87(16) . . ?
C28 C27 C29 111.16(17) . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C4 N5 C1 N2 -0.23(16) . . . . ?
C18 N5 C1 N2 -177.05(12) . . . . ?
C4 N5 C1 Cu1 -175.15(11) . . . . ?
C18 N5 C1 Cu1 8.03(19) . . . . ?
C3 N2 C1 N5 0.00(15) . . . . ?
C6 N2 C1 N5 -176.83(12) . . . . ?
C3 N2 C1 Cu1 174.44(11) . . . . ?
C6 N2 C1 Cu1 -2.4(2) . . . . ?
C1 N2 C3 C4 0.23(17) . . . . ?
C6 N2 C3 C4 177.00(14) . . . . ?
N2 C3 C4 N5 -0.35(17) . . . . ?
C1 N5 C4 C3 0.38(17) . . . . ?
C18 N5 C4 C3 177.09(13) . . . . ?
C1 N2 C6 C7 80.56(19) . . . . ?
C3 N2 C6 C7 -95.84(18) . . . . ?
C1 N2 C6 C11 -99.72(17) . . . . ?
C3 N2 C6 C11 83.89(19) . . . . ?
C11 C6 C7 C8 2.0(3) . . . . ?
N2 C6 C7 C8 -178.27(15) . . . . ?
C11 C6 C7 C12 -178.60(16) . . . . ?
N2 C6 C7 C12 1.1(2) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C12 C7 C8 C9 -179.8(2) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C9 C10 C11 C6 1.0(3) . . . . ?
C9 C10 C11 C15 178.58(18) . . . . ?
C7 C6 C11 C10 -2.3(2) . . . . ?
N2 C6 C11 C10 178.01(15) . . . . ?
C7 C6 C11 C15 -179.83(15) . . . . ?
N2 C6 C11 C15 0.5(2) . . . . ?
C6 C7 C12 C13 121.3(2) . . . . ?
C8 C7 C12 C13 -59.3(3) . . . . ?
C6 C7 C12 C14 -114.4(2) . . . . ?
C8 C7 C12 C14 65.0(2) . . . . ?
C10 C11 C15 C17 -86.8(2) . . . . ?
C6 C11 C15 C17 90.62(19) . . . . ?
C10 C11 C15 C16 36.9(2) . . . . ?
C6 C11 C15 C16 -145.63(16) . . . . ?
C1 N5 C18 C19 -87.31(18) . . . . ?
C4 N5 C18 C19 96.32(18) . . . . ?
C1 N5 C18 C23 91.56(17) . . . . ?
C4 N5 C18 C23 -84.80(19) . . . . ?
C23 C18 C19 C20 -0.5(2) . . . . ?
N5 C18 C19 C20 178.27(14) . . . . ?
C23 C18 C19 C24 -179.11(15) . . . . ?
N5 C18 C19 C24 -0.3(2) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C24 C19 C20 C21 -179.93(17) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C18 1.2(3) . . . . ?
C21 C22 C23 C27 -175.37(17) . . . . ?
C19 C18 C23 C22 -0.7(2) . . . . ?
N5 C18 C23 C22 -179.58(15) . . . . ?
C19 C18 C23 C27 175.73(15) . . . . ?
N5 C18 C23 C27 -3.1(2) . . . . ?
C20 C19 C24 C26 -68.4(2) . . . . ?
C18 C19 C24 C26 110.16(19) . . . . ?
C20 C19 C24 C25 55.2(2) . . . . ?
C18 C19 C24 C25 -126.30(17) . . . . ?
C22 C23 C27 C28 -56.1(2) . . . . ?
C18 C23 C27 C28 127.5(2) . . . . ?
C22 C23 C27 C29 67.8(2) . . . . ?
C18 C23 C27 C29 -108.6(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1541282'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-24
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_PLAT413_2                   
;
PROBLEM: Short Inter XH3 .. XHn     H17C   ..  H80E    ..       1.73 Ang.  
RESPONSE: Likely arises from unmodelled disorded in the isopropyl group.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C33 H42 Cu N5 O4'
_chemical_formula_moiety         'C33 H42 Cu N5 O4'
_chemical_formula_weight         636.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.7139(17)
_cell_length_b                   21.668(2)
_cell_length_c                   20.036(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.313(3)
_cell_angle_gamma                90.0000
_cell_volume                     6689.5(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10982
_cell_measurement_theta_min      1.50
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688.00
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_T_max  0.986

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            127565
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         1.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12225
_reflns_number_gt                9692
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt)., Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0732
_refine_ls_number_restraints     18
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12225
_refine_ls_number_parameters     825
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0261P)²+2.8731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.74025(2) 0.80631(2) 0.78022(2) 0.03289(8) Uani 1 1 d . . . . .
Cu41 Cu 0.22100(2) 0.87048(2) 0.70078(2) 0.03884(9) Uani 1 1 d . . . . .
O35 O 0.82374(18) 0.98239(10) 1.01581(11) 0.0693(7) Uani 1 1 d . . . . .
O36 O 0.89132(14) 1.03586(9) 0.94657(10) 0.0517(5) Uani 1 1 d . . . . .
O38 O 0.80642(17) 0.78634(9) 0.90973(11) 0.0602(6) Uani 1 1 d . . . . .
O39 O 0.84740(15) 0.85170(9) 0.99622(10) 0.0551(6) Uani 1 1 d . . . . .
O75 O 0.1161(3) 0.68167(12) 0.48601(14) 0.1149(13) Uani 1 1 d . . . . .
O76 O 0.12502(16) 0.61044(10) 0.56513(12) 0.0663(7) Uani 1 1 d . . . . .
O79 O 0.0502(5) 0.8045(3) 0.5162(3) 0.077(2) Uani 0.597(10) 1 d . U P A 1
O78 O 0.1670(8) 0.8793(5) 0.5704(6) 0.100(4) Uani 0.597(10) 1 d . U P A 1
O78A O 0.1225(9) 0.8737(7) 0.5718(9) 0.078(3) Uani 0.403(10) 1 d . U P A 2
O79A O 0.1089(9) 0.8159(3) 0.4893(5) 0.100(4) Uani 0.403(10) 1 d . U P A 2
N2 N 0.63796(13) 0.71970(9) 0.68792(10) 0.0303(5) Uani 1 1 d . . . . .
N5 N 0.76251(14) 0.68214(9) 0.72819(11) 0.0325(5) Uani 1 1 d . . . . .
N30 N 0.76117(14) 0.88421(9) 0.82237(11) 0.0338(5) Uani 1 1 d . . . . .
N31 N 0.74933(16) 0.93920(10) 0.79174(12) 0.0414(6) Uani 1 1 d . . . . .
N32 N 0.77500(16) 0.98317(10) 0.83766(12) 0.0417(6) Uani 1 1 d . . . . .
N42 N 0.20199(14) 0.95772(10) 0.80126(11) 0.0347(5) Uani 1 1 d . . . . .
N45 N 0.29138(14) 0.99532(10) 0.74444(11) 0.0366(5) Uani 1 1 d . . . . .
N70 N 0.19702(14) 0.78953(10) 0.66745(12) 0.0395(5) Uani 1 1 d . . . . .
N71 N 0.21728(18) 0.73784(11) 0.70339(13) 0.0512(6) Uani 1 1 d . . . . .
N72 N 0.19451(17) 0.68957(11) 0.66338(13) 0.0523(7) Uani 1 1 d . . . . .
C1 C 0.71350(16) 0.73306(11) 0.73050(12) 0.0301(6) Uani 1 1 d . . . . .
C3 C 0.64011(18) 0.66163(11) 0.65976(14) 0.0364(6) Uani 1 1 d . . . . .
H3 H 0.5947 0.6423 0.6285 0.044 Uiso 1 1 calc R U . . .
C4 C 0.71821(18) 0.63785(11) 0.68486(13) 0.0377(6) Uani 1 1 d . . . . .
H4 H 0.7392 0.5985 0.6750 0.045 Uiso 1 1 calc R U . . .
C6 C 0.56422(16) 0.76056(11) 0.67260(13) 0.0316(6) Uani 1 1 d . . . . .
C7 C 0.56318(17) 0.80527(12) 0.62234(12) 0.0341(6) Uani 1 1 d . . . . .
C8 C 0.4885(2) 0.84079(12) 0.60510(14) 0.0413(7) Uani 1 1 d . . . . .
H8 H 0.4851 0.8715 0.5708 0.050 Uiso 1 1 calc R U . . .
C9 C 0.41957(19) 0.83229(14) 0.63681(16) 0.0471(7) Uani 1 1 d . . . . .
H9 H 0.3687 0.8565 0.6235 0.057 Uiso 1 1 calc R U . . .
C10 C 0.42335(19) 0.78892(13) 0.68779(16) 0.0467(7) Uani 1 1 d . . . . .
H10 H 0.3753 0.7840 0.7096 0.056 Uiso 1 1 calc R U . . .
C11 C 0.49668(18) 0.75224(12) 0.70756(13) 0.0360(6) Uani 1 1 d . . . . .
C12 C 0.6402(2) 0.81556(14) 0.58770(15) 0.0469(7) Uani 1 1 d . . . . .
H12 H 0.6869 0.7862 0.6087 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6178(3) 0.8014(3) 0.5131(2) 0.1049(17) Uani 1 1 d . . . . .
H13A H 0.5721 0.8296 0.4908 0.126 Uiso 1 1 calc R U . . .
H13B H 0.5971 0.7587 0.5066 0.126 Uiso 1 1 calc R U . . .
H13C H 0.6694 0.8066 0.4930 0.126 Uiso 1 1 calc R U . . .
C14 C 0.6763(3) 0.88054(18) 0.6009(2) 0.0888(14) Uani 1 1 d . . . . .
H14A H 0.6881 0.8888 0.6499 0.107 Uiso 1 1 calc R U . . .
H14B H 0.6338 0.9104 0.5777 0.107 Uiso 1 1 calc R U . . .
H14C H 0.7302 0.8843 0.5836 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5037(2) 0.70752(14) 0.76645(15) 0.0522(8) Uani 1 1 d . . . . .
H15 H 0.5531 0.6791 0.7640 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4249(2) 0.66816(18) 0.7638(3) 0.0865(14) Uani 1 1 d . . . . .
H16A H 0.4116 0.6466 0.7201 0.104 Uiso 1 1 calc R U . . .
H16B H 0.3756 0.6942 0.7689 0.104 Uiso 1 1 calc R U . . .
H16C H 0.4359 0.6379 0.8009 0.104 Uiso 1 1 calc R U . . .
C17 C 0.5281(5) 0.7435(2) 0.8331(2) 0.147(3) Uani 1 1 d . . . . .
H17A H 0.4767 0.7647 0.8427 0.176 Uiso 1 1 calc R U . . .
H17B H 0.5728 0.7741 0.8290 0.176 Uiso 1 1 calc R U . . .
H17C H 0.5506 0.7150 0.8703 0.176 Uiso 1 1 calc R U . . .
C18 C 0.85272(18) 0.67694(11) 0.76151(15) 0.0390(7) Uani 1 1 d . . . . .
C19 C 0.91479(19) 0.69809(13) 0.72674(17) 0.0482(8) Uani 1 1 d . . . . .
C20 C 1.0023(2) 0.69044(16) 0.7591(2) 0.0665(11) Uani 1 1 d . . . . .
H20 H 1.0474 0.7039 0.7371 0.080 Uiso 1 1 calc R U . . .
C21 C 1.0223(2) 0.66371(16) 0.8221(2) 0.0735(12) Uani 1 1 d . . . . .
H21 H 1.0815 0.6585 0.8432 0.088 Uiso 1 1 calc R U . . .
C22 C 0.9588(2) 0.64430(15) 0.85547(19) 0.0636(10) Uani 1 1 d . . . . .
H22 H 0.9749 0.6265 0.8995 0.076 Uiso 1 1 calc R U . . .
C23 C 0.8716(2) 0.65013(12) 0.82616(15) 0.0462(7) Uani 1 1 d . . . . .
C24 C 0.8913(2) 0.72739(15) 0.65703(18) 0.0584(9) Uani 1 1 d . . . . .
H24 H 0.8265 0.7280 0.6438 0.070 Uiso 1 1 calc R U . . .
C25 C 0.9255(3) 0.6905(2) 0.6034(2) 0.0874(13) Uani 1 1 d . . . . .
H25A H 0.8989 0.6494 0.5992 0.105 Uiso 1 1 calc R U . . .
H25B H 0.9887 0.6864 0.6168 0.105 Uiso 1 1 calc R U . . .
H25C H 0.9110 0.7119 0.5595 0.105 Uiso 1 1 calc R U . . .
C26 C 0.9227(4) 0.79364(18) 0.6578(2) 0.1015(16) Uani 1 1 d . . . . .
H26A H 0.9858 0.7948 0.6734 0.122 Uiso 1 1 calc R U . . .
H26B H 0.8949 0.8181 0.6887 0.122 Uiso 1 1 calc R U . . .
H26C H 0.9076 0.8109 0.6118 0.122 Uiso 1 1 calc R U . . .
C27 C 0.8016(2) 0.62671(14) 0.86210(16) 0.0547(8) Uani 1 1 d . . . . .
H27 H 0.7479 0.6515 0.8455 0.066 Uiso 1 1 calc R U . . .
C28 C 0.7804(2) 0.55948(16) 0.84478(19) 0.0671(10) Uani 1 1 d . . . . .
H28A H 0.8311 0.5338 0.8630 0.081 Uiso 1 1 calc R U . . .
H28B H 0.7653 0.5546 0.7952 0.081 Uiso 1 1 calc R U . . .
H28C H 0.7313 0.5466 0.8650 0.081 Uiso 1 1 calc R U . . .
C29 C 0.8255(3) 0.63380(17) 0.93971(18) 0.0897(14) Uani 1 1 d . . . . .
H29A H 0.8718 0.6046 0.9581 0.108 Uiso 1 1 calc R U . . .
H29B H 0.7744 0.6253 0.9595 0.108 Uiso 1 1 calc R U . . .
H29C H 0.8457 0.6760 0.9511 0.108 Uiso 1 1 calc R U . . .
C33 C 0.80288(18) 0.95573(11) 0.89864(13) 0.0353(6) Uani 1 1 d . . . . .
C34 C 0.79397(17) 0.89294(11) 0.88915(13) 0.0323(6) Uani 1 1 d . . . . .
C35 C 0.8384(2) 0.99154(12) 0.96022(15) 0.0433(7) Uani 1 1 d . . . . .
C37 C 0.9329(3) 1.07297(16) 1.00407(17) 0.0659(10) Uani 1 1 d . . . . .
H37A H 0.9566 1.0459 1.0424 0.079 Uiso 1 1 calc R U . . .
H37B H 0.8902 1.1010 1.0173 0.079 Uiso 1 1 calc R U . . .
H37C H 0.9800 1.0971 0.9913 0.079 Uiso 1 1 calc R U . . .
C38 C 0.81527(18) 0.83810(12) 0.93188(14) 0.0388(6) Uani 1 1 d . . . . .
C40 C 0.8682(3) 0.79976(17) 1.04188(18) 0.0735(11) Uani 1 1 d . . . . .
H40A H 0.9200 0.7788 1.0326 0.088 Uiso 1 1 calc R U . . .
H40B H 0.8194 0.7708 1.0349 0.088 Uiso 1 1 calc R U . . .
H40C H 0.8795 0.8144 1.0891 0.088 Uiso 1 1 calc R U . . .
C41 C 0.24124(17) 0.94512(12) 0.74836(13) 0.0332(6) Uani 1 1 d . . . . .
C43 C 0.22658(18) 1.01509(12) 0.82923(14) 0.0388(7) Uani 1 1 d . . . . .
H43 H 0.2075 1.0341 0.8665 0.047 Uiso 1 1 calc R U . . .
C44 C 0.2825(2) 1.03841(13) 0.79335(14) 0.0407(6) Uani 1 1 d . . . . .
H44 H 0.3107 1.0773 0.8003 0.049 Uiso 1 1 calc R U . . .
C46 C 0.13763(18) 0.91700(12) 0.81972(13) 0.0363(6) Uani 1 1 d . . . . .
C47 C 0.1659(2) 0.86347(12) 0.85658(14) 0.0413(6) Uani 1 1 d . . . . .
C48 C 0.1012(2) 0.82369(13) 0.86935(15) 0.0478(8) Uani 1 1 d . . . . .
H48 H 0.1174 0.7863 0.8933 0.057 Uiso 1 1 calc R U . . .
C49 C 0.0146(2) 0.83716(14) 0.84812(15) 0.0488(8) Uani 1 1 d . . . . .
H49 H -0.0281 0.8095 0.8581 0.059 Uiso 1 1 calc R U . . .
C50 C -0.0105(2) 0.89027(14) 0.81266(16) 0.0478(7) Uani 1 1 d . . . . .
H50 H -0.0705 0.8995 0.7992 0.057 Uiso 1 1 calc R U . . .
C51 C 0.05053(19) 0.93095(12) 0.79606(15) 0.0398(7) Uani 1 1 d . . . . .
C52 C 0.2618(2) 0.85021(14) 0.88209(17) 0.0559(8) Uani 1 1 d . . . . .
H52 H 0.2935 0.8667 0.8472 0.067 Uiso 1 1 calc R U . . .
C53 C 0.2961(3) 0.88430(19) 0.9481(2) 0.0915(14) Uani 1 1 d . . . . .
H53A H 0.3591 0.8786 0.9608 0.110 Uiso 1 1 calc R U . . .
H53B H 0.2685 0.8679 0.9842 0.110 Uiso 1 1 calc R U . . .
H53C H 0.2829 0.9284 0.9419 0.110 Uiso 1 1 calc R U . . .
C54 C 0.2830(3) 0.78187(16) 0.8902(2) 0.0739(11) Uani 1 1 d . . . . .
H54A H 0.2593 0.7652 0.9282 0.089 Uiso 1 1 calc R U . . .
H54B H 0.3461 0.7763 0.8994 0.089 Uiso 1 1 calc R U . . .
H54C H 0.2573 0.7600 0.8483 0.089 Uiso 1 1 calc R U . . .
C55 C 0.0214(2) 0.98685(14) 0.75178(17) 0.0515(8) Uani 1 1 d . . . . .
H55 H 0.0748 1.0099 0.7465 0.062 Uiso 1 1 calc R U . . .
C56 C -0.0330(4) 1.03006(19) 0.7849(3) 0.134(3) Uani 1 1 d . . . . .
H56A H 0.0003 1.0435 0.8291 0.160 Uiso 1 1 calc R U . . .
H56B H -0.0857 1.0087 0.7915 0.160 Uiso 1 1 calc R U . . .
H56C H -0.0491 1.0661 0.7556 0.160 Uiso 1 1 calc R U . . .
C57 C -0.0249(4) 0.9679(2) 0.6815(2) 0.127(2) Uani 1 1 d . . . . .
H57A H -0.0769 0.9441 0.6849 0.152 Uiso 1 1 calc R U . . .
H57B H 0.0139 0.9424 0.6601 0.152 Uiso 1 1 calc R U . . .
H57C H -0.0416 1.0048 0.6538 0.152 Uiso 1 1 calc R U . . .
C58 C 0.35107(19) 0.99918(12) 0.69749(14) 0.0407(7) Uani 1 1 d . . . . .
C59 C 0.43832(19) 0.98664(12) 0.72201(17) 0.0453(7) Uani 1 1 d . . . . .
C60 C 0.4929(2) 0.98787(14) 0.6753(2) 0.0597(9) Uani 1 1 d . . . . .
H60 H 0.5530 0.9799 0.6902 0.072 Uiso 1 1 calc R U . . .
C61 C 0.4610(3) 1.00044(15) 0.6082(2) 0.0664(11) Uani 1 1 d . . . . .
H61 H 0.4993 1.0002 0.5769 0.080 Uiso 1 1 calc R U . . .
C62 C 0.3752(3) 1.01340(15) 0.58512(18) 0.0610(10) Uani 1 1 d . . . . .
H62 H 0.3550 1.0223 0.5383 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3168(2) 1.01376(13) 0.62952(15) 0.0480(7) Uani 1 1 d . . . . .
C64 C 0.4743(2) 0.97217(14) 0.79609(18) 0.0550(8) Uani 1 1 d . . . . .
H64 H 0.4242 0.9690 0.8199 0.066 Uiso 1 1 calc R U . . .
C65 C 0.5323(3) 1.02413(17) 0.8290(2) 0.0879(13) Uani 1 1 d . . . . .
H65A H 0.5010 1.0634 0.8210 0.105 Uiso 1 1 calc R U . . .
H65B H 0.5846 1.0259 0.8093 0.105 Uiso 1 1 calc R U . . .
H65C H 0.5489 1.0167 0.8781 0.105 Uiso 1 1 calc R U . . .
C66 C 0.5224(3) 0.91142(17) 0.8052(2) 0.0901(14) Uani 1 1 d . . . . .
H66A H 0.5707 0.9127 0.7808 0.108 Uiso 1 1 calc R U . . .
H66B H 0.4827 0.8779 0.7868 0.108 Uiso 1 1 calc R U . . .
H66C H 0.5450 0.9042 0.8537 0.108 Uiso 1 1 calc R U . . .
C67 C 0.2235(3) 1.03283(18) 0.60639(17) 0.0658(10) Uani 1 1 d . . . . .
H67 H 0.1879 1.0097 0.6343 0.079 Uiso 1 1 calc R U . . .
C68 C 0.2145(3) 1.1017(2) 0.6201(2) 0.0923(14) Uani 1 1 d . . . . .
H68A H 0.2492 1.1255 0.5934 0.111 Uiso 1 1 calc R U . . .
H68B H 0.2352 1.1101 0.6687 0.111 Uiso 1 1 calc R U . . .
H68C H 0.1534 1.1139 0.6070 0.111 Uiso 1 1 calc R U . . .
C69 C 0.1863(3) 1.0194(2) 0.53119(19) 0.0892(13) Uani 1 1 d . . . . .
H69A H 0.1967 0.9761 0.5213 0.107 Uiso 1 1 calc R U . . .
H69B H 0.2147 1.0460 0.5026 0.107 Uiso 1 1 calc R U . . .
H69C H 0.1237 1.0275 0.5216 0.107 Uiso 1 1 calc R U . . .
C73 C 0.15857(19) 0.71054(13) 0.60081(15) 0.0427(7) Uani 1 1 d . . . . .
C74 C 0.16023(19) 0.77413(13) 0.60361(16) 0.0450(7) Uani 1 1 d . . . . .
C75 C 0.1303(2) 0.66782(15) 0.54370(18) 0.0544(8) Uani 1 1 d . . . . .
C77 C 0.1015(3) 0.56479(15) 0.5125(2) 0.0779(12) Uani 1 1 d . . . . .
H77A H 0.1451 0.5641 0.4836 0.093 Uiso 1 1 calc R U . . .
H77B H 0.0447 0.5751 0.4848 0.093 Uiso 1 1 calc R U . . .
H77C H 0.0987 0.5241 0.5333 0.093 Uiso 1 1 calc R U . . .
C78 C 0.1290(4) 0.82523(19) 0.5584(2) 0.0930(16) Uani 1 1 d . . . . .
C80 C 0.0015(9) 0.8542(5) 0.4781(4) 0.137(6) Uani 0.597(10) 1 d . U P A 1
H80A H -0.0293 0.8775 0.5079 0.206 Uiso 0.597(10) 1 calc R U P A 1
H80B H -0.0404 0.8370 0.4399 0.206 Uiso 0.597(10) 1 calc R U P A 1
H80C H 0.0415 0.8818 0.4606 0.206 Uiso 0.597(10) 1 calc R U P A 1
C80A C 0.0876(13) 0.8691(6) 0.4432(8) 0.139(8) Uani 0.403(10) 1 d . U P A 2
H80D H 0.0284 0.8831 0.4438 0.208 Uiso 0.403(10) 1 calc R U P A 2
H80E H 0.0915 0.8568 0.3968 0.208 Uiso 0.403(10) 1 calc R U P A 2
H80F H 0.1286 0.9027 0.4582 0.208 Uiso 0.403(10) 1 calc R U P A 2


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.877(2) . ?
Cu1 N30 1.887(2) . ?
Cu41 C41 1.873(3) . ?
Cu41 N70 1.888(2) . ?
O35 C35 1.198(3) . ?
O36 C35 1.333(3) . ?
O36 C37 1.451(3) . ?
O38 C38 1.204(3) . ?
O39 C38 1.322(3) . ?
O39 C40 1.447(4) . ?
O75 C75 1.172(4) . ?
O76 C75 1.323(4) . ?
O76 C77 1.440(4) . ?
O79 C78 1.428(8) . ?
O79 C80 1.449(8) . ?
O78 C78 1.316(10) . ?
O78A C78 1.094(16) . ?
O79A C78 1.374(10) . ?
O79A C80A 1.473(12) . ?
N2 C1 1.350(3) . ?
N2 C3 1.382(3) . ?
N2 C6 1.443(3) . ?
N5 C1 1.352(3) . ?
N5 C4 1.386(3) . ?
N5 C18 1.448(3) . ?
N30 N31 1.336(3) . ?
N30 C34 1.349(3) . ?
N31 N32 1.331(3) . ?
N32 C33 1.352(3) . ?
N42 C41 1.355(3) . ?
N42 C43 1.387(3) . ?
N42 C46 1.444(3) . ?
N45 C41 1.354(3) . ?
N45 C44 1.380(3) . ?
N45 C58 1.455(3) . ?
N70 N71 1.336(3) . ?
N70 C74 1.338(4) . ?
N71 N72 1.324(3) . ?
N72 C73 1.349(4) . ?
C3 C4 1.335(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.393(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.389(4) . ?
C7 C12 1.525(4) . ?
C8 C9 1.371(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.514(4) . ?
C12 C13 1.499(5) . ?
C12 C14 1.522(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.496(5) . ?
C15 C17 1.529(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.383(4) . ?
C18 C23 1.397(4) . ?
C19 C20 1.410(4) . ?
C19 C24 1.512(5) . ?
C20 C21 1.368(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C27 1.515(5) . ?
C24 C26 1.517(5) . ?
C24 C25 1.520(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.519(4) . ?
C27 C29 1.534(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 C34 1.377(3) . ?
C33 C35 1.472(4) . ?
C34 C38 1.464(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C43 C44 1.338(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C51 1.391(4) . ?
C46 C47 1.400(4) . ?
C47 C48 1.394(4) . ?
C47 C52 1.521(4) . ?
C48 C49 1.376(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(4) . ?
C50 H50 0.9500 . ?
C51 C55 1.518(4) . ?
C52 C53 1.519(5) . ?
C52 C54 1.520(4) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.507(5) . ?
C55 C57 1.510(5) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.390(4) . ?
C58 C63 1.399(4) . ?
C59 C60 1.387(4) . ?
C59 C64 1.514(5) . ?
C60 C61 1.368(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.366(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(4) . ?
C62 H62 0.9500 . ?
C63 C67 1.506(5) . ?
C64 C66 1.511(5) . ?
C64 C65 1.516(5) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.530(5) . ?
C67 C69 1.533(5) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C73 C74 1.379(4) . ?
C73 C75 1.471(4) . ?
C74 C78 1.453(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 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 N30 174.22(10) . . ?
C41 Cu41 N70 169.87(11) . . ?
C35 O36 C37 116.0(2) . . ?
C38 O39 C40 116.0(2) . . ?
C75 O76 C77 115.5(3) . . ?
C78 O79 C80 112.7(6) . . ?
C78 O79A C80A 119.7(8) . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C6 124.9(2) . . ?
C3 N2 C6 123.7(2) . . ?
C1 N5 C4 111.5(2) . . ?
C1 N5 C18 124.1(2) . . ?
C4 N5 C18 124.1(2) . . ?
N31 N30 C34 108.8(2) . . ?
N31 N30 Cu1 126.56(17) . . ?
C34 N30 Cu1 124.62(17) . . ?
N32 N31 N30 109.0(2) . . ?
N31 N32 C33 108.1(2) . . ?
C41 N42 C43 111.3(2) . . ?
C41 N42 C46 121.8(2) . . ?
C43 N42 C46 126.7(2) . . ?
C41 N45 C44 111.2(2) . . ?
C41 N45 C58 122.7(2) . . ?
C44 N45 C58 126.0(2) . . ?
N71 N70 C74 108.6(2) . . ?
N71 N70 Cu41 125.33(18) . . ?
C74 N70 Cu41 126.0(2) . . ?
N72 N71 N70 109.2(2) . . ?
N71 N72 C73 108.1(2) . . ?
N2 C1 N5 103.9(2) . . ?
N2 C1 Cu1 126.45(18) . . ?
N5 C1 Cu1 129.70(18) . . ?
C4 C3 N2 107.0(2) . . ?
C4 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C3 C4 N5 106.3(2) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
C11 C6 C7 123.4(2) . . ?
C11 C6 N2 118.2(2) . . ?
C7 C6 N2 118.4(2) . . ?
C8 C7 C6 117.0(2) . . ?
C8 C7 C12 120.9(2) . . ?
C6 C7 C12 122.2(2) . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 116.9(3) . . ?
C10 C11 C15 121.1(3) . . ?
C6 C11 C15 121.9(3) . . ?
C13 C12 C14 111.7(3) . . ?
C13 C12 C7 111.8(3) . . ?
C14 C12 C7 111.0(3) . . ?
C13 C12 H12 107.3 . . ?
C14 C12 H12 107.3 . . ?
C7 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 113.9(3) . . ?
C16 C15 C17 112.7(4) . . ?
C11 C15 C17 108.7(3) . . ?
C16 C15 H15 107.0 . . ?
C11 C15 H15 107.0 . . ?
C17 C15 H15 107.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 124.2(3) . . ?
C19 C18 N5 117.7(2) . . ?
C23 C18 N5 118.0(3) . . ?
C18 C19 C20 116.7(3) . . ?
C18 C19 C24 122.4(3) . . ?
C20 C19 C24 120.9(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 116.3(3) . . ?
C22 C23 C27 121.2(3) . . ?
C18 C23 C27 122.6(3) . . ?
C19 C24 C26 111.6(3) . . ?
C19 C24 C25 112.1(3) . . ?
C26 C24 C25 110.2(3) . . ?
C19 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.1(3) . . ?
C23 C27 C29 113.0(3) . . ?
C28 C27 C29 109.1(3) . . ?
C23 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N32 C33 C34 107.7(2) . . ?
N32 C33 C35 121.9(2) . . ?
C34 C33 C35 130.4(2) . . ?
N30 C34 C33 106.5(2) . . ?
N30 C34 C38 117.7(2) . . ?
C33 C34 C38 135.7(2) . . ?
O35 C35 O36 123.5(3) . . ?
O35 C35 C33 125.6(3) . . ?
O36 C35 C33 110.9(2) . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O38 C38 O39 124.1(3) . . ?
O38 C38 C34 122.9(3) . . ?
O39 C38 C34 112.9(2) . . ?
O39 C40 H40A 109.5 . . ?
O39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N45 C41 N42 104.1(2) . . ?
N45 C41 Cu41 135.0(2) . . ?
N42 C41 Cu41 120.96(19) . . ?
C44 C43 N42 106.4(2) . . ?
C44 C43 H43 126.8 . . ?
N42 C43 H43 126.8 . . ?
C43 C44 N45 107.1(2) . . ?
C43 C44 H44 126.4 . . ?
N45 C44 H44 126.4 . . ?
C51 C46 C47 123.3(3) . . ?
C51 C46 N42 118.1(2) . . ?
C47 C46 N42 118.4(2) . . ?
C48 C47 C46 116.2(3) . . ?
C48 C47 C52 122.1(3) . . ?
C46 C47 C52 121.7(3) . . ?
C49 C48 C47 121.7(3) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 117.3(3) . . ?
C50 C51 C55 120.2(3) . . ?
C46 C51 C55 122.4(3) . . ?
C53 C52 C54 110.3(3) . . ?
C53 C52 C47 111.1(3) . . ?
C54 C52 C47 113.7(3) . . ?
C53 C52 H52 107.1 . . ?
C54 C52 H52 107.1 . . ?
C47 C52 H52 107.1 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 111.6(4) . . ?
C56 C55 C51 111.7(3) . . ?
C57 C55 C51 111.3(3) . . ?
C56 C55 H55 107.3 . . ?
C57 C55 H55 107.3 . . ?
C51 C55 H55 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C63 123.6(3) . . ?
C59 C58 N45 118.5(3) . . ?
C63 C58 N45 117.9(3) . . ?
C60 C59 C58 117.1(3) . . ?
C60 C59 C64 120.3(3) . . ?
C58 C59 C64 122.7(3) . . ?
C61 C60 C59 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C62 C61 C60 121.3(3) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 120.9(3) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C62 C63 C58 116.2(3) . . ?
C62 C63 C67 121.8(3) . . ?
C58 C63 C67 121.8(3) . . ?
C66 C64 C59 112.3(3) . . ?
C66 C64 C65 110.5(3) . . ?
C59 C64 C65 110.5(3) . . ?
C66 C64 H64 107.8 . . ?
C59 C64 H64 107.8 . . ?
C65 C64 H64 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 C68 109.3(3) . . ?
C63 C67 C69 114.2(3) . . ?
C68 C67 C69 109.3(3) . . ?
C63 C67 H67 107.9 . . ?
C68 C67 H67 107.9 . . ?
C69 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N72 C73 C74 107.3(3) . . ?
N72 C73 C75 121.2(3) . . ?
C74 C73 C75 131.4(3) . . ?
N70 C74 C73 106.8(3) . . ?
N70 C74 C78 115.8(3) . . ?
C73 C74 C78 137.3(3) . . ?
O75 C75 O76 123.3(3) . . ?
O75 C75 C73 125.2(3) . . ?
O76 C75 C73 111.6(3) . . ?
O76 C77 H77A 109.5 . . ?
O76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O78A C78 O79A 112.0(10) . . ?
O78 C78 O79 134.2(7) . . ?
O78A C78 C74 128.0(10) . . ?
O78 C78 C74 118.7(6) . . ?
O79A C78 C74 119.9(5) . . ?
O79 C78 C74 106.1(4) . . ?
O79 C80 H80A 109.5 . . ?
O79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O79A C80A H80D 109.5 . . ?
O79A C80A H80E 109.5 . . ?
H80D C80A H80E 109.5 . . ?
O79A C80A H80F 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 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
C34 N30 N31 N32 0.7(3) . . . . ?
Cu1 N30 N31 N32 -177.10(18) . . . . ?
N30 N31 N32 C33 -0.6(3) . . . . ?
C41 Cu41 N70 N71 -34.4(7) . . . . ?
C41 Cu41 N70 C74 148.4(6) . . . . ?
C74 N70 N71 N72 0.4(3) . . . . ?
Cu41 N70 N71 N72 -177.2(2) . . . . ?
N70 N71 N72 C73 -0.4(3) . . . . ?
C3 N2 C1 N5 0.0(3) . . . . ?
C6 N2 C1 N5 -179.3(2) . . . . ?
C3 N2 C1 Cu1 -179.87(19) . . . . ?
C6 N2 C1 Cu1 0.8(4) . . . . ?
C4 N5 C1 N2 0.0(3) . . . . ?
C18 N5 C1 N2 174.4(2) . . . . ?
C4 N5 C1 Cu1 179.9(2) . . . . ?
C18 N5 C1 Cu1 -5.8(4) . . . . ?
C1 N2 C3 C4 0.0(3) . . . . ?
C6 N2 C3 C4 179.3(2) . . . . ?
N2 C3 C4 N5 0.0(3) . . . . ?
C1 N5 C4 C3 0.0(3) . . . . ?
C18 N5 C4 C3 -174.4(2) . . . . ?
C1 N2 C6 C11 -98.1(3) . . . . ?
C3 N2 C6 C11 82.7(3) . . . . ?
C1 N2 C6 C7 83.6(3) . . . . ?
C3 N2 C6 C7 -95.6(3) . . . . ?
C11 C6 C7 C8 -3.0(4) . . . . ?
N2 C6 C7 C8 175.2(2) . . . . ?
C11 C6 C7 C12 176.6(2) . . . . ?
N2 C6 C7 C12 -5.1(4) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C12 C7 C8 C9 -179.1(3) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C9 C10 C11 C6 -1.4(4) . . . . ?
C9 C10 C11 C15 176.0(3) . . . . ?
C7 C6 C11 C10 3.4(4) . . . . ?
N2 C6 C11 C10 -174.8(2) . . . . ?
C7 C6 C11 C15 -173.9(2) . . . . ?
N2 C6 C11 C15 7.8(4) . . . . ?
C8 C7 C12 C13 -64.2(4) . . . . ?
C6 C7 C12 C13 116.2(3) . . . . ?
C8 C7 C12 C14 61.3(4) . . . . ?
C6 C7 C12 C14 -118.3(3) . . . . ?
C10 C11 C15 C16 47.7(4) . . . . ?
C6 C11 C15 C16 -135.0(3) . . . . ?
C10 C11 C15 C17 -78.9(4) . . . . ?
C6 C11 C15 C17 98.4(4) . . . . ?
C1 N5 C18 C19 -86.0(3) . . . . ?
C4 N5 C18 C19 87.7(3) . . . . ?
C1 N5 C18 C23 94.9(3) . . . . ?
C4 N5 C18 C23 -91.4(3) . . . . ?
C23 C18 C19 C20 1.3(4) . . . . ?
N5 C18 C19 C20 -177.7(2) . . . . ?
C23 C18 C19 C24 -179.4(3) . . . . ?
N5 C18 C19 C24 1.6(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
C24 C19 C20 C21 -179.9(3) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C18 -0.3(4) . . . . ?
C21 C22 C23 C27 177.9(3) . . . . ?
C19 C18 C23 C22 -0.9(4) . . . . ?
N5 C18 C23 C22 178.1(2) . . . . ?
C19 C18 C23 C27 -179.1(3) . . . . ?
N5 C18 C23 C27 -0.1(4) . . . . ?
C18 C19 C24 C26 118.2(4) . . . . ?
C20 C19 C24 C26 -62.6(4) . . . . ?
C18 C19 C24 C25 -117.6(3) . . . . ?
C20 C19 C24 C25 61.6(4) . . . . ?
C22 C23 C27 C28 -88.4(4) . . . . ?
C18 C23 C27 C28 89.7(3) . . . . ?
C22 C23 C27 C29 34.6(4) . . . . ?
C18 C23 C27 C29 -147.3(3) . . . . ?
N31 N32 C33 C34 0.2(3) . . . . ?
N31 N32 C33 C35 178.0(3) . . . . ?
N31 N30 C34 C33 -0.6(3) . . . . ?
Cu1 N30 C34 C33 177.28(18) . . . . ?
N31 N30 C34 C38 -177.6(2) . . . . ?
Cu1 N30 C34 C38 0.3(4) . . . . ?
N32 C33 C34 N30 0.3(3) . . . . ?
C35 C33 C34 N30 -177.3(3) . . . . ?
N32 C33 C34 C38 176.4(3) . . . . ?
C35 C33 C34 C38 -1.2(6) . . . . ?
C37 O36 C35 O35 1.2(5) . . . . ?
C37 O36 C35 C33 -177.9(3) . . . . ?
N32 C33 C35 O35 138.7(3) . . . . ?
C34 C33 C35 O35 -44.0(5) . . . . ?
N32 C33 C35 O36 -42.3(4) . . . . ?
C34 C33 C35 O36 135.0(3) . . . . ?
C40 O39 C38 O38 -3.3(5) . . . . ?
C40 O39 C38 C34 178.7(3) . . . . ?
N30 C34 C38 O38 1.6(4) . . . . ?
C33 C34 C38 O38 -174.2(3) . . . . ?
N30 C34 C38 O39 179.6(2) . . . . ?
C33 C34 C38 O39 3.8(5) . . . . ?
C44 N45 C41 N42 -0.7(3) . . . . ?
C58 N45 C41 N42 174.8(2) . . . . ?
C44 N45 C41 Cu41 -179.5(2) . . . . ?
C58 N45 C41 Cu41 -3.9(4) . . . . ?
C43 N42 C41 N45 0.7(3) . . . . ?
C46 N42 C41 N45 175.7(2) . . . . ?
C43 N42 C41 Cu41 179.61(19) . . . . ?
C46 N42 C41 Cu41 -5.3(3) . . . . ?
N70 Cu41 C41 N45 150.1(5) . . . . ?
N70 Cu41 C41 N42 -28.5(8) . . . . ?
C41 N42 C43 C44 -0.4(3) . . . . ?
C46 N42 C43 C44 -175.1(3) . . . . ?
N42 C43 C44 N45 -0.1(3) . . . . ?
C41 N45 C44 C43 0.6(3) . . . . ?
C58 N45 C44 C43 -174.8(3) . . . . ?
C41 N42 C46 C51 -97.5(3) . . . . ?
C43 N42 C46 C51 76.8(3) . . . . ?
C41 N42 C46 C47 78.4(3) . . . . ?
C43 N42 C46 C47 -107.4(3) . . . . ?
C51 C46 C47 C48 -0.4(4) . . . . ?
N42 C46 C47 C48 -176.0(2) . . . . ?
C51 C46 C47 C52 -179.4(3) . . . . ?
N42 C46 C47 C52 5.0(4) . . . . ?
C46 C47 C48 C49 -1.4(4) . . . . ?
C52 C47 C48 C49 177.7(3) . . . . ?
C47 C48 C49 C50 0.9(4) . . . . ?
C48 C49 C50 C51 1.4(4) . . . . ?
C49 C50 C51 C46 -3.0(4) . . . . ?
C49 C50 C51 C55 175.0(3) . . . . ?
C47 C46 C51 C50 2.5(4) . . . . ?
N42 C46 C51 C50 178.2(2) . . . . ?
C47 C46 C51 C55 -175.4(3) . . . . ?
N42 C46 C51 C55 0.2(4) . . . . ?
C48 C47 C52 C53 -97.0(4) . . . . ?
C46 C47 C52 C53 82.0(4) . . . . ?
C48 C47 C52 C54 28.2(4) . . . . ?
C46 C47 C52 C54 -152.8(3) . . . . ?
C50 C51 C55 C56 62.1(4) . . . . ?
C46 C51 C55 C56 -120.0(4) . . . . ?
C50 C51 C55 C57 -63.4(4) . . . . ?
C46 C51 C55 C57 114.5(4) . . . . ?
C41 N45 C58 C59 -98.6(3) . . . . ?
C44 N45 C58 C59 76.3(3) . . . . ?
C41 N45 C58 C63 79.8(3) . . . . ?
C44 N45 C58 C63 -105.4(3) . . . . ?
C63 C58 C59 C60 -1.2(4) . . . . ?
N45 C58 C59 C60 177.1(2) . . . . ?
C63 C58 C59 C64 178.8(3) . . . . ?
N45 C58 C59 C64 -3.0(4) . . . . ?
C58 C59 C60 C61 -0.5(4) . . . . ?
C64 C59 C60 C61 179.5(3) . . . . ?
C59 C60 C61 C62 1.4(5) . . . . ?
C60 C61 C62 C63 -0.5(5) . . . . ?
C61 C62 C63 C58 -1.1(4) . . . . ?
C61 C62 C63 C67 175.0(3) . . . . ?
C59 C58 C63 C62 1.9(4) . . . . ?
N45 C58 C63 C62 -176.3(2) . . . . ?
C59 C58 C63 C67 -174.2(3) . . . . ?
N45 C58 C63 C67 7.6(4) . . . . ?
C60 C59 C64 C66 -55.3(4) . . . . ?
C58 C59 C64 C66 124.7(3) . . . . ?
C60 C59 C64 C65 68.6(4) . . . . ?
C58 C59 C64 C65 -111.4(3) . . . . ?
C62 C63 C67 C68 -92.9(4) . . . . ?
C58 C63 C67 C68 83.0(4) . . . . ?
C62 C63 C67 C69 30.0(4) . . . . ?
C58 C63 C67 C69 -154.1(3) . . . . ?
N71 N72 C73 C74 0.2(4) . . . . ?
N71 N72 C73 C75 177.0(3) . . . . ?
N71 N70 C74 C73 -0.3(3) . . . . ?
Cu41 N70 C74 C73 177.3(2) . . . . ?
N71 N70 C74 C78 176.3(3) . . . . ?
Cu41 N70 C74 C78 -6.1(4) . . . . ?
N72 C73 C74 N70 0.1(3) . . . . ?
C75 C73 C74 N70 -176.3(3) . . . . ?
N72 C73 C74 C78 -175.4(5) . . . . ?
C75 C73 C74 C78 8.3(7) . . . . ?
C77 O76 C75 O75 0.8(6) . . . . ?
C77 O76 C75 C73 -177.4(3) . . . . ?
N72 C73 C75 O75 -162.8(4) . . . . ?
C74 C73 C75 O75 13.1(6) . . . . ?
N72 C73 C75 O76 15.3(4) . . . . ?
C74 C73 C75 O76 -168.7(3) . . . . ?
C80A O79A C78 O78A 3.8(16) . . . . ?
C80A O79A C78 C74 -172.6(10) . . . . ?
C80 O79 C78 O78 0.1(12) . . . . ?
C80 O79 C78 C74 167.8(6) . . . . ?
N70 C74 C78 O78A -10.6(12) . . . . ?
C73 C74 C78 O78A 164.5(10) . . . . ?
N70 C74 C78 O78 27.6(9) . . . . ?
C73 C74 C78 O78 -157.3(8) . . . . ?
N70 C74 C78 O79A 165.1(8) . . . . ?
C73 C74 C78 O79A -19.8(11) . . . . ?
N70 C74 C78 O79 -142.4(4) . . . . ?
C73 C74 C78 O79 32.7(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/pentane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1541284'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-26
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H44 Cu F3 N6 O2'
_chemical_formula_moiety         'C35 H40 Cu F3 N6, 2(H2 O)'
_chemical_formula_weight         701.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2657(15)
_cell_length_b                   12.5469(14)
_cell_length_c                   14.0728(19)
_cell_angle_alpha                110.157(3)
_cell_angle_beta                 107.483(2)
_cell_angle_gamma                91.4070(15)
_cell_volume                     1919.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5672
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736.00
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.976

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            39708
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_theta_max         25.372
_diffrn_reflns_theta_min         1.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6979
_reflns_number_gt                6252
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1760
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6979
_refine_ls_number_parameters     441
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1277P)²+1.0550P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.76
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.09528(3) 0.58216(3) 0.64139(2) 0.02853(16) Uani 1 1 d . . . . .
F41 F -0.4566(2) 0.1202(2) 0.7957(2) 0.0733(7) Uani 1 1 d . . . . .
F42 F -0.33484(19) 0.00646(19) 0.79562(18) 0.0547(5) Uani 1 1 d . . . . .
F43 F -0.4799(3) -0.0256(3) 0.6543(2) 0.0997(12) Uani 1 1 d . . . . .
O51 O 0.1182(6) 0.1286(6) 0.5059(4) 0.147(2) Uani 1 1 d . . . . .
O52A O 0.2877(5) 0.2329(5) 0.4352(4) 0.0566(14) Uani 0.5 1 d . U P A 1
O52B O 0.1877(5) 0.3149(7) 0.4930(6) 0.084(2) Uani 0.5 1 d . U P B 2
N2 N 0.1803(2) 0.7536(2) 0.86107(18) 0.0287(5) Uani 1 1 d . . . . .
N5 N 0.29409(19) 0.62841(19) 0.83663(18) 0.0277(5) Uani 1 1 d . . . . .
N30 N -0.0339(2) 0.4544(2) 0.5912(2) 0.0357(6) Uani 1 1 d . . . . .
N31 N -0.0966(2) 0.3924(2) 0.4900(2) 0.0385(6) Uani 1 1 d . . . . .
N32 N -0.1687(3) 0.3097(2) 0.4881(2) 0.0441(7) Uani 1 1 d . . . . .
N34 N -0.0650(2) 0.4135(2) 0.6565(2) 0.0385(6) Uani 1 1 d . . . . .
C1 C 0.1946(2) 0.6579(2) 0.7846(2) 0.0249(5) Uani 1 1 d . . . . .
C3 C 0.2691(3) 0.7811(3) 0.9578(2) 0.0385(7) Uani 1 1 d . . . . .
H3 H 0.2773 0.8437 1.0224 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3407(3) 0.7037(3) 0.9434(2) 0.0384(7) Uani 1 1 d . . . . .
H4 H 0.4097 0.7003 0.9952 0.046 Uiso 1 1 calc R U . . .
C6 C 0.0951(3) 0.8266(2) 0.8444(2) 0.0337(6) Uani 1 1 d . . . . .
C7 C -0.0167(3) 0.7961(3) 0.8437(3) 0.0427(7) Uani 1 1 d . . . . .
C8 C -0.0935(3) 0.8748(4) 0.8354(4) 0.0627(11) Uani 1 1 d . . . . .
H8 H -0.1699 0.8574 0.8340 0.075 Uiso 1 1 calc R U . . .
C9 C -0.0608(4) 0.9780(4) 0.8293(5) 0.0756(14) Uani 1 1 d . . . . .
H9 H -0.1140 1.0315 0.8265 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0474(4) 1.0040(3) 0.8272(4) 0.0626(11) Uani 1 1 d . . . . .
H10 H 0.0676 1.0741 0.8207 0.075 Uiso 1 1 calc R U . . .
C11 C 0.1288(3) 0.9275(3) 0.8345(3) 0.0435(8) Uani 1 1 d . . . . .
C12 C -0.0499(3) 0.6841(3) 0.8527(3) 0.0480(8) Uani 1 1 d . . . . .
H12 H -0.0079 0.6262 0.8143 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0095(6) 0.6923(5) 0.9693(5) 0.0928(18) Uani 1 1 d . . . . .
H13A H -0.0443 0.7526 1.0112 0.111 Uiso 1 1 calc R U . . .
H13B H 0.0748 0.7110 0.9991 0.111 Uiso 1 1 calc R U . . .
H13C H -0.0332 0.6187 0.9723 0.111 Uiso 1 1 calc R U . . .
C14 C -0.1785(4) 0.6392(5) 0.7979(6) 0.0903(18) Uani 1 1 d . . . . .
H14A H -0.2030 0.6414 0.7256 0.108 Uiso 1 1 calc R U . . .
H14B H -0.2223 0.6874 0.8396 0.108 Uiso 1 1 calc R U . . .
H14C H -0.1929 0.5600 0.7931 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2482(3) 0.9574(3) 0.8311(3) 0.0495(9) Uani 1 1 d . . . . .
H15 H 0.2910 0.8907 0.8319 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3159(4) 1.0615(4) 0.9293(4) 0.0670(12) Uani 1 1 d . . . . .
H16A H 0.3224 1.0460 0.9943 0.080 Uiso 1 1 calc R U . . .
H16B H 0.2757 1.1282 0.9303 0.080 Uiso 1 1 calc R U . . .
H16C H 0.3933 1.0773 0.9265 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2399(4) 0.9769(4) 0.7280(4) 0.0698(12) Uani 1 1 d . . . . .
H17A H 0.3177 0.9907 0.7253 0.084 Uiso 1 1 calc R U . . .
H17B H 0.2005 1.0436 0.7265 0.084 Uiso 1 1 calc R U . . .
H17C H 0.1961 0.9089 0.6660 0.084 Uiso 1 1 calc R U . . .
C18 C 0.3484(2) 0.5327(3) 0.7904(2) 0.0338(6) Uani 1 1 d . . . . .
C19 C 0.3372(3) 0.4355(3) 0.8158(3) 0.0444(8) Uani 1 1 d . . . . .
C20 C 0.3969(4) 0.3467(3) 0.7757(4) 0.0635(11) Uani 1 1 d . . . . .
H20 H 0.3922 0.2792 0.7913 0.076 Uiso 1 1 calc R U . . .
C21 C 0.4622(4) 0.3554(4) 0.7143(4) 0.0713(13) Uani 1 1 d . . . . .
H21 H 0.5024 0.2940 0.6886 0.086 Uiso 1 1 calc R U . . .
C22 C 0.4707(4) 0.4521(4) 0.6890(4) 0.0603(10) Uani 1 1 d . . . . .
H22 H 0.5161 0.4560 0.6459 0.072 Uiso 1 1 calc R U . . .
C23 C 0.4129(3) 0.5438(3) 0.7265(3) 0.0414(7) Uani 1 1 d . . . . .
C24 C 0.2637(3) 0.4239(3) 0.8813(3) 0.0534(9) Uani 1 1 d . . . . .
H24 H 0.2265 0.4948 0.8997 0.064 Uiso 1 1 calc R U . . .
C25 C 0.3367(5) 0.4134(5) 0.9861(4) 0.0810(15) Uani 1 1 d . . . . .
H25A H 0.3950 0.4816 1.0281 0.097 Uiso 1 1 calc R U . . .
H25B H 0.3750 0.3450 0.9701 0.097 Uiso 1 1 calc R U . . .
H25C H 0.2867 0.4070 1.0273 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1672(4) 0.3205(4) 0.8159(4) 0.0708(13) Uani 1 1 d . . . . .
H26A H 0.2015 0.2507 0.7915 0.085 Uiso 1 1 calc R U . . .
H26B H 0.1157 0.3333 0.7537 0.085 Uiso 1 1 calc R U . . .
H26C H 0.1229 0.3119 0.8610 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4211(3) 0.6510(3) 0.7006(3) 0.0457(8) Uani 1 1 d . . . . .
H27 H 0.3442 0.6786 0.6921 0.055 Uiso 1 1 calc R U . . .
C28 C 0.5100(4) 0.7466(4) 0.7928(4) 0.0685(12) Uani 1 1 d . . . . .
H28A H 0.5873 0.7242 0.8011 0.082 Uiso 1 1 calc R U . . .
H28B H 0.4926 0.7601 0.8592 0.082 Uiso 1 1 calc R U . . .
H28C H 0.5073 0.8171 0.7772 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4449(5) 0.6279(5) 0.5946(4) 0.0806(15) Uani 1 1 d . . . . .
H29A H 0.3910 0.5617 0.5381 0.097 Uiso 1 1 calc R U . . .
H29B H 0.5243 0.6118 0.6034 0.097 Uiso 1 1 calc R U . . .
H29C H 0.4345 0.6955 0.5748 0.097 Uiso 1 1 calc R U . . .
C33 C -0.1473(3) 0.3256(3) 0.5912(2) 0.0354(7) Uani 1 1 d . . . . .
C35 C -0.2096(3) 0.2539(3) 0.6275(2) 0.0371(7) Uani 1 1 d . . . . .
C36 C -0.2818(4) 0.1551(4) 0.5552(3) 0.0666(13) Uani 1 1 d . . . . .
H36 H -0.2903 0.1325 0.4813 0.080 Uiso 1 1 calc R U . . .
C37 C -0.3424(4) 0.0879(4) 0.5883(3) 0.0659(12) Uani 1 1 d . . . . .
H37 H -0.3900 0.0187 0.5376 0.079 Uiso 1 1 calc R U . . .
C38 C -0.3332(3) 0.1218(3) 0.6945(3) 0.0408(7) Uani 1 1 d . . . . .
C39 C -0.2609(3) 0.2197(3) 0.7672(3) 0.0463(8) Uani 1 1 d . . . . .
H39 H -0.2533 0.2426 0.8409 0.056 Uiso 1 1 calc R U . . .
C40 C -0.1991(3) 0.2857(3) 0.7348(3) 0.0435(8) Uani 1 1 d . . . . .
H40 H -0.1491 0.3532 0.7862 0.052 Uiso 1 1 calc R U . . .
C41 C -0.4009(3) 0.0542(3) 0.7320(3) 0.0472(8) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.897(3) . ?
Cu1 N31 1.987(2) 2_566 ?
Cu1 N30 2.000(2) . ?
F41 C41 1.356(5) . ?
F42 C41 1.332(4) . ?
F43 C41 1.302(4) . ?
N2 C1 1.365(3) . ?
N2 C3 1.388(4) . ?
N2 C6 1.427(4) . ?
N5 C1 1.354(4) . ?
N5 C4 1.398(4) . ?
N5 C18 1.439(4) . ?
N30 N31 1.331(3) . ?
N30 N34 1.335(3) . ?
N31 N32 1.334(3) . ?
N31 Cu1 1.987(2) 2_566 ?
N32 C33 1.335(4) . ?
N34 C33 1.330(4) . ?
C3 C4 1.330(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.386(5) . ?
C6 C7 1.410(4) . ?
C7 C8 1.391(5) . ?
C7 C12 1.511(5) . ?
C8 C9 1.385(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.408(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.522(5) . ?
C12 C14 1.526(6) . ?
C12 C13 1.530(7) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.523(6) . ?
C15 C17 1.527(6) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.398(5) . ?
C18 C23 1.401(5) . ?
C19 C20 1.397(5) . ?
C19 C24 1.506(5) . ?
C20 C21 1.369(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.518(5) . ?
C24 C25 1.529(6) . ?
C24 C26 1.542(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.525(6) . ?
C27 C29 1.537(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 C35 1.474(4) . ?
C35 C36 1.375(5) . ?
C35 C40 1.385(5) . ?
C36 C37 1.389(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.373(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(5) . ?
C38 C41 1.492(4) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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 N31 128.81(10) . 2_566 ?
C1 Cu1 N30 126.04(10) . . ?
N31 Cu1 N30 105.14(10) 2_566 . ?
C1 N2 C3 111.3(2) . . ?
C1 N2 C6 126.1(2) . . ?
C3 N2 C6 122.2(2) . . ?
C1 N5 C4 111.7(2) . . ?
C1 N5 C18 125.6(2) . . ?
C4 N5 C18 122.7(2) . . ?
N31 N30 N34 109.3(2) . . ?
N31 N30 Cu1 126.83(19) . . ?
N34 N30 Cu1 123.74(19) . . ?
N30 N31 N32 109.4(2) . . ?
N30 N31 Cu1 127.68(19) . 2_566 ?
N32 N31 Cu1 122.83(19) . 2_566 ?
N31 N32 C33 104.3(2) . . ?
C33 N34 N30 104.5(2) . . ?
N5 C1 N2 103.4(2) . . ?
N5 C1 Cu1 128.6(2) . . ?
N2 C1 Cu1 127.9(2) . . ?
C4 C3 N2 107.3(3) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 106.2(3) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
C11 C6 C7 123.3(3) . . ?
C11 C6 N2 117.5(3) . . ?
C7 C6 N2 119.1(3) . . ?
C8 C7 C6 116.5(3) . . ?
C8 C7 C12 122.1(3) . . ?
C6 C7 C12 121.3(3) . . ?
C9 C8 C7 121.3(4) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C6 C11 C10 117.4(3) . . ?
C6 C11 C15 122.9(3) . . ?
C10 C11 C15 119.7(3) . . ?
C7 C12 C14 112.8(3) . . ?
C7 C12 C13 111.6(3) . . ?
C14 C12 C13 111.5(4) . . ?
C7 C12 H12 106.8 . . ?
C14 C12 H12 106.8 . . ?
C13 C12 H12 106.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.0(3) . . ?
C11 C15 C17 111.0(3) . . ?
C16 C15 C17 111.0(3) . . ?
C11 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.9(3) . . ?
C19 C18 N5 117.6(3) . . ?
C23 C18 N5 118.4(3) . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 C24 120.5(3) . . ?
C18 C19 C24 122.9(3) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 116.8(3) . . ?
C22 C23 C27 121.6(3) . . ?
C18 C23 C27 121.7(3) . . ?
C19 C24 C25 111.4(4) . . ?
C19 C24 C26 110.6(4) . . ?
C25 C24 C26 110.7(3) . . ?
C19 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 111.3(3) . . ?
C23 C27 C29 112.9(3) . . ?
C28 C27 C29 111.1(4) . . ?
C23 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N34 C33 N32 112.5(3) . . ?
N34 C33 C35 124.2(3) . . ?
N32 C33 C35 123.3(3) . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 C33 120.6(3) . . ?
C40 C35 C33 120.9(3) . . ?
C35 C36 C37 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 C41 119.5(3) . . ?
C37 C38 C41 121.1(3) . . ?
C38 C39 C40 120.9(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 120.3(3) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
F43 C41 F42 108.5(3) . . ?
F43 C41 F41 106.0(3) . . ?
F42 C41 F41 102.1(3) . . ?
F43 C41 C38 113.7(3) . . ?
F42 C41 C38 113.0(3) . . ?
F41 C41 C38 112.7(3) . . ?

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
N34 N30 N31 N32 -0.5(4) . . . . ?
Cu1 N30 N31 N32 175.4(2) . . . . ?
N34 N30 N31 Cu1 176.3(2) . . . 2_566 ?
Cu1 N30 N31 Cu1 -7.9(4) . . . 2_566 ?
N30 N31 N32 C33 0.5(4) . . . . ?
Cu1 N31 N32 C33 -176.4(2) 2_566 . . . ?
N31 N30 N34 C33 0.2(4) . . . . ?
Cu1 N30 N34 C33 -175.8(2) . . . . ?
C4 N5 C1 N2 0.2(3) . . . . ?
C18 N5 C1 N2 -179.3(2) . . . . ?
C4 N5 C1 Cu1 -177.7(2) . . . . ?
C18 N5 C1 Cu1 2.8(4) . . . . ?
C3 N2 C1 N5 -0.3(3) . . . . ?
C6 N2 C1 N5 172.3(3) . . . . ?
C3 N2 C1 Cu1 177.6(2) . . . . ?
C6 N2 C1 Cu1 -9.8(4) . . . . ?
N31 Cu1 C1 N5 -91.8(3) 2_566 . . . ?
N30 Cu1 C1 N5 86.8(3) . . . . ?
N31 Cu1 C1 N2 90.8(3) 2_566 . . . ?
N30 Cu1 C1 N2 -90.6(3) . . . . ?
C1 N2 C3 C4 0.3(4) . . . . ?
C6 N2 C3 C4 -172.6(3) . . . . ?
N2 C3 C4 N5 -0.2(4) . . . . ?
C1 N5 C4 C3 0.0(4) . . . . ?
C18 N5 C4 C3 179.5(3) . . . . ?
C1 N2 C6 C11 -99.4(4) . . . . ?
C3 N2 C6 C11 72.4(4) . . . . ?
C1 N2 C6 C7 83.5(4) . . . . ?
C3 N2 C6 C7 -104.6(3) . . . . ?
C11 C6 C7 C8 -1.8(5) . . . . ?
N2 C6 C7 C8 175.1(3) . . . . ?
C11 C6 C7 C12 178.9(3) . . . . ?
N2 C6 C7 C12 -4.2(5) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C12 C7 C8 C9 178.7(5) . . . . ?
C7 C8 C9 C10 2.4(8) . . . . ?
C8 C9 C10 C11 -1.9(8) . . . . ?
C7 C6 C11 C10 2.2(5) . . . . ?
N2 C6 C11 C10 -174.7(3) . . . . ?
C7 C6 C11 C15 -177.6(3) . . . . ?
N2 C6 C11 C15 5.5(5) . . . . ?
C9 C10 C11 C6 -0.3(7) . . . . ?
C9 C10 C11 C15 179.5(5) . . . . ?
C8 C7 C12 C14 29.0(6) . . . . ?
C6 C7 C12 C14 -151.8(4) . . . . ?
C8 C7 C12 C13 -97.5(5) . . . . ?
C6 C7 C12 C13 81.8(5) . . . . ?
C6 C11 C15 C16 -114.2(4) . . . . ?
C10 C11 C15 C16 66.1(5) . . . . ?
C6 C11 C15 C17 121.9(4) . . . . ?
C10 C11 C15 C17 -57.9(5) . . . . ?
C1 N5 C18 C19 -103.7(3) . . . . ?
C4 N5 C18 C19 76.9(4) . . . . ?
C1 N5 C18 C23 78.9(4) . . . . ?
C4 N5 C18 C23 -100.5(4) . . . . ?
C23 C18 C19 C20 1.4(5) . . . . ?
N5 C18 C19 C20 -175.9(3) . . . . ?
C23 C18 C19 C24 -177.7(3) . . . . ?
N5 C18 C19 C24 5.0(5) . . . . ?
C18 C19 C20 C21 -0.4(6) . . . . ?
C24 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C21 C22 C23 C18 0.5(6) . . . . ?
C21 C22 C23 C27 179.7(4) . . . . ?
C19 C18 C23 C22 -1.4(5) . . . . ?
N5 C18 C23 C22 175.8(3) . . . . ?
C19 C18 C23 C27 179.4(3) . . . . ?
N5 C18 C23 C27 -3.4(5) . . . . ?
C20 C19 C24 C25 63.6(5) . . . . ?
C18 C19 C24 C25 -117.3(4) . . . . ?
C20 C19 C24 C26 -60.0(5) . . . . ?
C18 C19 C24 C26 119.1(4) . . . . ?
C22 C23 C27 C28 -98.4(4) . . . . ?
C18 C23 C27 C28 80.7(4) . . . . ?
C22 C23 C27 C29 27.3(5) . . . . ?
C18 C23 C27 C29 -153.6(4) . . . . ?
N30 N34 C33 N32 0.1(4) . . . . ?
N30 N34 C33 C35 -179.1(3) . . . . ?
N31 N32 C33 N34 -0.4(4) . . . . ?
N31 N32 C33 C35 178.8(3) . . . . ?
N34 C33 C35 C36 -170.8(4) . . . . ?
N32 C33 C35 C36 10.0(6) . . . . ?
N34 C33 C35 C40 10.7(5) . . . . ?
N32 C33 C35 C40 -168.4(3) . . . . ?
C40 C35 C36 C37 -0.5(7) . . . . ?
C33 C35 C36 C37 -179.0(4) . . . . ?
C35 C36 C37 C38 1.9(8) . . . . ?
C36 C37 C38 C39 -2.3(7) . . . . ?
C36 C37 C38 C41 177.4(4) . . . . ?
C37 C38 C39 C40 1.2(6) . . . . ?
C41 C38 C39 C40 -178.5(3) . . . . ?
C38 C39 C40 C35 0.3(6) . . . . ?
C36 C35 C40 C39 -0.6(6) . . . . ?
C33 C35 C40 C39 177.9(3) . . . . ?
C39 C38 C41 F43 169.3(4) . . . . ?
C37 C38 C41 F43 -10.4(6) . . . . ?
C39 C38 C41 F42 -66.5(5) . . . . ?
C37 C38 C41 F42 113.8(4) . . . . ?
C39 C38 C41 F41 48.6(5) . . . . ?
C37 C38 C41 F41 -131.0(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1541286'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-26
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H41 Cu N4 O'
_chemical_formula_moiety         'C35 H41 Cu N4 O'
_chemical_formula_weight         597.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3577(9)
_cell_length_b                   12.3850(13)
_cell_length_c                   14.8513(15)
_cell_angle_alpha                109.819(3)
_cell_angle_beta                 95.017(2)
_cell_angle_gamma                97.3442(16)
_cell_volume                     1590.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5509
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.931

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            19699
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         1.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5767
_reflns_number_gt                5281
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.0980
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5767
_refine_ls_number_parameters     378
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.87398(2) 0.80366(2) 0.60868(2) 0.02482(11) Uani 1 1 d . . . . .
O33 O 0.68214(15) 0.76044(15) 0.25535(10) 0.0454(4) Uani 1 1 d . . . . .
N2 N 0.97210(15) 0.88497(12) 0.81437(10) 0.0210(3) Uani 1 1 d . . . . .
N5 N 1.12533(15) 0.79155(12) 0.73497(10) 0.0217(3) Uani 1 1 d . . . . .
N30 N 0.74717(18) 0.77848(15) 0.50055(12) 0.0329(4) Uani 1 1 d . . . . .
N32 N 0.55488(17) 0.70341(15) 0.36169(11) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.99551(19) 0.82644(14) 0.72243(12) 0.0208(3) Uani 1 1 d . . . . .
C3 C 1.08523(19) 0.88737(16) 0.88149(13) 0.0264(4) Uani 1 1 d . . . . .
H3 H 1.0937 0.9235 0.9497 0.032 Uiso 1 1 calc R U . . .
C4 C 1.18102(19) 0.82859(16) 0.83144(13) 0.0266(4) Uani 1 1 d . . . . .
H4 H 1.2704 0.8151 0.8576 0.032 Uiso 1 1 calc R U . . .
C6 C 0.85041(18) 0.94584(14) 0.83844(12) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.72674(19) 0.88841(15) 0.86024(13) 0.0258(4) Uani 1 1 d . . . . .
C8 C 0.6166(2) 0.95352(17) 0.88970(15) 0.0325(4) Uani 1 1 d . . . . .
H8 H 0.5318 0.9185 0.9066 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6288(2) 1.06775(17) 0.89471(15) 0.0355(4) Uani 1 1 d . . . . .
H9 H 0.5529 1.1104 0.9155 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7497(2) 1.12037(16) 0.86988(15) 0.0323(4) Uani 1 1 d . . . . .
H10 H 0.7551 1.1983 0.8718 0.039 Uiso 1 1 calc R U . . .
C11 C 0.86486(19) 1.06084(15) 0.84179(12) 0.0246(4) Uani 1 1 d . . . . .
C12 C 0.7060(2) 0.76008(16) 0.84691(14) 0.0305(4) Uani 1 1 d . . . . .
H12 H 0.8045 0.7378 0.8528 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6236(2) 0.7317(2) 0.92224(18) 0.0412(5) Uani 1 1 d . . . . .
H13A H 0.5227 0.7437 0.9126 0.049 Uiso 1 1 calc R U . . .
H13B H 0.6702 0.7829 0.9871 0.049 Uiso 1 1 calc R U . . .
H13C H 0.6249 0.6504 0.9156 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6263(3) 0.68691(19) 0.74498(17) 0.0462(5) Uani 1 1 d . . . . .
H14A H 0.6837 0.7004 0.6966 0.055 Uiso 1 1 calc R U . . .
H14B H 0.5308 0.7096 0.7367 0.055 Uiso 1 1 calc R U . . .
H14C H 0.6135 0.6042 0.7368 0.055 Uiso 1 1 calc R U . . .
C15 C 0.9958(2) 1.12020(16) 0.81249(14) 0.0291(4) Uani 1 1 d . . . . .
H15 H 1.0732 1.0704 0.8059 0.035 Uiso 1 1 calc R U . . .
C16 C 1.0577(2) 1.23985(19) 0.88865(17) 0.0441(5) Uani 1 1 d . . . . .
H16A H 1.0771 1.2322 0.9520 0.053 Uiso 1 1 calc R U . . .
H16B H 0.9871 1.2925 0.8914 0.053 Uiso 1 1 calc R U . . .
H16C H 1.1484 1.2714 0.8714 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9546(3) 1.1317(2) 0.71477(16) 0.0435(5) Uani 1 1 d . . . . .
H17A H 0.8739 1.1756 0.7186 0.052 Uiso 1 1 calc R U . . .
H17B H 0.9247 1.0540 0.6652 0.052 Uiso 1 1 calc R U . . .
H17C H 1.0386 1.1728 0.6978 0.052 Uiso 1 1 calc R U . . .
C18 C 1.19763(18) 0.72369(15) 0.65757(12) 0.0226(4) Uani 1 1 d . . . . .
C19 C 1.18727(19) 0.60456(15) 0.63985(12) 0.0250(4) Uani 1 1 d . . . . .
C20 C 1.2638(2) 0.54192(16) 0.56834(14) 0.0308(4) Uani 1 1 d . . . . .
H20 H 1.2626 0.4613 0.5559 0.037 Uiso 1 1 calc R U . . .
C21 C 1.3407(2) 0.59544(18) 0.51589(14) 0.0342(4) Uani 1 1 d . . . . .
H21 H 1.3905 0.5512 0.4668 0.041 Uiso 1 1 calc R U . . .
C22 C 1.3461(2) 0.71253(17) 0.53390(14) 0.0319(4) Uani 1 1 d . . . . .
H22 H 1.3985 0.7478 0.4962 0.038 Uiso 1 1 calc R U . . .
C23 C 1.27624(19) 0.78039(16) 0.60615(13) 0.0273(4) Uani 1 1 d . . . . .
C24 C 1.1021(2) 0.54365(16) 0.69625(14) 0.0290(4) Uani 1 1 d . . . . .
H24 H 1.0351 0.5955 0.7303 0.035 Uiso 1 1 calc R U . . .
C25 C 1.2038(3) 0.5228(2) 0.77200(17) 0.0473(6) Uani 1 1 d . . . . .
H25A H 1.2531 0.5977 0.8194 0.057 Uiso 1 1 calc R U . . .
H25B H 1.2764 0.4781 0.7406 0.057 Uiso 1 1 calc R U . . .
H25C H 1.1475 0.4790 0.8048 0.057 Uiso 1 1 calc R U . . .
C26 C 1.0097(3) 0.4271(2) 0.63022(17) 0.0458(5) Uani 1 1 d . . . . .
H26A H 1.0739 0.3729 0.5997 0.055 Uiso 1 1 calc R U . . .
H26B H 0.9462 0.4400 0.5801 0.055 Uiso 1 1 calc R U . . .
H26C H 0.9503 0.3940 0.6687 0.055 Uiso 1 1 calc R U . . .
C27 C 1.2891(2) 0.91008(17) 0.62488(15) 0.0371(5) Uani 1 1 d . . . . .
H27 H 1.2494 0.9471 0.6863 0.045 Uiso 1 1 calc R U . . .
C28 C 1.4492(3) 0.9670(2) 0.6373(2) 0.0537(6) Uani 1 1 d . . . . .
H28A H 1.4558 1.0516 0.6574 0.064 Uiso 1 1 calc R U . . .
H28B H 1.4874 0.9376 0.5757 0.064 Uiso 1 1 calc R U . . .
H28C H 1.5065 0.9479 0.6866 0.064 Uiso 1 1 calc R U . . .
C29 C 1.2001(3) 0.9313(2) 0.5437(2) 0.0580(7) Uani 1 1 d . . . . .
H29A H 1.0980 0.8964 0.5379 0.070 Uiso 1 1 calc R U . . .
H29B H 1.2376 0.8959 0.4828 0.070 Uiso 1 1 calc R U . . .
H29C H 1.2071 1.0152 0.5582 0.070 Uiso 1 1 calc R U . . .
C31 C 0.6609(2) 0.74599(16) 0.43137(13) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.57391(19) 0.71113(16) 0.27410(13) 0.0257(4) Uani 1 1 d . . . . .
C34 C 0.44578(19) 0.64866(15) 0.19724(12) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.4608(2) 0.63627(16) 0.10201(13) 0.0294(4) Uani 1 1 d . . . . .
H35 H 0.5498 0.6682 0.0874 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3476(2) 0.57792(18) 0.02890(14) 0.0353(4) Uani 1 1 d . . . . .
H36 H 0.3591 0.5688 -0.0361 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2173(2) 0.53262(17) 0.04983(15) 0.0375(5) Uani 1 1 d . . . . .
H37 H 0.1389 0.4932 -0.0006 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2012(2) 0.54460(18) 0.14387(15) 0.0376(5) Uani 1 1 d . . . . .
H38 H 0.1118 0.5131 0.1582 0.045 Uiso 1 1 calc R U . . .
C39 C 0.3158(2) 0.60277(17) 0.21779(15) 0.0322(4) Uani 1 1 d . . . . .
H39 H 0.3045 0.6109 0.2826 0.039 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N30 1.8212(16) . ?
Cu1 C1 1.8669(17) . ?
O33 C33 1.218(2) . ?
N2 C1 1.364(2) . ?
N2 C3 1.379(2) . ?
N2 C6 1.449(2) . ?
N5 C1 1.359(2) . ?
N5 C4 1.377(2) . ?
N5 C18 1.453(2) . ?
N30 C31 1.166(3) . ?
N32 C31 1.285(2) . ?
N32 C33 1.361(2) . ?
C3 C4 1.343(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.397(2) . ?
C6 C7 1.400(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.518(2) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C15 1.521(3) . ?
C12 C13 1.522(3) . ?
C12 C14 1.539(3) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.527(3) . ?
C15 C16 1.530(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.395(2) . ?
C18 C19 1.397(2) . ?
C19 C20 1.399(3) . ?
C19 C24 1.516(2) . ?
C20 C21 1.375(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C27 1.521(3) . ?
C24 C25 1.520(3) . ?
C24 C26 1.538(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.520(3) . ?
C27 C28 1.539(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C33 C34 1.505(2) . ?
C34 C39 1.379(3) . ?
C34 C35 1.392(3) . ?
C35 C36 1.377(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?

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
N30 Cu1 C1 176.86(7) . . ?
C1 N2 C3 111.44(14) . . ?
C1 N2 C6 124.40(14) . . ?
C3 N2 C6 123.96(14) . . ?
C1 N5 C4 111.29(14) . . ?
C1 N5 C18 125.07(14) . . ?
C4 N5 C18 123.64(14) . . ?
C31 N30 Cu1 170.04(16) . . ?
C31 N32 C33 118.99(17) . . ?
N5 C1 N2 103.63(14) . . ?
N5 C1 Cu1 129.84(13) . . ?
N2 C1 Cu1 126.53(12) . . ?
C4 C3 N2 106.49(15) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 107.14(15) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C11 C6 C7 123.29(15) . . ?
C11 C6 N2 117.90(15) . . ?
C7 C6 N2 118.78(15) . . ?
C8 C7 C6 116.59(16) . . ?
C8 C7 C12 120.55(16) . . ?
C6 C7 C12 122.74(15) . . ?
C9 C8 C7 121.30(18) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 120.60(17) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.89(18) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 117.28(17) . . ?
C6 C11 C15 122.88(15) . . ?
C10 C11 C15 119.79(16) . . ?
C7 C12 C13 113.06(16) . . ?
C7 C12 C14 109.90(16) . . ?
C13 C12 C14 109.65(17) . . ?
C7 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 110.17(16) . . ?
C11 C15 C16 111.63(16) . . ?
C17 C15 C16 110.17(17) . . ?
C11 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.22(15) . . ?
C23 C18 N5 118.86(15) . . ?
C19 C18 N5 117.90(15) . . ?
C18 C19 C20 116.99(16) . . ?
C18 C19 C24 122.92(15) . . ?
C20 C19 C24 120.06(16) . . ?
C21 C20 C19 120.91(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.54(17) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 121.32(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 116.98(16) . . ?
C22 C23 C27 119.17(17) . . ?
C18 C23 C27 123.85(16) . . ?
C19 C24 C25 110.71(16) . . ?
C19 C24 C26 112.19(16) . . ?
C25 C24 C26 109.33(17) . . ?
C19 C24 H24 108.2 . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 110.70(19) . . ?
C29 C27 C28 110.45(19) . . ?
C23 C27 C28 111.04(17) . . ?
C29 C27 H27 108.2 . . ?
C23 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 C31 N32 172.0(2) . . ?
O33 C33 N32 125.92(17) . . ?
O33 C33 C34 120.87(16) . . ?
N32 C33 C34 113.19(15) . . ?
C39 C34 C35 119.34(17) . . ?
C39 C34 C33 122.44(16) . . ?
C35 C34 C33 118.22(16) . . ?
C36 C35 C34 120.37(19) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.12(19) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.95(18) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.06(19) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 C38 120.15(18) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N5 C1 N2 -0.73(19) . . . . ?
C18 N5 C1 N2 179.15(15) . . . . ?
C4 N5 C1 Cu1 178.80(13) . . . . ?
C18 N5 C1 Cu1 -1.3(3) . . . . ?
C3 N2 C1 N5 0.80(19) . . . . ?
C6 N2 C1 N5 175.70(14) . . . . ?
C3 N2 C1 Cu1 -178.75(13) . . . . ?
C6 N2 C1 Cu1 -3.8(2) . . . . ?
C1 N2 C3 C4 -0.6(2) . . . . ?
C6 N2 C3 C4 -175.52(16) . . . . ?
N2 C3 C4 N5 0.1(2) . . . . ?
C1 N5 C4 C3 0.4(2) . . . . ?
C18 N5 C4 C3 -179.48(16) . . . . ?
C1 N2 C6 C11 -86.2(2) . . . . ?
C3 N2 C6 C11 88.1(2) . . . . ?
C1 N2 C6 C7 95.9(2) . . . . ?
C3 N2 C6 C7 -89.8(2) . . . . ?
C11 C6 C7 C8 -2.2(3) . . . . ?
N2 C6 C7 C8 175.56(16) . . . . ?
C11 C6 C7 C12 173.85(17) . . . . ?
N2 C6 C7 C12 -8.4(2) . . . . ?
C6 C7 C8 C9 1.4(3) . . . . ?
C12 C7 C8 C9 -174.74(19) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C7 C6 C11 C10 1.0(3) . . . . ?
N2 C6 C11 C10 -176.82(16) . . . . ?
C7 C6 C11 C15 -176.41(16) . . . . ?
N2 C6 C11 C15 5.8(2) . . . . ?
C9 C10 C11 C6 1.1(3) . . . . ?
C9 C10 C11 C15 178.61(18) . . . . ?
C8 C7 C12 C13 -37.7(3) . . . . ?
C6 C7 C12 C13 146.38(18) . . . . ?
C8 C7 C12 C14 85.2(2) . . . . ?
C6 C7 C12 C14 -90.7(2) . . . . ?
C6 C11 C15 C17 106.0(2) . . . . ?
C10 C11 C15 C17 -71.3(2) . . . . ?
C6 C11 C15 C16 -131.24(19) . . . . ?
C10 C11 C15 C16 51.4(2) . . . . ?
C1 N5 C18 C23 80.1(2) . . . . ?
C4 N5 C18 C23 -100.0(2) . . . . ?
C1 N5 C18 C19 -101.27(19) . . . . ?
C4 N5 C18 C19 78.6(2) . . . . ?
C23 C18 C19 C20 1.7(3) . . . . ?
N5 C18 C19 C20 -176.83(15) . . . . ?
C23 C18 C19 C24 179.77(16) . . . . ?
N5 C18 C19 C24 1.2(2) . . . . ?
C18 C19 C20 C21 -2.4(3) . . . . ?
C24 C19 C20 C21 179.48(17) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C21 C22 C23 C18 -1.6(3) . . . . ?
C21 C22 C23 C27 178.33(19) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
N5 C18 C23 C22 178.80(16) . . . . ?
C19 C18 C23 C27 -179.71(17) . . . . ?
N5 C18 C23 C27 -1.2(3) . . . . ?
C18 C19 C24 C25 -101.5(2) . . . . ?
C20 C19 C24 C25 76.5(2) . . . . ?
C18 C19 C24 C26 136.06(19) . . . . ?
C20 C19 C24 C26 -46.0(2) . . . . ?
C22 C23 C27 C29 72.3(2) . . . . ?
C18 C23 C27 C29 -107.7(2) . . . . ?
C22 C23 C27 C28 -50.7(3) . . . . ?
C18 C23 C27 C28 129.2(2) . . . . ?
C31 N32 C33 O33 -3.7(3) . . . . ?
C31 N32 C33 C34 174.97(15) . . . . ?
O33 C33 C34 C39 -172.82(18) . . . . ?
N32 C33 C34 C39 8.4(2) . . . . ?
O33 C33 C34 C35 7.8(3) . . . . ?
N32 C33 C34 C35 -170.90(16) . . . . ?
C39 C34 C35 C36 -0.6(3) . . . . ?
C33 C34 C35 C36 178.81(17) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C35 C34 C39 C38 0.1(3) . . . . ?
C33 C34 C39 C38 -179.24(17) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/pentane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1541287'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-26
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C55 H72 Cu2 F3 N7 O3 S'
_chemical_formula_moiety         'C54 H72 Cu2 N7, C F3 O3 S'
_chemical_formula_weight         1095.37
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pna21
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   40.859(11)
_cell_length_b                   10.950(3)
_cell_length_c                   12.792(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5723(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2516
_cell_measurement_theta_min      1.90
_cell_measurement_theta_max      21.00
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2304.00
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.983

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            111777
_diffrn_reflns_av_R_equivalents  0.2086
_diffrn_reflns_theta_max         25.370
_diffrn_reflns_theta_min         1.878
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10471
_reflns_number_gt                5911
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.907
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1705
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2357
_refine_ls_wR_factor_gt          0.2002
_refine_ls_number_restraints     65
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10471
_refine_ls_number_parameters     656
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0862P)²+20.1011P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1879 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.352(13)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.64511(4) 0.60004(15) 0.40548(16) 0.0462(4) Uani 1 1 d . . . . .
Cu41 Cu 0.51953(4) 0.41186(15) 0.40146(18) 0.0522(5) Uani 1 1 d . . . . .
S71 S 0.34448(14) 0.8625(5) 0.4431(4) 0.0784(15) Uani 1 1 d D U . . .
F71 F 0.3652(4) 1.0672(13) 0.3786(16) 0.154(6) Uani 1 1 d D U . . .
F72 F 0.3809(6) 0.915(2) 0.2934(19) 0.206(8) Uani 1 1 d D U . . .
F73 F 0.4021(4) 0.9363(19) 0.4492(19) 0.215(9) Uani 1 1 d D U . . .
O71 O 0.3583(3) 0.7455(10) 0.4529(10) 0.076(3) Uani 1 1 d D U . . .
O72 O 0.3383(6) 0.9145(15) 0.5417(14) 0.153(7) Uani 1 1 d D U . . .
O73 O 0.3188(3) 0.8827(15) 0.3712(13) 0.119(5) Uani 1 1 d D U . . .
N2 N 0.7136(3) 0.6249(10) 0.3371(8) 0.031(3) Uani 1 1 d . . . . .
N5 N 0.7102(3) 0.5689(10) 0.4967(8) 0.032(3) Uani 1 1 d . . . . .
N30 N 0.6010(3) 0.6023(14) 0.3886(13) 0.072(4) Uani 1 1 d . . . . .
N31 N 0.5752(3) 0.5684(10) 0.4046(13) 0.051(3) Uani 1 1 d . . . . .
N32 N 0.5482(3) 0.5439(12) 0.4191(14) 0.070(4) Uani 1 1 d . . . . .
N42 N 0.4616(3) 0.2480(10) 0.3862(10) 0.043(3) Uani 1 1 d . . . . .
N45 N 0.5064(3) 0.1725(11) 0.3259(10) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.6913(3) 0.5987(11) 0.4171(11) 0.035(3) Uani 1 1 d . . . . .
C3 C 0.7442(3) 0.6140(11) 0.3740(10) 0.033(3) Uani 1 1 d . . . . .
H3 H 0.7637 0.6288 0.3353 0.040 Uiso 1 1 calc R U . . .
C4 C 0.7429(4) 0.5791(12) 0.4738(10) 0.040(4) Uani 1 1 d . . . . .
H4 H 0.7608 0.5644 0.5195 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7027(3) 0.6652(14) 0.2372(10) 0.038(3) Uani 1 1 d . . . . .
C7 C 0.6973(4) 0.7864(15) 0.2212(11) 0.044(4) Uani 1 1 d . . . . .
C8 C 0.6846(5) 0.8243(18) 0.1205(12) 0.067(5) Uani 1 1 d . . . . .
H8 H 0.6790 0.9070 0.1067 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6811(5) 0.737(2) 0.0473(14) 0.081(6) Uani 1 1 d . . . . .
H9 H 0.6733 0.7599 -0.0197 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6881(5) 0.6188(18) 0.0637(14) 0.067(5) Uani 1 1 d . . . . .
H10 H 0.6854 0.5627 0.0078 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6988(4) 0.5772(15) 0.1557(11) 0.044(4) Uani 1 1 d . . . . .
C12 C 0.7005(4) 0.8802(13) 0.3114(12) 0.054(4) Uani 1 1 d . . . . .
H12 H 0.7109 0.8394 0.3729 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7240(6) 0.9876(19) 0.2713(18) 0.095(7) Uani 1 1 d . . . . .
H13A H 0.7191 1.0627 0.3099 0.114 Uiso 1 1 calc R U . . .
H13B H 0.7203 1.0012 0.1965 0.114 Uiso 1 1 calc R U . . .
H13C H 0.7469 0.9644 0.2828 0.114 Uiso 1 1 calc R U . . .
C14 C 0.6686(5) 0.9319(17) 0.3439(17) 0.091(7) Uani 1 1 d . . . . .
H14A H 0.6533 0.8653 0.3594 0.109 Uiso 1 1 calc R U . . .
H14B H 0.6597 0.9823 0.2873 0.109 Uiso 1 1 calc R U . . .
H14C H 0.6716 0.9822 0.4065 0.109 Uiso 1 1 calc R U . . .
C15 C 0.7060(4) 0.4466(14) 0.1710(10) 0.044(4) Uani 1 1 d . . . . .
H15 H 0.7217 0.4413 0.2306 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7223(5) 0.3849(18) 0.0781(15) 0.080(6) Uani 1 1 d . . . . .
H16A H 0.7433 0.4250 0.0636 0.096 Uiso 1 1 calc R U . . .
H16B H 0.7081 0.3913 0.0167 0.096 Uiso 1 1 calc R U . . .
H16C H 0.7262 0.2986 0.0944 0.096 Uiso 1 1 calc R U . . .
C17 C 0.6768(5) 0.3726(17) 0.2011(16) 0.070(5) Uani 1 1 d . . . . .
H17A H 0.6606 0.3747 0.1444 0.084 Uiso 1 1 calc R U . . .
H17B H 0.6670 0.4067 0.2648 0.084 Uiso 1 1 calc R U . . .
H17C H 0.6834 0.2880 0.2140 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6972(3) 0.5341(13) 0.5984(11) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.6901(4) 0.6231(15) 0.6724(11) 0.050(4) Uani 1 1 d . . . . .
C20 C 0.6785(5) 0.5772(19) 0.7694(13) 0.070(6) Uani 1 1 d . . . . .
H20 H 0.6731 0.6337 0.8231 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6748(4) 0.4589(18) 0.7882(14) 0.067(5) Uani 1 1 d . . . . .
H21 H 0.6670 0.4327 0.8546 0.081 Uiso 1 1 calc R U . . .
C22 C 0.6821(5) 0.3729(18) 0.7123(14) 0.069(5) Uani 1 1 d . . . . .
H22 H 0.6791 0.2887 0.7275 0.082 Uiso 1 1 calc R U . . .
C23 C 0.6938(4) 0.4068(14) 0.6136(13) 0.048(4) Uani 1 1 d . . . . .
C24 C 0.6930(5) 0.7581(17) 0.6504(13) 0.062(5) Uani 1 1 d . . . . .
H24 H 0.7066 0.7673 0.5859 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7114(5) 0.8260(19) 0.7416(14) 0.085(7) Uani 1 1 d . . . . .
H25A H 0.7316 0.7820 0.7584 0.101 Uiso 1 1 calc R U . . .
H25B H 0.6974 0.8289 0.8036 0.101 Uiso 1 1 calc R U . . .
H25C H 0.7168 0.9094 0.7196 0.101 Uiso 1 1 calc R U . . .
C26 C 0.6609(6) 0.8149(17) 0.6289(17) 0.082(6) Uani 1 1 d . . . . .
H26A H 0.6476 0.8142 0.6927 0.099 Uiso 1 1 calc R U . . .
H26B H 0.6497 0.7690 0.5739 0.099 Uiso 1 1 calc R U . . .
H26C H 0.6642 0.8994 0.6059 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6990(4) 0.3126(14) 0.5318(12) 0.054(4) Uani 1 1 d . . . . .
H27 H 0.7100 0.3525 0.4709 0.065 Uiso 1 1 calc R U . . .
C28 C 0.7203(6) 0.2066(19) 0.567(2) 0.112(10) Uani 1 1 d . . . . .
H28A H 0.7084 0.1582 0.6195 0.135 Uiso 1 1 calc R U . . .
H28B H 0.7405 0.2383 0.5985 0.135 Uiso 1 1 calc R U . . .
H28C H 0.7257 0.1549 0.5073 0.135 Uiso 1 1 calc R U . . .
C29 C 0.6662(5) 0.2616(18) 0.4943(16) 0.083(6) Uani 1 1 d . . . . .
H29A H 0.6527 0.3282 0.4667 0.099 Uiso 1 1 calc R U . . .
H29B H 0.6548 0.2228 0.5531 0.099 Uiso 1 1 calc R U . . .
H29C H 0.6700 0.2010 0.4393 0.099 Uiso 1 1 calc R U . . .
C41 C 0.4935(3) 0.2736(12) 0.3728(10) 0.040(4) Uani 1 1 d . . . . .
C43 C 0.4543(5) 0.1344(15) 0.3437(15) 0.068(5) Uani 1 1 d . . . . .
H43 H 0.4333 0.0975 0.3401 0.082 Uiso 1 1 calc R U . . .
C44 C 0.4813(4) 0.0886(15) 0.3102(15) 0.063(5) Uani 1 1 d . . . . .
H44 H 0.4837 0.0100 0.2796 0.075 Uiso 1 1 calc R U . . .
C46 C 0.4389(3) 0.3355(12) 0.4321(10) 0.038(3) Uani 1 1 d . . . . .
C47 C 0.4267(3) 0.4310(14) 0.3720(11) 0.047(4) Uani 1 1 d . . . . .
C48 C 0.4056(3) 0.5096(13) 0.4099(18) 0.061(4) Uani 1 1 d . . . . .
H48 H 0.3979 0.5751 0.3678 0.073 Uiso 1 1 calc R U . . .
C49 C 0.3939(4) 0.4956(16) 0.5176(14) 0.059(4) Uani 1 1 d . . . . .
H49 H 0.3794 0.5535 0.5479 0.071 Uiso 1 1 calc R U . . .
C50 C 0.4048(4) 0.3941(17) 0.5740(16) 0.068(5) Uani 1 1 d . . . . .
H50 H 0.3962 0.3798 0.6419 0.082 Uiso 1 1 calc R U . . .
C51 C 0.4284(4) 0.3121(14) 0.5334(13) 0.059(4) Uani 1 1 d . . . . .
C52 C 0.4378(5) 0.4491(17) 0.2568(13) 0.064(5) Uani 1 1 d . . . . .
H52 H 0.4560 0.3910 0.2406 0.076 Uiso 1 1 calc R U . . .
C53 C 0.4122(7) 0.431(4) 0.1872(17) 0.21(2) Uani 1 1 d . . . . .
H53A H 0.4194 0.3759 0.1310 0.247 Uiso 1 1 calc R U . . .
H53B H 0.4055 0.5090 0.1572 0.247 Uiso 1 1 calc R U . . .
H53C H 0.3936 0.3936 0.2241 0.247 Uiso 1 1 calc R U . . .
C54 C 0.4495(8) 0.579(3) 0.241(2) 0.138(11) Uani 1 1 d . . . . .
H54A H 0.4336 0.6359 0.2709 0.165 Uiso 1 1 calc R U . . .
H54B H 0.4518 0.5951 0.1658 0.165 Uiso 1 1 calc R U . . .
H54C H 0.4708 0.5897 0.2752 0.165 Uiso 1 1 calc R U . . .
C55 C 0.4411(5) 0.2102(15) 0.5999(13) 0.063(5) Uani 1 1 d . . . . .
H55 H 0.4493 0.1464 0.5504 0.076 Uiso 1 1 calc R U . . .
C56 C 0.4163(6) 0.1485(17) 0.6677(15) 0.085(6) Uani 1 1 d . . . . .
H56A H 0.4003 0.1060 0.6236 0.103 Uiso 1 1 calc R U . . .
H56B H 0.4051 0.2096 0.7106 0.103 Uiso 1 1 calc R U . . .
H56C H 0.4273 0.0893 0.7132 0.103 Uiso 1 1 calc R U . . .
C57 C 0.4698(5) 0.249(2) 0.6615(16) 0.082(6) Uani 1 1 d . . . . .
H57A H 0.4644 0.3237 0.7005 0.099 Uiso 1 1 calc R U . . .
H57B H 0.4882 0.2661 0.6142 0.099 Uiso 1 1 calc R U . . .
H57C H 0.4760 0.1846 0.7105 0.099 Uiso 1 1 calc R U . . .
C58 C 0.5396(4) 0.1620(13) 0.2943(13) 0.048(4) Uani 1 1 d . . . . .
C59 C 0.5481(4) 0.2071(16) 0.1926(14) 0.056(5) Uani 1 1 d . . . . .
C60 C 0.5802(4) 0.2074(15) 0.1654(13) 0.052(4) Uani 1 1 d . . . . .
H60 H 0.5866 0.2340 0.0978 0.063 Uiso 1 1 calc R U . . .
C61 C 0.6032(4) 0.1690(15) 0.2361(16) 0.062(5) Uani 1 1 d . . . . .
H61 H 0.6256 0.1707 0.2161 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5953(4) 0.1282(15) 0.3345(16) 0.064(5) Uani 1 1 d . . . . .
H62 H 0.6119 0.1041 0.3822 0.077 Uiso 1 1 calc R U . . .
C63 C 0.5622(4) 0.1227(16) 0.3631(13) 0.054(4) Uani 1 1 d . . . . .
C64 C 0.5212(5) 0.2517(17) 0.1181(13) 0.066(5) Uani 1 1 d . . . . .
H64 H 0.4994 0.2295 0.1478 0.080 Uiso 1 1 calc R U . . .
C65 C 0.5245(6) 0.195(3) 0.0091(16) 0.120(9) Uani 1 1 d . . . . .
H65A H 0.5230 0.1055 0.0147 0.144 Uiso 1 1 calc R U . . .
H65B H 0.5457 0.2171 -0.0212 0.144 Uiso 1 1 calc R U . . .
H65C H 0.5068 0.2247 -0.0360 0.144 Uiso 1 1 calc R U . . .
C66 C 0.5229(6) 0.392(2) 0.1043(16) 0.092(7) Uani 1 1 d . . . . .
H66A H 0.5447 0.4151 0.0800 0.110 Uiso 1 1 calc R U . . .
H66B H 0.5184 0.4316 0.1714 0.110 Uiso 1 1 calc R U . . .
H66C H 0.5065 0.4176 0.0528 0.110 Uiso 1 1 calc R U . . .
C67 C 0.5543(5) 0.0710(17) 0.4730(14) 0.068(5) Uani 1 1 d . . . . .
H67 H 0.5299 0.0671 0.4783 0.081 Uiso 1 1 calc R U . . .
C68 C 0.5666(7) -0.060(2) 0.480(2) 0.121(9) Uani 1 1 d . . . . .
H68A H 0.5555 -0.1026 0.5369 0.146 Uiso 1 1 calc R U . . .
H68B H 0.5903 -0.0604 0.4924 0.146 Uiso 1 1 calc R U . . .
H68C H 0.5620 -0.1025 0.4135 0.146 Uiso 1 1 calc R U . . .
C69 C 0.5659(7) 0.158(2) 0.5603(16) 0.112(9) Uani 1 1 d . . . . .
H69A H 0.5899 0.1592 0.5622 0.135 Uiso 1 1 calc R U . . .
H69B H 0.5575 0.1294 0.6277 0.135 Uiso 1 1 calc R U . . .
H69C H 0.5577 0.2405 0.5464 0.135 Uiso 1 1 calc R U . . .
C71 C 0.3739(5) 0.952(2) 0.390(2) 0.135(6) Uani 1 1 d D U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N30 1.814(14) . ?
Cu1 C1 1.894(12) . ?
Cu41 N32 1.875(14) . ?
Cu41 C41 1.886(14) . ?
S71 O71 1.406(11) . ?
S71 O72 1.407(16) . ?
S71 O73 1.411(13) . ?
S71 C71 1.69(2) . ?
F71 C71 1.317(19) . ?
F72 C71 1.33(2) . ?
F73 C71 1.39(2) . ?
N2 C3 1.343(16) . ?
N2 C1 1.399(17) . ?
N2 C6 1.424(17) . ?
N5 C1 1.316(17) . ?
N5 C4 1.374(19) . ?
N5 C18 1.455(17) . ?
N30 N31 1.138(16) . ?
N31 N32 1.149(16) . ?
N42 C41 1.343(16) . ?
N42 C43 1.39(2) . ?
N42 C46 1.459(17) . ?
N45 C41 1.365(17) . ?
N45 C44 1.393(19) . ?
N45 C58 1.420(19) . ?
C3 C4 1.334(19) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.36(2) . ?
C6 C11 1.43(2) . ?
C7 C8 1.45(2) . ?
C7 C12 1.55(2) . ?
C8 C9 1.35(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.34(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.33(2) . ?
C10 H10 0.9500 . ?
C11 C15 1.47(2) . ?
C12 C14 1.48(2) . ?
C12 C13 1.60(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.49(2) . ?
C15 C16 1.52(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.39(2) . ?
C18 C23 1.41(2) . ?
C19 C20 1.42(2) . ?
C19 C24 1.51(2) . ?
C20 C21 1.33(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.48(2) . ?
C24 C26 1.48(3) . ?
C24 C25 1.58(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.52(2) . ?
C27 C29 1.53(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C43 C44 1.29(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C51 1.39(2) . ?
C46 C47 1.391(19) . ?
C47 C48 1.31(2) . ?
C47 C52 1.55(2) . ?
C48 C49 1.47(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.40(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.42(2) . ?
C50 H50 0.9500 . ?
C51 C55 1.50(2) . ?
C52 C53 1.39(3) . ?
C52 C54 1.51(3) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.48(2) . ?
C55 C56 1.50(2) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.34(2) . ?
C58 C59 1.43(2) . ?
C59 C60 1.36(2) . ?
C59 C64 1.53(2) . ?
C60 C61 1.37(2) . ?
C60 H60 0.9500 . ?
C61 C62 1.37(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.40(2) . ?
C62 H62 0.9500 . ?
C63 C67 1.55(2) . ?
C64 C65 1.53(3) . ?
C64 C66 1.55(3) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.53(3) . ?
C67 C69 1.54(3) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
N30 Cu1 C1 177.7(7) . . ?
N32 Cu41 C41 174.2(6) . . ?
O71 S71 O72 111.2(10) . . ?
O71 S71 O73 120.0(9) . . ?
O72 S71 O73 112.7(13) . . ?
O71 S71 C71 106.2(10) . . ?
O72 S71 C71 104.8(14) . . ?
O73 S71 C71 99.9(11) . . ?
C3 N2 C1 109.3(11) . . ?
C3 N2 C6 129.4(11) . . ?
C1 N2 C6 121.2(11) . . ?
C1 N5 C4 112.6(11) . . ?
C1 N5 C18 122.9(11) . . ?
C4 N5 C18 124.4(11) . . ?
N31 N30 Cu1 153.6(15) . . ?
N30 N31 N32 174.3(15) . . ?
N31 N32 Cu41 139.5(12) . . ?
C41 N42 C43 110.3(12) . . ?
C41 N42 C46 122.1(11) . . ?
C43 N42 C46 127.4(12) . . ?
C41 N45 C44 108.2(12) . . ?
C41 N45 C58 124.1(12) . . ?
C44 N45 C58 127.6(13) . . ?
N5 C1 N2 103.7(10) . . ?
N5 C1 Cu1 130.2(10) . . ?
N2 C1 Cu1 126.1(10) . . ?
C4 C3 N2 108.9(14) . . ?
C4 C3 H3 125.6 . . ?
N2 C3 H3 125.6 . . ?
C3 C4 N5 105.4(13) . . ?
C3 C4 H4 127.3 . . ?
N5 C4 H4 127.3 . . ?
C7 C6 N2 119.2(13) . . ?
C7 C6 C11 122.0(13) . . ?
N2 C6 C11 118.7(12) . . ?
C6 C7 C8 118.1(14) . . ?
C6 C7 C12 121.4(13) . . ?
C8 C7 C12 120.1(14) . . ?
C9 C8 C7 116.8(17) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
C10 C9 C8 123.7(18) . . ?
C10 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C11 C10 C9 122.5(18) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C6 116.7(15) . . ?
C10 C11 C15 120.9(14) . . ?
C6 C11 C15 122.4(13) . . ?
C14 C12 C7 112.8(16) . . ?
C14 C12 C13 109.7(14) . . ?
C7 C12 C13 107.3(13) . . ?
C14 C12 H12 109.0 . . ?
C7 C12 H12 109.0 . . ?
C13 C12 H12 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 113.6(15) . . ?
C11 C15 C16 114.6(14) . . ?
C17 C15 C16 108.2(14) . . ?
C11 C15 H15 106.6 . . ?
C17 C15 H15 106.6 . . ?
C16 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 125.2(14) . . ?
C19 C18 N5 120.1(12) . . ?
C23 C18 N5 114.7(13) . . ?
C18 C19 C20 114.7(15) . . ?
C18 C19 C24 122.9(13) . . ?
C20 C19 C24 122.4(15) . . ?
C21 C20 C19 122.8(17) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 120.8(16) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 121.7(16) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C18 114.8(15) . . ?
C22 C23 C27 120.0(15) . . ?
C18 C23 C27 125.0(14) . . ?
C26 C24 C19 112.2(15) . . ?
C26 C24 C25 111.3(16) . . ?
C19 C24 C25 111.2(16) . . ?
C26 C24 H24 107.3 . . ?
C19 C24 H24 107.3 . . ?
C25 C24 H24 107.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 113.6(14) . . ?
C23 C27 C29 110.5(15) . . ?
C28 C27 C29 108.4(15) . . ?
C23 C27 H27 108.0 . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N42 C41 N45 105.2(12) . . ?
N42 C41 Cu41 133.6(10) . . ?
N45 C41 Cu41 121.2(10) . . ?
C44 C43 N42 107.1(15) . . ?
C44 C43 H43 126.4 . . ?
N42 C43 H43 126.4 . . ?
C43 C44 N45 109.1(15) . . ?
C43 C44 H44 125.5 . . ?
N45 C44 H44 125.5 . . ?
C51 C46 C47 122.9(13) . . ?
C51 C46 N42 116.8(13) . . ?
C47 C46 N42 120.1(11) . . ?
C48 C47 C46 121.7(15) . . ?
C48 C47 C52 117.3(16) . . ?
C46 C47 C52 121.0(13) . . ?
C47 C48 C49 119.6(16) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 117.6(15) . . ?
C50 C49 H49 121.2 . . ?
C48 C49 H49 121.2 . . ?
C49 C50 C51 122.1(17) . . ?
C49 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C46 C51 C50 115.8(15) . . ?
C46 C51 C55 124.2(15) . . ?
C50 C51 C55 120.0(16) . . ?
C53 C52 C54 107(3) . . ?
C53 C52 C47 111.7(17) . . ?
C54 C52 C47 109.9(16) . . ?
C53 C52 H52 109.5 . . ?
C54 C52 H52 109.5 . . ?
C47 C52 H52 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 111.2(16) . . ?
C57 C55 C51 111.2(15) . . ?
C56 C55 C51 115.6(17) . . ?
C57 C55 H55 106.0 . . ?
C56 C55 H55 106.0 . . ?
C51 C55 H55 106.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 N45 119.6(14) . . ?
C63 C58 C59 122.7(15) . . ?
N45 C58 C59 117.4(15) . . ?
C60 C59 C58 117.8(16) . . ?
C60 C59 C64 122.1(17) . . ?
C58 C59 C64 120.1(15) . . ?
C59 C60 C61 119.6(17) . . ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
C60 C61 C62 122.8(16) . . ?
C60 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C61 C62 C63 118.7(18) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C58 C63 C62 118.4(17) . . ?
C58 C63 C67 124.7(16) . . ?
C62 C63 C67 116.9(17) . . ?
C59 C64 C65 111.9(16) . . ?
C59 C64 C66 110.9(16) . . ?
C65 C64 C66 107.3(17) . . ?
C59 C64 H64 108.9 . . ?
C65 C64 H64 108.9 . . ?
C66 C64 H64 108.9 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C69 116(2) . . ?
C68 C67 C63 109.0(17) . . ?
C69 C67 C63 111.6(14) . . ?
C68 C67 H67 106.5 . . ?
C69 C67 H67 106.5 . . ?
C63 C67 H67 106.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F71 C71 F72 104(2) . . ?
F71 C71 F73 114(2) . . ?
F72 C71 F73 107(2) . . ?
F71 C71 S71 114.0(17) . . ?
F72 C71 S71 110.7(19) . . ?
F73 C71 S71 107.1(15) . . ?

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
C4 N5 C1 N2 2.4(15) . . . . ?
C18 N5 C1 N2 -180.0(10) . . . . ?
C4 N5 C1 Cu1 179.5(10) . . . . ?
C18 N5 C1 Cu1 -2.8(19) . . . . ?
C3 N2 C1 N5 -2.3(14) . . . . ?
C6 N2 C1 N5 -178.0(11) . . . . ?
C3 N2 C1 Cu1 -179.6(9) . . . . ?
C6 N2 C1 Cu1 4.7(17) . . . . ?
C1 N2 C3 C4 1.4(14) . . . . ?
C6 N2 C3 C4 176.6(13) . . . . ?
N2 C3 C4 N5 0.1(14) . . . . ?
C1 N5 C4 C3 -1.6(15) . . . . ?
C18 N5 C4 C3 -179.2(12) . . . . ?
C3 N2 C6 C7 -88.3(17) . . . . ?
C1 N2 C6 C7 86.4(17) . . . . ?
C3 N2 C6 C11 89.7(18) . . . . ?
C1 N2 C6 C11 -95.6(15) . . . . ?
N2 C6 C7 C8 -176.9(13) . . . . ?
C11 C6 C7 C8 5(2) . . . . ?
N2 C6 C7 C12 -4(2) . . . . ?
C11 C6 C7 C12 177.8(14) . . . . ?
C6 C7 C8 C9 -4(2) . . . . ?
C12 C7 C8 C9 -177.0(16) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C6 -1(3) . . . . ?
C9 C10 C11 C15 179.5(19) . . . . ?
C7 C6 C11 C10 -3(2) . . . . ?
N2 C6 C11 C10 179.3(15) . . . . ?
C7 C6 C11 C15 177.1(15) . . . . ?
N2 C6 C11 C15 -1(2) . . . . ?
C6 C7 C12 C14 -110.1(17) . . . . ?
C8 C7 C12 C14 62(2) . . . . ?
C6 C7 C12 C13 129.0(16) . . . . ?
C8 C7 C12 C13 -59(2) . . . . ?
C10 C11 C15 C17 -86(2) . . . . ?
C6 C11 C15 C17 93.9(18) . . . . ?
C10 C11 C15 C16 39(2) . . . . ?
C6 C11 C15 C16 -141.0(15) . . . . ?
C1 N5 C18 C19 -86.6(17) . . . . ?
C4 N5 C18 C19 90.7(18) . . . . ?
C1 N5 C18 C23 95.0(16) . . . . ?
C4 N5 C18 C23 -87.7(16) . . . . ?
C23 C18 C19 C20 0(3) . . . . ?
N5 C18 C19 C20 -178.4(15) . . . . ?
C23 C18 C19 C24 -177.6(17) . . . . ?
N5 C18 C19 C24 4(2) . . . . ?
C18 C19 C20 C21 0(3) . . . . ?
C24 C19 C20 C21 177.7(19) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C20 C21 C22 C23 1(3) . . . . ?
C21 C22 C23 C18 0(3) . . . . ?
C21 C22 C23 C27 -175.4(16) . . . . ?
C19 C18 C23 C22 0(2) . . . . ?
N5 C18 C23 C22 178.6(13) . . . . ?
C19 C18 C23 C27 174.9(16) . . . . ?
N5 C18 C23 C27 -7(2) . . . . ?
C18 C19 C24 C26 101.1(19) . . . . ?
C20 C19 C24 C26 -76(2) . . . . ?
C18 C19 C24 C25 -133.4(17) . . . . ?
C20 C19 C24 C25 49(2) . . . . ?
C22 C23 C27 C28 -53(2) . . . . ?
C18 C23 C27 C28 132.6(19) . . . . ?
C22 C23 C27 C29 69(2) . . . . ?
C18 C23 C27 C29 -105.3(19) . . . . ?
C43 N42 C41 N45 -2.8(16) . . . . ?
C46 N42 C41 N45 -178.4(12) . . . . ?
C43 N42 C41 Cu41 175.3(13) . . . . ?
C46 N42 C41 Cu41 0(2) . . . . ?
C44 N45 C41 N42 1.3(16) . . . . ?
C58 N45 C41 N42 177.9(13) . . . . ?
C44 N45 C41 Cu41 -177.1(11) . . . . ?
C58 N45 C41 Cu41 -0.5(19) . . . . ?
C41 N42 C43 C44 3(2) . . . . ?
C46 N42 C43 C44 178.6(15) . . . . ?
N42 C43 C44 N45 -2(2) . . . . ?
C41 N45 C44 C43 1(2) . . . . ?
C58 N45 C44 C43 -175.7(16) . . . . ?
C41 N42 C46 C51 -106.7(16) . . . . ?
C43 N42 C46 C51 79(2) . . . . ?
C41 N42 C46 C47 78.5(17) . . . . ?
C43 N42 C46 C47 -96.2(18) . . . . ?
C51 C46 C47 C48 4(2) . . . . ?
N42 C46 C47 C48 178.3(13) . . . . ?
C51 C46 C47 C52 -176.5(15) . . . . ?
N42 C46 C47 C52 -2(2) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C52 C47 C48 C49 179.0(14) . . . . ?
C47 C48 C49 C50 -3(2) . . . . ?
C48 C49 C50 C51 5(3) . . . . ?
C47 C46 C51 C50 -2(2) . . . . ?
N42 C46 C51 C50 -176.3(14) . . . . ?
C47 C46 C51 C55 -179.9(15) . . . . ?
N42 C46 C51 C55 5(2) . . . . ?
C49 C50 C51 C46 -3(3) . . . . ?
C49 C50 C51 C55 175.5(16) . . . . ?
C48 C47 C52 C53 -66(3) . . . . ?
C46 C47 C52 C53 114(3) . . . . ?
C48 C47 C52 C54 52(2) . . . . ?
C46 C47 C52 C54 -127.6(19) . . . . ?
C46 C51 C55 C57 90(2) . . . . ?
C50 C51 C55 C57 -89(2) . . . . ?
C46 C51 C55 C56 -142.4(17) . . . . ?
C50 C51 C55 C56 39(2) . . . . ?
C41 N45 C58 C63 86.8(19) . . . . ?
C44 N45 C58 C63 -97(2) . . . . ?
C41 N45 C58 C59 -86.5(18) . . . . ?
C44 N45 C58 C59 89(2) . . . . ?
C63 C58 C59 C60 1(2) . . . . ?
N45 C58 C59 C60 174.3(14) . . . . ?
C63 C58 C59 C64 -179.4(16) . . . . ?
N45 C58 C59 C64 -6(2) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C64 C59 C60 C61 178.5(15) . . . . ?
C59 C60 C61 C62 1(3) . . . . ?
C60 C61 C62 C63 2(3) . . . . ?
N45 C58 C63 C62 -171.8(14) . . . . ?
C59 C58 C63 C62 1(2) . . . . ?
N45 C58 C63 C67 8(2) . . . . ?
C59 C58 C63 C67 -178.8(14) . . . . ?
C61 C62 C63 C58 -2(2) . . . . ?
C61 C62 C63 C67 177.5(14) . . . . ?
C60 C59 C64 C65 49(2) . . . . ?
C58 C59 C64 C65 -130.2(19) . . . . ?
C60 C59 C64 C66 -71(2) . . . . ?
C58 C59 C64 C66 110.0(18) . . . . ?
C58 C63 C67 C68 119(2) . . . . ?
C62 C63 C67 C68 -61(2) . . . . ?
C58 C63 C67 C69 -111(2) . . . . ?
C62 C63 C67 C69 69(2) . . . . ?
O71 S71 C71 F71 -177.6(19) . . . . ?
O72 S71 C71 F71 -60(2) . . . . ?
O73 S71 C71 F71 57(2) . . . . ?
O71 S71 C71 F72 65.1(19) . . . . ?
O72 S71 C71 F72 -177.2(19) . . . . ?
O73 S71 C71 F72 -60.3(19) . . . . ?
O71 S71 C71 F73 -51(2) . . . . ?
O72 S71 C71 F73 67(2) . . . . ?
O73 S71 C71 F73 -176.4(19) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1541283'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-25
_audit_creation_method           'by CrystalStructure 4.2'

# start Validation Reply Form
_vrf_RINTA01_3                   
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All crystals were of poor quality and did not diffract well,
 particularly at higher angles.  The best available data was selected.
;
_vrf_PLAT020_3                   
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.354 Report
RESPONSE: All crystals were of poor quality and did not diffract well,
 particularly at higher angles.  The best available data was selected.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35.25 H43.5 Cl0.5 Cu N6 O2 S'
_chemical_formula_moiety         'C35 H43 Cu N6 O2 S, 0.25(C H2 Cl2)'
_chemical_formula_weight         696.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.786(3)
_cell_length_b                   22.886(4)
_cell_length_c                   40.989(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     14808(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3748
_cell_measurement_theta_min      1.60
_cell_measurement_theta_max      24.00
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5864.00
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            174222
_diffrn_reflns_av_R_equivalents  0.3537
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         1.628
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13557
_reflns_number_gt                5192
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2763
_refine_ls_wR_factor_gt          0.1906
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13557
_refine_ls_number_parameters     851
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1185P)²+15.5696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25462(6) 0.69886(4) 0.35605(2) 0.0464(3) Uani 1 1 d . . . . .
Cu51 Cu 0.74261(6) 0.58823(4) 0.36819(2) 0.0465(3) Uani 1 1 d . . . . .
Cl10 Cl 0.5399(7) 0.8715(4) 0.27041(18) 0.143(3) Uani 0.5 1 d D . P . .
Cl11 Cl 0.6309(6) 0.9146(4) 0.2215(3) 0.165(4) Uani 0.5 1 d D . P . .
S35 S 0.27454(15) 0.60457(11) 0.42067(6) 0.0580(6) Uani 1 1 d . . . . .
S85 S 0.77018(16) 0.67876(11) 0.43521(6) 0.0625(7) Uani 1 1 d . . . . .
O35 O 0.3024(4) 0.6639(3) 0.41731(16) 0.0704(18) Uani 1 1 d . . . . .
O36 O 0.3265(4) 0.5627(3) 0.43717(17) 0.076(2) Uani 1 1 d . . . . .
O85 O 0.7941(4) 0.6183(3) 0.43224(17) 0.075(2) Uani 1 1 d . . . . .
O86 O 0.8238(5) 0.7184(3) 0.45285(18) 0.086(2) Uani 1 1 d . . . . .
N2 N 0.2113(4) 0.8248(3) 0.36269(15) 0.0359(15) Uani 1 1 d . . . . .
N5 N 0.3181(4) 0.8075(3) 0.33203(15) 0.0377(15) Uani 1 1 d . . . . .
N30 N 0.2486(4) 0.6168(3) 0.35609(16) 0.0471(16) Uani 1 1 d . . . . .
N31 N 0.2389(5) 0.5816(3) 0.32974(19) 0.065(2) Uani 1 1 d . . . . .
N32 N 0.2401(5) 0.5272(3) 0.3395(2) 0.065(2) Uani 1 1 d . . . . .
N33 N 0.2519(5) 0.5243(3) 0.3720(2) 0.061(2) Uani 1 1 d . . . . .
N52 N 0.7034(4) 0.4622(3) 0.37488(16) 0.0423(16) Uani 1 1 d . . . . .
N55 N 0.7814(4) 0.4830(3) 0.33419(16) 0.0412(16) Uani 1 1 d . . . . .
N80 N 0.7475(4) 0.6705(3) 0.37028(17) 0.0475(17) Uani 1 1 d . . . . .
N81 N 0.7460(5) 0.7062(3) 0.34410(18) 0.0568(19) Uani 1 1 d . . . . .
N82 N 0.7588(5) 0.7595(3) 0.3540(2) 0.060(2) Uani 1 1 d . . . . .
N83 N 0.7687(4) 0.7609(3) 0.3868(2) 0.058(2) Uani 1 1 d . . . . .
C1 C 0.2601(5) 0.7803(3) 0.35070(18) 0.0383(19) Uani 1 1 d . . . . .
C3 C 0.2389(5) 0.8778(3) 0.35059(18) 0.0382(18) Uani 1 1 d . . . . .
H3 H 0.2147 0.9150 0.3550 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3050(5) 0.8673(3) 0.3319(2) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.3375 0.8956 0.3205 0.049 Uiso 1 1 calc R U . . .
C6 C 0.1394(5) 0.8168(3) 0.3835(2) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.1471(6) 0.8342(4) 0.4165(2) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.0743(7) 0.8286(5) 0.4355(3) 0.072(3) Uani 1 1 d . . . . .
H8 H 0.0763 0.8401 0.4577 0.086 Uiso 1 1 calc R U . . .
C9 C 0.0004(7) 0.8073(5) 0.4231(3) 0.079(3) Uani 1 1 d . . . . .
H9 H -0.0476 0.8037 0.4369 0.095 Uiso 1 1 calc R U . . .
C10 C -0.0058(6) 0.7907(4) 0.3909(3) 0.064(3) Uani 1 1 d . . . . .
H10 H -0.0580 0.7760 0.3827 0.076 Uiso 1 1 calc R U . . .
C11 C 0.0632(5) 0.7953(3) 0.3704(2) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.2295(7) 0.8552(4) 0.4306(2) 0.064(3) Uani 1 1 d . . . . .
H12 H 0.2650 0.8695 0.4121 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2207(9) 0.9048(5) 0.4542(3) 0.111(5) Uani 1 1 d . . . . .
H13A H 0.1880 0.8919 0.4732 0.133 Uiso 1 1 calc R U . . .
H13B H 0.1913 0.9374 0.4436 0.133 Uiso 1 1 calc R U . . .
H13C H 0.2770 0.9176 0.4613 0.133 Uiso 1 1 calc R U . . .
C14 C 0.2761(9) 0.8066(5) 0.4463(4) 0.116(5) Uani 1 1 d . . . . .
H14A H 0.2782 0.7732 0.4314 0.140 Uiso 1 1 calc R U . . .
H14B H 0.2470 0.7952 0.4665 0.140 Uiso 1 1 calc R U . . .
H14C H 0.3338 0.8193 0.4515 0.140 Uiso 1 1 calc R U . . .
C15 C 0.0533(5) 0.7789(4) 0.3351(2) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.1071 0.7885 0.3234 0.071 Uiso 1 1 calc R U . . .
C16 C -0.0193(7) 0.8134(5) 0.3193(3) 0.089(4) Uani 1 1 d . . . . .
H16A H -0.0147 0.8547 0.3255 0.107 Uiso 1 1 calc R U . . .
H16B H -0.0736 0.7979 0.3269 0.107 Uiso 1 1 calc R U . . .
H16C H -0.0158 0.8098 0.2955 0.107 Uiso 1 1 calc R U . . .
C17 C 0.0357(7) 0.7140(5) 0.3311(3) 0.084(3) Uani 1 1 d . . . . .
H17A H -0.0168 0.7039 0.3424 0.101 Uiso 1 1 calc R U . . .
H17B H 0.0828 0.6915 0.3403 0.101 Uiso 1 1 calc R U . . .
H17C H 0.0299 0.7048 0.3078 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3824(5) 0.7753(3) 0.3140(2) 0.043(2) Uani 1 1 d . . . . .
C19 C 0.4590(5) 0.7647(4) 0.3295(2) 0.049(2) Uani 1 1 d . . . . .
C20 C 0.5195(6) 0.7330(4) 0.3109(3) 0.070(3) Uani 1 1 d . . . . .
H20 H 0.5732 0.7245 0.3203 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5022(7) 0.7146(5) 0.2800(3) 0.071(3) Uani 1 1 d . . . . .
H21 H 0.5432 0.6930 0.2682 0.085 Uiso 1 1 calc R U . . .
C22 C 0.4249(6) 0.7274(4) 0.2660(3) 0.067(3) Uani 1 1 d . . . . .
H22 H 0.4136 0.7141 0.2445 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3640(5) 0.7588(4) 0.2823(2) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.4784(5) 0.7847(5) 0.3637(2) 0.065(3) Uani 1 1 d . . . . .
H24 H 0.4279 0.8064 0.3721 0.077 Uiso 1 1 calc R U . . .
C25 C 0.5538(7) 0.8256(5) 0.3652(3) 0.090(4) Uani 1 1 d . . . . .
H25A H 0.5394 0.8627 0.3546 0.108 Uiso 1 1 calc R U . . .
H25B H 0.6021 0.8077 0.3540 0.108 Uiso 1 1 calc R U . . .
H25C H 0.5688 0.8330 0.3880 0.108 Uiso 1 1 calc R U . . .
C26 C 0.4934(8) 0.7325(6) 0.3860(3) 0.106(4) Uani 1 1 d . . . . .
H26A H 0.5483 0.7148 0.3808 0.127 Uiso 1 1 calc R U . . .
H26B H 0.4483 0.7037 0.3827 0.127 Uiso 1 1 calc R U . . .
H26C H 0.4932 0.7455 0.4088 0.127 Uiso 1 1 calc R U . . .
C27 C 0.2789(5) 0.7706(4) 0.2666(2) 0.059(3) Uani 1 1 d . . . . .
H27 H 0.2476 0.7985 0.2810 0.071 Uiso 1 1 calc R U . . .
C28 C 0.2867(8) 0.7989(7) 0.2330(3) 0.102(4) Uani 1 1 d . . . . .
H28A H 0.3096 0.7704 0.2174 0.123 Uiso 1 1 calc R U . . .
H28B H 0.3249 0.8326 0.2343 0.123 Uiso 1 1 calc R U . . .
H28C H 0.2307 0.8119 0.2256 0.123 Uiso 1 1 calc R U . . .
C29 C 0.2271(7) 0.7149(6) 0.2646(4) 0.106(4) Uani 1 1 d . . . . .
H29A H 0.2200 0.6986 0.2866 0.128 Uiso 1 1 calc R U . . .
H29B H 0.2564 0.6865 0.2507 0.128 Uiso 1 1 calc R U . . .
H29C H 0.1713 0.7236 0.2553 0.128 Uiso 1 1 calc R U . . .
C34 C 0.2566(5) 0.5801(4) 0.3808(2) 0.052(2) Uani 1 1 d . . . . .
C36 C 0.1740(5) 0.6044(4) 0.4391(2) 0.054(2) Uani 1 1 d . . . . .
C37 C 0.1478(6) 0.5572(4) 0.4556(2) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.1815 0.5228 0.4558 0.078 Uiso 1 1 calc R U . . .
C38 C 0.0738(6) 0.5584(4) 0.4718(3) 0.071(3) Uani 1 1 d . . . . .
H38 H 0.0567 0.5249 0.4838 0.086 Uiso 1 1 calc R U . . .
C39 C 0.0218(6) 0.6072(4) 0.4716(2) 0.052(2) Uani 1 1 d . . . . .
C40 C 0.0459(6) 0.6543(4) 0.4535(2) 0.060(2) Uani 1 1 d . . . . .
H40 H 0.0104 0.6877 0.4523 0.071 Uiso 1 1 calc R U . . .
C41 C 0.1224(7) 0.6534(4) 0.4367(2) 0.064(3) Uani 1 1 d . . . . .
H41 H 0.1392 0.6858 0.4238 0.077 Uiso 1 1 calc R U . . .
C42 C -0.0584(6) 0.6093(5) 0.4917(2) 0.073(3) Uani 1 1 d . . . . .
H42A H -0.0982 0.5797 0.4837 0.088 Uiso 1 1 calc R U . . .
H42B H -0.0842 0.6481 0.4898 0.088 Uiso 1 1 calc R U . . .
H42C H -0.0449 0.6014 0.5146 0.088 Uiso 1 1 calc R U . . .
C51 C 0.7416(5) 0.5081(3) 0.36017(18) 0.0364(18) Uani 1 1 d . . . . .
C53 C 0.7196(5) 0.4102(4) 0.3588(2) 0.050(2) Uani 1 1 d . . . . .
H53 H 0.6996 0.3726 0.3647 0.060 Uiso 1 1 calc R U . . .
C54 C 0.7684(5) 0.4232(3) 0.3335(2) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.7903 0.3965 0.3179 0.057 Uiso 1 1 calc R U . . .
C56 C 0.6536(6) 0.4664(4) 0.4049(2) 0.055(2) Uani 1 1 d . . . . .
C57 C 0.5712(7) 0.4850(4) 0.4026(3) 0.065(3) Uani 1 1 d . . . . .
C58 C 0.5247(9) 0.4876(5) 0.4319(4) 0.100(5) Uani 1 1 d . . . . .
H58 H 0.4675 0.5003 0.4322 0.120 Uiso 1 1 calc R U . . .
C59 C 0.5658(14) 0.4709(6) 0.4604(4) 0.120(6) Uani 1 1 d . . . . .
H59 H 0.5346 0.4714 0.4802 0.143 Uiso 1 1 calc R U . . .
C60 C 0.6482(13) 0.4540(6) 0.4614(3) 0.109(5) Uani 1 1 d . . . . .
H60 H 0.6731 0.4443 0.4818 0.130 Uiso 1 1 calc R U . . .
C61 C 0.6956(10) 0.4505(4) 0.4339(3) 0.085(4) Uani 1 1 d . . . . .
C62 C 0.5304(6) 0.5011(4) 0.3710(3) 0.074(3) Uani 1 1 d . . . . .
H62 H 0.5718 0.4926 0.3532 0.089 Uiso 1 1 calc R U . . .
C63 C 0.4499(6) 0.4640(5) 0.3645(4) 0.103(4) Uani 1 1 d . . . . .
H63A H 0.4071 0.4728 0.3811 0.124 Uiso 1 1 calc R U . . .
H63B H 0.4645 0.4224 0.3655 0.124 Uiso 1 1 calc R U . . .
H63C H 0.4274 0.4734 0.3429 0.124 Uiso 1 1 calc R U . . .
C64 C 0.5092(6) 0.5662(5) 0.3694(3) 0.080(3) Uani 1 1 d . . . . .
H64A H 0.5604 0.5891 0.3737 0.097 Uiso 1 1 calc R U . . .
H64B H 0.4661 0.5754 0.3858 0.097 Uiso 1 1 calc R U . . .
H64C H 0.4876 0.5757 0.3476 0.097 Uiso 1 1 calc R U . . .
C65 C 0.7874(9) 0.4304(6) 0.4350(3) 0.098(4) Uani 1 1 d . . . . .
H65 H 0.8044 0.4220 0.4120 0.117 Uiso 1 1 calc R U . . .
C66 C 0.8005(11) 0.3766(5) 0.4533(4) 0.134(6) Uani 1 1 d . . . . .
H66A H 0.7698 0.3445 0.4427 0.161 Uiso 1 1 calc R U . . .
H66B H 0.7793 0.3815 0.4756 0.161 Uiso 1 1 calc R U . . .
H66C H 0.8611 0.3674 0.4539 0.161 Uiso 1 1 calc R U . . .
C67 C 0.8452(10) 0.4796(6) 0.4471(4) 0.139(6) Uani 1 1 d . . . . .
H67A H 0.9041 0.4661 0.4471 0.167 Uiso 1 1 calc R U . . .
H67B H 0.8287 0.4908 0.4693 0.167 Uiso 1 1 calc R U . . .
H67C H 0.8397 0.5135 0.4326 0.167 Uiso 1 1 calc R U . . .
C68 C 0.8310(5) 0.5172(4) 0.3113(2) 0.049(2) Uani 1 1 d . . . . .
C69 C 0.7914(6) 0.5330(4) 0.2821(2) 0.061(3) Uani 1 1 d . . . . .
C70 C 0.8379(9) 0.5649(5) 0.2602(3) 0.080(3) Uani 1 1 d . . . . .
H70 H 0.8130 0.5767 0.2401 0.096 Uiso 1 1 calc R U . . .
C71 C 0.9198(9) 0.5798(5) 0.2669(3) 0.089(4) Uani 1 1 d . . . . .
H71 H 0.9510 0.6018 0.2513 0.107 Uiso 1 1 calc R U . . .
C72 C 0.9585(7) 0.5636(4) 0.2958(3) 0.079(3) Uani 1 1 d . . . . .
H72 H 1.0156 0.5744 0.2999 0.094 Uiso 1 1 calc R U . . .
C73 C 0.9131(5) 0.5310(4) 0.3190(2) 0.053(2) Uani 1 1 d . . . . .
C74 C 0.6976(6) 0.5193(5) 0.2756(3) 0.077(3) Uani 1 1 d . . . . .
H74 H 0.6792 0.4896 0.2921 0.092 Uiso 1 1 calc R U . . .
C75 C 0.6820(10) 0.4932(10) 0.2415(3) 0.170(8) Uani 1 1 d . . . . .
H75A H 0.7237 0.4624 0.2373 0.204 Uiso 1 1 calc R U . . .
H75B H 0.6875 0.5239 0.2250 0.204 Uiso 1 1 calc R U . . .
H75C H 0.6248 0.4766 0.2406 0.204 Uiso 1 1 calc R U . . .
C76 C 0.6446(8) 0.5756(7) 0.2814(4) 0.138(6) Uani 1 1 d . . . . .
H76A H 0.6583 0.6046 0.2646 0.165 Uiso 1 1 calc R U . . .
H76B H 0.6580 0.5916 0.3030 0.165 Uiso 1 1 calc R U . . .
H76C H 0.5841 0.5661 0.2804 0.165 Uiso 1 1 calc R U . . .
C77 C 0.9535(5) 0.5127(4) 0.3509(3) 0.064(3) Uani 1 1 d . . . . .
H77 H 0.9117 0.4881 0.3630 0.076 Uiso 1 1 calc R U . . .
C78 C 1.0340(7) 0.4757(5) 0.3454(4) 0.104(4) Uani 1 1 d . . . . .
H78A H 1.0774 0.4996 0.3347 0.124 Uiso 1 1 calc R U . . .
H78B H 1.0203 0.4421 0.3316 0.124 Uiso 1 1 calc R U . . .
H78C H 1.0555 0.4619 0.3665 0.124 Uiso 1 1 calc R U . . .
C79 C 0.9756(8) 0.5648(5) 0.3722(3) 0.093(4) Uani 1 1 d . . . . .
H79A H 0.9241 0.5872 0.3769 0.112 Uiso 1 1 calc R U . . .
H79B H 1.0164 0.5898 0.3608 0.112 Uiso 1 1 calc R U . . .
H79C H 1.0004 0.5510 0.3928 0.112 Uiso 1 1 calc R U . . .
C84 C 0.7610(5) 0.7062(4) 0.3953(2) 0.049(2) Uani 1 1 d . . . . .
C86 C 0.6683(6) 0.6815(4) 0.4510(2) 0.056(2) Uani 1 1 d . . . . .
C87 C 0.6427(7) 0.7309(4) 0.4677(2) 0.071(3) Uani 1 1 d . . . . .
H87 H 0.6806 0.7626 0.4711 0.085 Uiso 1 1 calc R U . . .
C88 C 0.5609(8) 0.7331(4) 0.4793(2) 0.072(3) Uani 1 1 d . . . . .
H88 H 0.5427 0.7677 0.4899 0.086 Uiso 1 1 calc R U . . .
C89 C 0.5038(7) 0.6876(4) 0.4763(2) 0.061(3) Uani 1 1 d . . . . .
C90 C 0.5328(7) 0.6380(4) 0.4599(2) 0.064(3) Uani 1 1 d . . . . .
H90 H 0.4958 0.6056 0.4571 0.077 Uiso 1 1 calc R U . . .
C91 C 0.6129(7) 0.6352(4) 0.4476(2) 0.061(3) Uani 1 1 d . . . . .
H91 H 0.6309 0.6008 0.4366 0.073 Uiso 1 1 calc R U . . .
C92 C 0.4157(7) 0.6923(5) 0.4887(2) 0.076(3) Uani 1 1 d . . . . .
H92A H 0.3765 0.6957 0.4702 0.091 Uiso 1 1 calc R U . . .
H92B H 0.4107 0.7270 0.5026 0.091 Uiso 1 1 calc R U . . .
H92C H 0.4017 0.6574 0.5014 0.091 Uiso 1 1 calc R U . . .
C101 C 0.5387(13) 0.9284(9) 0.2420(5) 0.101(8) Uiso 0.5 1 d D . P . .
H10A H 0.4889 0.9259 0.2274 0.121 Uiso 0.5 1 calc R U P . .
H10B H 0.5397 0.9671 0.2527 0.121 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.879(7) . ?
Cu1 N30 1.879(6) . ?
Cu51 C51 1.864(7) . ?
Cu51 N80 1.887(6) . ?
Cl10 C101 1.748(16) . ?
Cl11 C101 1.709(16) . ?
S35 O36 1.432(7) . ?
S35 O35 1.433(6) . ?
S35 C34 1.750(9) . ?
S35 C36 1.758(9) . ?
S85 O86 1.437(7) . ?
S85 O85 1.441(7) . ?
S85 C86 1.734(10) . ?
S85 C84 1.757(9) . ?
N2 C1 1.368(9) . ?
N2 C3 1.382(9) . ?
N2 C6 1.431(9) . ?
N5 C1 1.346(9) . ?
N5 C4 1.386(9) . ?
N5 C18 1.455(10) . ?
N30 C34 1.322(10) . ?
N30 N31 1.356(9) . ?
N31 N32 1.309(10) . ?
N32 N33 1.344(10) . ?
N33 C34 1.330(10) . ?
N52 C51 1.352(9) . ?
N52 C53 1.384(10) . ?
N52 C56 1.462(11) . ?
N55 C51 1.364(9) . ?
N55 C54 1.384(10) . ?
N55 C68 1.451(10) . ?
N80 C84 1.329(10) . ?
N80 N81 1.348(9) . ?
N81 N82 1.303(9) . ?
N82 N83 1.352(10) . ?
N83 C84 1.306(10) . ?
C3 C4 1.316(10) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.406(11) . ?
C6 C7 1.418(12) . ?
C7 C8 1.392(13) . ?
C7 C12 1.502(13) . ?
C8 C9 1.363(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(12) . ?
C10 H10 0.9500 . ?
C11 C15 1.502(13) . ?
C12 C14 1.481(14) . ?
C12 C13 1.498(14) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.519(13) . ?
C15 C16 1.534(13) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.384(12) . ?
C18 C19 1.387(11) . ?
C19 C20 1.420(13) . ?
C19 C24 1.508(13) . ?
C20 C21 1.362(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(12) . ?
C22 H22 0.9500 . ?
C23 C27 1.514(12) . ?
C24 C25 1.515(14) . ?
C24 C26 1.522(14) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.517(14) . ?
C27 C28 1.527(14) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 C37 1.341(12) . ?
C36 C41 1.388(13) . ?
C37 C38 1.344(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.361(12) . ?
C39 C42 1.512(13) . ?
C40 C41 1.390(13) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C53 C54 1.325(12) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C56 C57 1.372(13) . ?
C56 C61 1.408(15) . ?
C57 C58 1.410(15) . ?
C57 C62 1.492(15) . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.36(2) . ?
C59 H59 0.9500 . ?
C60 C61 1.355(18) . ?
C60 H60 0.9500 . ?
C61 C65 1.521(18) . ?
C62 C64 1.526(14) . ?
C62 C63 1.551(13) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.457(16) . ?
C65 C67 1.532(18) . ?
C65 H65 1.0000 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C73 1.370(12) . ?
C68 C69 1.399(12) . ?
C69 C70 1.369(14) . ?
C69 C74 1.536(14) . ?
C70 C71 1.365(16) . ?
C70 H70 0.9500 . ?
C71 C72 1.384(16) . ?
C71 H71 0.9500 . ?
C72 C73 1.406(14) . ?
C72 H72 0.9500 . ?
C73 C77 1.515(13) . ?
C74 C75 1.538(16) . ?
C74 C76 1.555(17) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C79 1.518(14) . ?
C77 C78 1.544(13) . ?
C77 H77 1.0000 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C86 C91 1.381(13) . ?
C86 C87 1.384(13) . ?
C87 C88 1.376(14) . ?
C87 H87 0.9500 . ?
C88 C89 1.383(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.397(13) . ?
C89 C92 1.485(13) . ?
C90 C91 1.361(13) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 N30 173.3(3) . . ?
C51 Cu51 N80 172.2(3) . . ?
O36 S35 O35 120.3(4) . . ?
O36 S35 C34 108.6(4) . . ?
O35 S35 C34 105.2(4) . . ?
O36 S35 C36 108.3(4) . . ?
O35 S35 C36 108.6(4) . . ?
C34 S35 C36 104.7(4) . . ?
O86 S85 O85 119.7(4) . . ?
O86 S85 C86 109.7(5) . . ?
O85 S85 C86 108.0(5) . . ?
O86 S85 C84 106.9(4) . . ?
O85 S85 C84 106.7(4) . . ?
C86 S85 C84 104.9(4) . . ?
C1 N2 C3 110.3(6) . . ?
C1 N2 C6 124.5(6) . . ?
C3 N2 C6 125.2(6) . . ?
C1 N5 C4 110.9(6) . . ?
C1 N5 C18 122.0(6) . . ?
C4 N5 C18 127.1(6) . . ?
C34 N30 N31 104.1(7) . . ?
C34 N30 Cu1 129.1(6) . . ?
N31 N30 Cu1 126.8(5) . . ?
N32 N31 N30 108.7(7) . . ?
N31 N32 N33 110.6(7) . . ?
C34 N33 N32 103.3(7) . . ?
C51 N52 C53 111.9(6) . . ?
C51 N52 C56 124.3(6) . . ?
C53 N52 C56 123.8(7) . . ?
C51 N55 C54 111.3(7) . . ?
C51 N55 C68 121.8(6) . . ?
C54 N55 C68 126.9(7) . . ?
C84 N80 N81 104.3(6) . . ?
C84 N80 Cu51 130.9(6) . . ?
N81 N80 Cu51 124.5(5) . . ?
N82 N81 N80 108.4(7) . . ?
N81 N82 N83 110.5(7) . . ?
C84 N83 N82 103.5(7) . . ?
N5 C1 N2 104.1(6) . . ?
N5 C1 Cu1 123.8(6) . . ?
N2 C1 Cu1 132.1(6) . . ?
C4 C3 N2 107.4(7) . . ?
C4 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C4 N5 107.3(7) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C11 C6 C7 122.5(7) . . ?
C11 C6 N2 119.7(7) . . ?
C7 C6 N2 117.7(7) . . ?
C8 C7 C6 115.8(9) . . ?
C8 C7 C12 121.9(9) . . ?
C6 C7 C12 122.2(8) . . ?
C9 C8 C7 122.2(10) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 121.1(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 120.4(9) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 118.0(8) . . ?
C10 C11 C15 119.0(8) . . ?
C6 C11 C15 123.0(7) . . ?
C14 C12 C13 109.6(9) . . ?
C14 C12 C7 110.9(9) . . ?
C13 C12 C7 114.3(9) . . ?
C14 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C7 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 111.6(8) . . ?
C11 C15 C16 110.7(8) . . ?
C17 C15 C16 108.8(8) . . ?
C11 C15 H15 108.6 . . ?
C17 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 124.3(8) . . ?
C23 C18 N5 118.0(7) . . ?
C19 C18 N5 117.7(8) . . ?
C18 C19 C20 115.6(9) . . ?
C18 C19 C24 123.3(8) . . ?
C20 C19 C24 121.1(8) . . ?
C21 C20 C19 121.3(9) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.0(9) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 121.8(10) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C18 116.9(8) . . ?
C22 C23 C27 120.5(9) . . ?
C18 C23 C27 122.5(8) . . ?
C19 C24 C25 112.6(8) . . ?
C19 C24 C26 110.5(9) . . ?
C25 C24 C26 109.8(8) . . ?
C19 C24 H24 107.9 . . ?
C25 C24 H24 107.9 . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C29 110.6(8) . . ?
C23 C27 C28 112.8(8) . . ?
C29 C27 C28 110.7(9) . . ?
C23 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 C34 N33 113.3(8) . . ?
N30 C34 S35 121.8(7) . . ?
N33 C34 S35 124.8(7) . . ?
C37 C36 C41 120.4(9) . . ?
C37 C36 S35 119.7(7) . . ?
C41 C36 S35 119.9(8) . . ?
C36 C37 C38 120.0(9) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 121.8(9) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 118.5(9) . . ?
C40 C39 C42 120.4(9) . . ?
C38 C39 C42 121.2(9) . . ?
C39 C40 C41 120.0(9) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 119.1(9) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N52 C51 N55 103.1(6) . . ?
N52 C51 Cu51 133.6(6) . . ?
N55 C51 Cu51 123.2(5) . . ?
C54 C53 N52 106.7(7) . . ?
C54 C53 H53 126.6 . . ?
N52 C53 H53 126.6 . . ?
C53 C54 N55 107.0(7) . . ?
C53 C54 H54 126.5 . . ?
N55 C54 H54 126.5 . . ?
C57 C56 C61 125.7(10) . . ?
C57 C56 N52 118.1(9) . . ?
C61 C56 N52 116.1(9) . . ?
C56 C57 C58 116.6(12) . . ?
C56 C57 C62 123.1(9) . . ?
C58 C57 C62 120.3(11) . . ?
C59 C58 C57 117.5(13) . . ?
C59 C58 H58 121.2 . . ?
C57 C58 H58 121.2 . . ?
C60 C59 C58 123.5(13) . . ?
C60 C59 H59 118.3 . . ?
C58 C59 H59 118.3 . . ?
C61 C60 C59 121.3(14) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C56 115.3(13) . . ?
C60 C61 C65 121.2(13) . . ?
C56 C61 C65 123.5(11) . . ?
C57 C62 C64 111.9(9) . . ?
C57 C62 C63 111.5(10) . . ?
C64 C62 C63 110.3(9) . . ?
C57 C62 H62 107.6 . . ?
C64 C62 H62 107.6 . . ?
C63 C62 H62 107.6 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C61 114.0(13) . . ?
C66 C65 C67 111.8(11) . . ?
C61 C65 C67 110.8(11) . . ?
C66 C65 H65 106.6 . . ?
C61 C65 H65 106.6 . . ?
C67 C65 H65 106.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 124.0(8) . . ?
C73 C68 N55 119.0(8) . . ?
C69 C68 N55 116.9(7) . . ?
C70 C69 C68 117.3(10) . . ?
C70 C69 C74 120.9(10) . . ?
C68 C69 C74 121.7(8) . . ?
C71 C70 C69 120.7(11) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C70 C71 C72 121.5(10) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C73 119.7(10) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C68 C73 C72 116.7(10) . . ?
C68 C73 C77 122.3(8) . . ?
C72 C73 C77 121.0(9) . . ?
C69 C74 C75 113.0(9) . . ?
C69 C74 C76 108.8(10) . . ?
C75 C74 C76 112.0(12) . . ?
C69 C74 H74 107.6 . . ?
C75 C74 H74 107.6 . . ?
C76 C74 H74 107.6 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 C79 112.2(9) . . ?
C73 C77 C78 111.9(9) . . ?
C79 C77 C78 109.0(8) . . ?
C73 C77 H77 107.9 . . ?
C79 C77 H77 107.9 . . ?
C78 C77 H77 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N83 C84 N80 113.4(8) . . ?
N83 C84 S85 125.8(7) . . ?
N80 C84 S85 120.8(6) . . ?
C91 C86 C87 119.4(10) . . ?
C91 C86 S85 121.6(8) . . ?
C87 C86 S85 119.0(8) . . ?
C88 C87 C86 118.3(10) . . ?
C88 C87 H87 120.8 . . ?
C86 C87 H87 120.8 . . ?
C87 C88 C89 123.7(10) . . ?
C87 C88 H88 118.2 . . ?
C89 C88 H88 118.2 . . ?
C88 C89 C90 116.1(10) . . ?
C88 C89 C92 121.7(9) . . ?
C90 C89 C92 122.1(10) . . ?
C91 C90 C89 121.4(10) . . ?
C91 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
C90 C91 C86 121.0(9) . . ?
C90 C91 H91 119.5 . . ?
C86 C91 H91 119.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Cl11 C101 Cl10 100.4(10) . . ?
Cl11 C101 H10A 111.7 . . ?
Cl10 C101 H10A 111.7 . . ?
Cl11 C101 H10B 111.7 . . ?
Cl10 C101 H10B 111.7 . . ?
H10A C101 H10B 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
C34 N30 N31 N32 0.9(9) . . . . ?
Cu1 N30 N31 N32 178.1(6) . . . . ?
N30 N31 N32 N33 -1.0(10) . . . . ?
N31 N32 N33 C34 0.6(10) . . . . ?
C84 N80 N81 N82 0.4(9) . . . . ?
Cu51 N80 N81 N82 -173.8(6) . . . . ?
N80 N81 N82 N83 -0.2(9) . . . . ?
N81 N82 N83 C84 -0.1(9) . . . . ?
C4 N5 C1 N2 -1.1(8) . . . . ?
C18 N5 C1 N2 -178.8(6) . . . . ?
C4 N5 C1 Cu1 178.1(5) . . . . ?
C18 N5 C1 Cu1 0.3(10) . . . . ?
C3 N2 C1 N5 1.4(8) . . . . ?
C6 N2 C1 N5 178.6(7) . . . . ?
C3 N2 C1 Cu1 -177.6(6) . . . . ?
C6 N2 C1 Cu1 -0.5(11) . . . . ?
C1 N2 C3 C4 -1.3(8) . . . . ?
C6 N2 C3 C4 -178.4(7) . . . . ?
N2 C3 C4 N5 0.6(8) . . . . ?
C1 N5 C4 C3 0.3(9) . . . . ?
C18 N5 C4 C3 177.9(7) . . . . ?
C1 N2 C6 C11 -74.0(10) . . . . ?
C3 N2 C6 C11 102.7(9) . . . . ?
C1 N2 C6 C7 109.2(8) . . . . ?
C3 N2 C6 C7 -74.1(10) . . . . ?
C11 C6 C7 C8 0.0(12) . . . . ?
N2 C6 C7 C8 176.6(7) . . . . ?
C11 C6 C7 C12 177.9(8) . . . . ?
N2 C6 C7 C12 -5.4(12) . . . . ?
C6 C7 C8 C9 0.7(14) . . . . ?
C12 C7 C8 C9 -177.3(10) . . . . ?
C7 C8 C9 C10 -0.8(17) . . . . ?
C8 C9 C10 C11 0.2(16) . . . . ?
C9 C10 C11 C6 0.4(14) . . . . ?
C9 C10 C11 C15 -177.8(9) . . . . ?
C7 C6 C11 C10 -0.5(12) . . . . ?
N2 C6 C11 C10 -177.1(7) . . . . ?
C7 C6 C11 C15 177.7(8) . . . . ?
N2 C6 C11 C15 1.0(12) . . . . ?
C8 C7 C12 C14 83.6(12) . . . . ?
C6 C7 C12 C14 -94.2(11) . . . . ?
C8 C7 C12 C13 -40.8(13) . . . . ?
C6 C7 C12 C13 141.3(10) . . . . ?
C10 C11 C15 C17 -66.0(11) . . . . ?
C6 C11 C15 C17 115.8(9) . . . . ?
C10 C11 C15 C16 55.3(11) . . . . ?
C6 C11 C15 C16 -122.8(9) . . . . ?
C1 N5 C18 C23 91.3(9) . . . . ?
C4 N5 C18 C23 -86.1(10) . . . . ?
C1 N5 C18 C19 -90.6(9) . . . . ?
C4 N5 C18 C19 92.1(10) . . . . ?
C23 C18 C19 C20 -2.2(12) . . . . ?
N5 C18 C19 C20 179.8(7) . . . . ?
C23 C18 C19 C24 178.1(8) . . . . ?
N5 C18 C19 C24 0.1(12) . . . . ?
C18 C19 C20 C21 0.0(13) . . . . ?
C24 C19 C20 C21 179.7(9) . . . . ?
C19 C20 C21 C22 0.9(15) . . . . ?
C20 C21 C22 C23 0.3(16) . . . . ?
C21 C22 C23 C18 -2.3(14) . . . . ?
C21 C22 C23 C27 -178.2(9) . . . . ?
C19 C18 C23 C22 3.3(13) . . . . ?
N5 C18 C23 C22 -178.6(7) . . . . ?
C19 C18 C23 C27 179.1(8) . . . . ?
N5 C18 C23 C27 -2.8(12) . . . . ?
C18 C19 C24 C25 -119.9(10) . . . . ?
C20 C19 C24 C25 60.4(12) . . . . ?
C18 C19 C24 C26 116.9(10) . . . . ?
C20 C19 C24 C26 -62.8(11) . . . . ?
C22 C23 C27 C29 70.7(12) . . . . ?
C18 C23 C27 C29 -104.9(11) . . . . ?
C22 C23 C27 C28 -53.8(13) . . . . ?
C18 C23 C27 C28 130.6(10) . . . . ?
N31 N30 C34 N33 -0.6(10) . . . . ?
Cu1 N30 C34 N33 -177.6(6) . . . . ?
N31 N30 C34 S35 177.8(6) . . . . ?
Cu1 N30 C34 S35 0.7(11) . . . . ?
N32 N33 C34 N30 0.0(10) . . . . ?
N32 N33 C34 S35 -178.3(7) . . . . ?
O36 S35 C34 N30 -146.8(7) . . . . ?
O35 S35 C34 N30 -16.8(8) . . . . ?
C36 S35 C34 N30 97.6(8) . . . . ?
O36 S35 C34 N33 31.3(9) . . . . ?
O35 S35 C34 N33 161.3(8) . . . . ?
C36 S35 C34 N33 -84.2(8) . . . . ?
O36 S35 C36 C37 -23.3(9) . . . . ?
O35 S35 C36 C37 -155.5(8) . . . . ?
C34 S35 C36 C37 92.5(9) . . . . ?
O36 S35 C36 C41 156.2(8) . . . . ?
O35 S35 C36 C41 24.0(9) . . . . ?
C34 S35 C36 C41 -88.0(8) . . . . ?
C41 C36 C37 C38 -4.6(15) . . . . ?
S35 C36 C37 C38 174.9(8) . . . . ?
C36 C37 C38 C39 1.4(17) . . . . ?
C37 C38 C39 C40 2.0(15) . . . . ?
C37 C38 C39 C42 -176.1(10) . . . . ?
C38 C39 C40 C41 -2.2(14) . . . . ?
C42 C39 C40 C41 176.0(9) . . . . ?
C37 C36 C41 C40 4.4(14) . . . . ?
S35 C36 C41 C40 -175.1(7) . . . . ?
C39 C40 C41 C36 -0.9(14) . . . . ?
C53 N52 C51 N55 0.6(8) . . . . ?
C56 N52 C51 N55 178.3(7) . . . . ?
C53 N52 C51 Cu51 177.6(6) . . . . ?
C56 N52 C51 Cu51 -4.7(12) . . . . ?
C54 N55 C51 N52 -0.7(8) . . . . ?
C68 N55 C51 N52 179.8(7) . . . . ?
C54 N55 C51 Cu51 -178.1(5) . . . . ?
C68 N55 C51 Cu51 2.4(10) . . . . ?
C51 N52 C53 C54 -0.2(9) . . . . ?
C56 N52 C53 C54 -178.0(8) . . . . ?
N52 C53 C54 N55 -0.3(9) . . . . ?
C51 N55 C54 C53 0.6(9) . . . . ?
C68 N55 C54 C53 -180.0(8) . . . . ?
C51 N52 C56 C57 81.0(10) . . . . ?
C53 N52 C56 C57 -101.5(10) . . . . ?
C51 N52 C56 C61 -99.2(9) . . . . ?
C53 N52 C56 C61 78.3(10) . . . . ?
C61 C56 C57 C58 -0.8(14) . . . . ?
N52 C56 C57 C58 179.0(8) . . . . ?
C61 C56 C57 C62 -179.9(9) . . . . ?
N52 C56 C57 C62 -0.2(13) . . . . ?
C56 C57 C58 C59 -0.4(15) . . . . ?
C62 C57 C58 C59 178.8(10) . . . . ?
C57 C58 C59 C60 2(2) . . . . ?
C58 C59 C60 C61 -2(2) . . . . ?
C59 C60 C61 C56 0.8(18) . . . . ?
C59 C60 C61 C65 -178.8(12) . . . . ?
C57 C56 C61 C60 0.6(15) . . . . ?
N52 C56 C61 C60 -179.2(9) . . . . ?
C57 C56 C61 C65 -179.8(10) . . . . ?
N52 C56 C61 C65 0.4(13) . . . . ?
C56 C57 C62 C64 -113.4(10) . . . . ?
C58 C57 C62 C64 67.5(12) . . . . ?
C56 C57 C62 C63 122.4(10) . . . . ?
C58 C57 C62 C63 -56.7(12) . . . . ?
C60 C61 C65 C66 49.1(16) . . . . ?
C56 C61 C65 C66 -130.5(11) . . . . ?
C60 C61 C65 C67 -78.0(15) . . . . ?
C56 C61 C65 C67 102.4(13) . . . . ?
C51 N55 C68 C73 82.6(10) . . . . ?
C54 N55 C68 C73 -96.8(10) . . . . ?
C51 N55 C68 C69 -98.7(9) . . . . ?
C54 N55 C68 C69 82.0(10) . . . . ?
C73 C68 C69 C70 -0.7(14) . . . . ?
N55 C68 C69 C70 -179.4(8) . . . . ?
C73 C68 C69 C74 -176.5(9) . . . . ?
N55 C68 C69 C74 4.8(13) . . . . ?
C68 C69 C70 C71 0.5(15) . . . . ?
C74 C69 C70 C71 176.3(10) . . . . ?
C69 C70 C71 C72 -0.2(18) . . . . ?
C70 C71 C72 C73 0.0(17) . . . . ?
C69 C68 C73 C72 0.6(13) . . . . ?
N55 C68 C73 C72 179.3(8) . . . . ?
C69 C68 C73 C77 -179.8(8) . . . . ?
N55 C68 C73 C77 -1.2(12) . . . . ?
C71 C72 C73 C68 -0.2(14) . . . . ?
C71 C72 C73 C77 -179.8(9) . . . . ?
C70 C69 C74 C75 50.5(16) . . . . ?
C68 C69 C74 C75 -133.8(12) . . . . ?
C70 C69 C74 C76 -74.6(13) . . . . ?
C68 C69 C74 C76 101.1(12) . . . . ?
C68 C73 C77 C79 -114.8(10) . . . . ?
C72 C73 C77 C79 64.7(11) . . . . ?
C68 C73 C77 C78 122.3(10) . . . . ?
C72 C73 C77 C78 -58.2(12) . . . . ?
N82 N83 C84 N80 0.4(9) . . . . ?
N82 N83 C84 S85 178.4(6) . . . . ?
N81 N80 C84 N83 -0.5(9) . . . . ?
Cu51 N80 C84 N83 173.2(6) . . . . ?
N81 N80 C84 S85 -178.6(6) . . . . ?
Cu51 N80 C84 S85 -4.9(11) . . . . ?
O86 S85 C84 N83 -26.3(9) . . . . ?
O85 S85 C84 N83 -155.4(7) . . . . ?
C86 S85 C84 N83 90.2(8) . . . . ?
O86 S85 C84 N80 151.5(7) . . . . ?
O85 S85 C84 N80 22.4(8) . . . . ?
C86 S85 C84 N80 -92.0(7) . . . . ?
O86 S85 C86 C91 -155.9(8) . . . . ?
O85 S85 C86 C91 -23.8(9) . . . . ?
C84 S85 C86 C91 89.7(8) . . . . ?
O86 S85 C86 C87 23.2(9) . . . . ?
O85 S85 C86 C87 155.2(8) . . . . ?
C84 S85 C86 C87 -91.3(8) . . . . ?
C91 C86 C87 C88 -2.7(14) . . . . ?
S85 C86 C87 C88 178.3(8) . . . . ?
C86 C87 C88 C89 2.7(16) . . . . ?
C87 C88 C89 C90 -1.4(15) . . . . ?
C87 C88 C89 C92 -178.8(10) . . . . ?
C88 C89 C90 C91 0.2(14) . . . . ?
C92 C89 C90 C91 177.5(9) . . . . ?
C89 C90 C91 C86 -0.3(15) . . . . ?
C87 C86 C91 C90 1.6(14) . . . . ?
S85 C86 C91 C90 -179.4(7) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1541288'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-27
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C59 H78 Cu2 F6 N8 O4 S2'
_chemical_formula_moiety         'C54 H72 Cu2 N7, C2 F6 N O4 S2, 0.5(C6 H12)'
_chemical_formula_weight         1268.52
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3135(7)
_cell_length_b                   10.7161(8)
_cell_length_c                   17.3225(10)
_cell_angle_alpha                80.201(5)
_cell_angle_beta                 82.451(5)
_cell_angle_gamma                79.376(4)
_cell_volume                     1665.5(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5335
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664.00
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.962

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            34465
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_theta_max         25.395
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6065
_reflns_number_gt                5281
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1572
_refine_ls_number_restraints     108
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6065
_refine_ls_number_parameters     439
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1053P)²+0.7227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.38531(3) 0.53785(4) 0.84927(2) 0.04519(16) Uani 1 1 d . . . . .
S41 S -0.06842(9) 1.06043(9) 0.56202(9) 0.0845(4) Uani 1 1 d . U . . .
F41 F 0.0371(9) 1.2282(7) 0.6377(4) 0.108(2) Uani 0.558(7) 1 d . U P A 1
F42 F 0.1588(5) 1.0427(5) 0.6583(3) 0.0901(18) Uani 0.558(7) 1 d . U P A 1
F43 F 0.1791(7) 1.1519(8) 0.5442(3) 0.094(2) Uani 0.558(7) 1 d . U P A 1
F41A F 0.0277(10) 1.1457(11) 0.6566(4) 0.105(3) Uani 0.442(7) 1 d . U P A 2
F42A F 0.0708(9) 1.2489(7) 0.5418(4) 0.102(3) Uani 0.442(7) 1 d . U P A 2
F43A F 0.1952(7) 1.0589(11) 0.5750(6) 0.109(3) Uani 0.442(7) 1 d . U P A 2
O41 O -0.1383(9) 1.1633(9) 0.5287(5) 0.077(2) Uani 0.5 1 d . U P B 1
O42 O -0.1403(6) 1.0188(7) 0.6538(3) 0.0862(18) Uani 0.5 1 d . U P B 1
O41A O -0.1999(8) 1.1530(8) 0.5511(5) 0.072(2) Uani 0.5 1 d . U P B 2
O42A O -0.0735(6) 0.9392(4) 0.5942(3) 0.0585(11) Uani 0.5 1 d . U P B 2
N2 N 0.3377(2) 0.61892(19) 0.68508(12) 0.0310(4) Uani 1 1 d . . . . .
N5 N 0.1361(2) 0.6383(2) 0.75962(13) 0.0350(5) Uani 1 1 d . . . . .
N30 N 0.4833(4) 0.4866(5) 0.93687(19) 0.0851(11) Uani 1 1 d . . . . .
N31 N 0.5000 0.5000 1.0000 0.0597(10) Uani 1 2 d S . P . .
N41 N 0.0139(6) 0.9399(4) 0.5420(3) 0.0474(11) Uani 0.5 1 d . U P B 1
C1 C 0.2824(3) 0.5967(2) 0.76116(15) 0.0326(5) Uani 1 1 d . . . . .
C3 C 0.2290(3) 0.6759(3) 0.63725(16) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.2413 0.7016 0.5818 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1027(3) 0.6880(3) 0.68430(17) 0.0433(6) Uani 1 1 d . . . . .
H4 H 0.0079 0.7240 0.6686 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4917(3) 0.5907(2) 0.65783(14) 0.0315(5) Uani 1 1 d . . . . .
C7 C 0.5477(3) 0.4689(2) 0.63734(15) 0.0362(5) Uani 1 1 d . . . . .
C8 C 0.6953(3) 0.4459(3) 0.60917(18) 0.0445(6) Uani 1 1 d . . . . .
H8 H 0.7376 0.3640 0.5953 0.053 Uiso 1 1 calc R U . . .
C9 C 0.7812(3) 0.5399(3) 0.60109(18) 0.0460(7) Uani 1 1 d . . . . .
H9 H 0.8816 0.5226 0.5809 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7232(3) 0.6589(3) 0.62189(17) 0.0427(6) Uani 1 1 d . . . . .
H10 H 0.7839 0.7228 0.6159 0.051 Uiso 1 1 calc R U . . .
C11 C 0.5765(3) 0.6866(2) 0.65159(15) 0.0361(5) Uani 1 1 d . . . . .
C12 C 0.4542(3) 0.3644(3) 0.64700(19) 0.0455(6) Uani 1 1 d . . . . .
H12 H 0.3504 0.4027 0.6627 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4578(4) 0.3120(3) 0.5697(2) 0.0630(9) Uani 1 1 d . . . . .
H13A H 0.5559 0.2643 0.5566 0.076 Uiso 1 1 calc R U . . .
H13B H 0.4348 0.3836 0.5274 0.076 Uiso 1 1 calc R U . . .
H13C H 0.3851 0.2548 0.5756 0.076 Uiso 1 1 calc R U . . .
C14 C 0.5034(4) 0.2562(3) 0.7122(2) 0.0600(8) Uani 1 1 d . . . . .
H14A H 0.5020 0.2916 0.7609 0.072 Uiso 1 1 calc R U . . .
H14B H 0.6033 0.2143 0.6968 0.072 Uiso 1 1 calc R U . . .
H14C H 0.4366 0.1933 0.7208 0.072 Uiso 1 1 calc R U . . .
C15 C 0.5154(3) 0.8174(3) 0.67550(19) 0.0469(7) Uani 1 1 d . . . . .
H15 H 0.4092 0.8184 0.6947 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5247(4) 0.9230(3) 0.6059(2) 0.0659(9) Uani 1 1 d . . . . .
H16A H 0.4667 0.9099 0.5656 0.079 Uiso 1 1 calc R U . . .
H16B H 0.6274 0.9213 0.5839 0.079 Uiso 1 1 calc R U . . .
H16C H 0.4859 1.0064 0.6231 0.079 Uiso 1 1 calc R U . . .
C17 C 0.5916(6) 0.8400(4) 0.7429(3) 0.0861(13) Uani 1 1 d . . . . .
H17A H 0.6927 0.8520 0.7238 0.103 Uiso 1 1 calc R U . . .
H17B H 0.5928 0.7657 0.7847 0.103 Uiso 1 1 calc R U . . .
H17C H 0.5386 0.9170 0.7639 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0322(3) 0.6344(3) 0.82943(16) 0.0398(6) Uani 1 1 d . . . . .
C19 C -0.0430(3) 0.5299(3) 0.84919(17) 0.0448(6) Uani 1 1 d . . . . .
C20 C -0.1389(4) 0.5278(3) 0.9181(2) 0.0576(8) Uani 1 1 d . . . . .
H20 H -0.1924 0.4587 0.9337 0.069 Uiso 1 1 calc R U . . .
C21 C -0.1574(4) 0.6235(4) 0.9638(2) 0.0654(9) Uani 1 1 d . . . . .
H21 H -0.2217 0.6187 1.0112 0.078 Uiso 1 1 calc R U . . .
C22 C -0.0845(4) 0.7256(3) 0.9420(2) 0.0642(9) Uani 1 1 d . . . . .
H22 H -0.1007 0.7921 0.9736 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0133(4) 0.7335(3) 0.8738(2) 0.0528(7) Uani 1 1 d . . . . .
C24 C -0.0208(4) 0.4235(3) 0.79913(19) 0.0522(7) Uani 1 1 d . . . . .
H24 H 0.0082 0.4613 0.7436 0.063 Uiso 1 1 calc R U . . .
C25 C -0.1603(4) 0.3669(4) 0.7992(2) 0.0703(10) Uani 1 1 d . . . . .
H25A H -0.1859 0.3213 0.8519 0.084 Uiso 1 1 calc R U . . .
H25B H -0.1433 0.3069 0.7609 0.084 Uiso 1 1 calc R U . . .
H25C H -0.2412 0.4363 0.7850 0.084 Uiso 1 1 calc R U . . .
C26 C 0.1046(4) 0.3172(3) 0.8250(3) 0.0668(9) Uani 1 1 d . . . . .
H26A H 0.0754 0.2724 0.8773 0.080 Uiso 1 1 calc R U . . .
H26B H 0.1919 0.3549 0.8271 0.080 Uiso 1 1 calc R U . . .
H26C H 0.1268 0.2561 0.7872 0.080 Uiso 1 1 calc R U . . .
C27 C 0.0908(5) 0.8486(4) 0.8505(3) 0.0760(12) Uani 1 1 d . . . . .
H27 H 0.1510 0.8396 0.7989 0.091 Uiso 1 1 calc R U . . .
C28 C -0.0218(8) 0.9726(4) 0.8390(4) 0.119(2) Uani 1 1 d . . . . .
H28A H -0.0778 0.9866 0.8897 0.143 Uiso 1 1 calc R U . . .
H28B H -0.0889 0.9650 0.8016 0.143 Uiso 1 1 calc R U . . .
H28C H 0.0295 1.0453 0.8184 0.143 Uiso 1 1 calc R U . . .
C29 C 0.1922(8) 0.8558(7) 0.9094(5) 0.132(2) Uani 1 1 d . . . . .
H29A H 0.2526 0.7714 0.9223 0.158 Uiso 1 1 calc R U . . .
H29B H 0.1344 0.8816 0.9573 0.158 Uiso 1 1 calc R U . . .
H29C H 0.2559 0.9190 0.8871 0.158 Uiso 1 1 calc R U . . .
C41 C 0.0789(5) 1.1265(5) 0.5960(3) 0.0846(12) Uani 1 1 d . U . . .
C51 C 0.4795(17) 1.1142(14) 0.9654(9) 0.135(5) Uani 0.5 1 d . U P . .
H51A H 0.3883 1.1442 0.9393 0.162 Uiso 0.5 1 calc R U P . .
H51B H 0.5304 1.1890 0.9602 0.162 Uiso 0.5 1 calc R U P . .
C52 C 0.5533(15) 1.0399(15) 0.9301(9) 0.126(4) Uani 0.5 1 d . U P . .
H52A H 0.6545 1.0594 0.9234 0.151 Uiso 0.5 1 calc R U P . .
H52B H 0.5198 1.0532 0.8770 0.151 Uiso 0.5 1 calc R U P . .
C53 C 0.5594(13) 0.9199(14) 0.9585(8) 0.121(4) Uani 0.5 1 d . U P . .
H53A H 0.6616 0.8769 0.9467 0.145 Uiso 0.5 1 calc R U P . .
H53B H 0.4969 0.8840 0.9287 0.145 Uiso 0.5 1 calc R U P . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N30 1.825(3) . ?
Cu1 C1 1.865(3) . ?
S41 O41 1.260(8) . ?
S41 O42A 1.331(4) . ?
S41 O41A 1.438(8) . ?
S41 N41 1.447(5) . ?
S41 O42 1.662(5) . ?
S41 N41 1.808(5) 2_576 ?
S41 C41 1.856(5) . ?
F41 C41 1.377(7) . ?
F42 C41 1.470(7) . ?
F43 C41 1.242(6) . ?
F41A C41 1.130(8) . ?
F42A C41 1.473(9) . ?
F43A C41 1.236(8) . ?
N2 C1 1.349(3) . ?
N2 C3 1.380(3) . ?
N2 C6 1.444(3) . ?
N5 C1 1.356(3) . ?
N5 C4 1.375(4) . ?
N5 C18 1.446(3) . ?
N30 N31 1.161(3) . ?
N31 N30 1.161(3) 2_667 ?
N41 N41 1.784(9) 2_576 ?
N41 S41 1.808(5) 2_576 ?
C3 C4 1.339(4) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C11 1.389(4) . ?
C6 C7 1.399(4) . ?
C7 C8 1.388(4) . ?
C7 C12 1.516(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(4) . ?
C10 H10 0.9500 . ?
C11 C15 1.517(4) . ?
C12 C14 1.524(4) . ?
C12 C13 1.532(4) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.512(5) . ?
C15 C17 1.518(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.386(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.393(4) . ?
C19 C24 1.516(4) . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.366(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.512(5) . ?
C24 C26 1.528(5) . ?
C24 C25 1.532(5) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.498(8) . ?
C27 C28 1.535(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C51 C52 1.154(17) . ?
C51 C53 1.329(18) 2_677 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.290(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C51 1.329(18) 2_677 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N30 Cu1 C1 177.65(16) . . ?
O42A S41 O41A 121.7(4) . . ?
O41 S41 N41 139.1(4) . . ?
O41 S41 O42 112.4(4) . . ?
N41 S41 O42 102.6(3) . . ?
O41 S41 N41 75.1(4) . 2_576 ?
N41 S41 N41 65.4(3) . 2_576 ?
O42 S41 N41 161.2(3) . 2_576 ?
O41 S41 C41 99.1(5) . . ?
O42A S41 C41 112.8(3) . . ?
O41A S41 C41 113.2(4) . . ?
N41 S41 C41 100.0(3) . . ?
O42 S41 C41 92.2(3) . . ?
N41 S41 C41 103.9(2) 2_576 . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C6 124.1(2) . . ?
C3 N2 C6 124.5(2) . . ?
C1 N5 C4 111.1(2) . . ?
C1 N5 C18 123.3(2) . . ?
C4 N5 C18 125.6(2) . . ?
N31 N30 Cu1 149.6(3) . . ?
N30 N31 N30 180.0(5) 2_667 . ?
S41 N41 N41 67.1(3) . 2_576 ?
S41 N41 S41 114.6(3) . 2_576 ?
N41 N41 S41 47.5(3) 2_576 2_576 ?
N2 C1 N5 104.1(2) . . ?
N2 C1 Cu1 127.90(18) . . ?
N5 C1 Cu1 127.76(19) . . ?
C4 C3 N2 106.5(2) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 107.0(2) . . ?
C3 C4 H4 126.5 . . ?
N5 C4 H4 126.5 . . ?
C11 C6 C7 123.2(2) . . ?
C11 C6 N2 118.4(2) . . ?
C7 C6 N2 118.4(2) . . ?
C8 C7 C6 117.1(2) . . ?
C8 C7 C12 120.7(2) . . ?
C6 C7 C12 122.2(2) . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 120.7(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C6 C11 C10 117.3(2) . . ?
C6 C11 C15 122.8(2) . . ?
C10 C11 C15 119.9(2) . . ?
C7 C12 C14 110.6(3) . . ?
C7 C12 C13 111.5(2) . . ?
C14 C12 C13 110.6(3) . . ?
C7 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C11 111.2(3) . . ?
C16 C15 C17 111.6(3) . . ?
C11 C15 C17 111.0(3) . . ?
C16 C15 H15 107.6 . . ?
C11 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 123.3(3) . . ?
C23 C18 N5 118.5(2) . . ?
C19 C18 N5 118.2(2) . . ?
C20 C19 C18 116.5(3) . . ?
C20 C19 C24 121.4(3) . . ?
C18 C19 C24 122.1(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 117.3(3) . . ?
C18 C23 C27 123.0(3) . . ?
C22 C23 C27 119.6(3) . . ?
C19 C24 C26 110.8(3) . . ?
C19 C24 C25 113.0(3) . . ?
C26 C24 C25 110.2(3) . . ?
C19 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 111.9(4) . . ?
C29 C27 C28 110.6(5) . . ?
C23 C27 C28 110.3(4) . . ?
C29 C27 H27 107.9 . . ?
C23 C27 H27 107.9 . . ?
C28 C27 H27 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F41A C41 F43A 130.8(9) . . ?
F43 C41 F41 108.6(6) . . ?
F43 C41 F42 102.8(5) . . ?
F41 C41 F42 94.8(5) . . ?
F41A C41 F42A 109.2(7) . . ?
F43A C41 F42A 106.4(7) . . ?
F41A C41 S41 101.0(5) . . ?
F43A C41 S41 105.6(5) . . ?
F43 C41 S41 114.7(4) . . ?
F41 C41 S41 117.6(5) . . ?
F42 C41 S41 115.7(3) . . ?
F42A C41 S41 99.2(4) . . ?
C52 C51 C53 119.3(14) . 2_677 ?
C52 C51 H51A 107.5 . . ?
C53 C51 H51A 107.5 2_677 . ?
C52 C51 H51B 107.5 . . ?
C53 C51 H51B 107.5 2_677 . ?
H51A C51 H51B 107.0 . . ?
C51 C52 C53 118.0(16) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.8 . . ?
H52A C52 H52B 107.2 . . ?
C52 C53 C51 119.6(14) . 2_677 ?
C52 C53 H53A 107.4 . . ?
C51 C53 H53A 107.4 2_677 . ?
C52 C53 H53B 107.4 . . ?
C51 C53 H53B 107.4 2_677 . ?
H53A C53 H53B 107.0 . . ?

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
O41 S41 N41 N41 15.9(9) . . . 2_576 ?
O42 S41 N41 N41 164.7(3) . . . 2_576 ?
C41 S41 N41 N41 -100.8(3) . . . 2_576 ?
O41 S41 N41 S41 15.9(9) . . . 2_576 ?
O42 S41 N41 S41 164.7(3) . . . 2_576 ?
N41 S41 N41 S41 -0.002(0) 2_576 . . 2_576 ?
C41 S41 N41 S41 -100.8(3) . . . 2_576 ?
C3 N2 C1 N5 1.4(3) . . . . ?
C6 N2 C1 N5 179.4(2) . . . . ?
C3 N2 C1 Cu1 -173.04(19) . . . . ?
C6 N2 C1 Cu1 4.9(3) . . . . ?
C4 N5 C1 N2 -1.4(3) . . . . ?
C18 N5 C1 N2 -179.1(2) . . . . ?
C4 N5 C1 Cu1 173.02(19) . . . . ?
C18 N5 C1 Cu1 -4.7(4) . . . . ?
C1 N2 C3 C4 -0.9(3) . . . . ?
C6 N2 C3 C4 -178.8(2) . . . . ?
N2 C3 C4 N5 -0.1(3) . . . . ?
C1 N5 C4 C3 1.0(3) . . . . ?
C18 N5 C4 C3 178.6(2) . . . . ?
C1 N2 C6 C11 -92.0(3) . . . . ?
C3 N2 C6 C11 85.7(3) . . . . ?
C1 N2 C6 C7 89.4(3) . . . . ?
C3 N2 C6 C7 -92.9(3) . . . . ?
C11 C6 C7 C8 -0.4(4) . . . . ?
N2 C6 C7 C8 178.2(2) . . . . ?
C11 C6 C7 C12 178.1(3) . . . . ?
N2 C6 C7 C12 -3.4(4) . . . . ?
C6 C7 C8 C9 -0.8(4) . . . . ?
C12 C7 C8 C9 -179.3(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C7 C6 C11 C10 1.3(4) . . . . ?
N2 C6 C11 C10 -177.2(2) . . . . ?
C7 C6 C11 C15 -178.7(3) . . . . ?
N2 C6 C11 C15 2.7(4) . . . . ?
C9 C10 C11 C6 -1.1(4) . . . . ?
C9 C10 C11 C15 178.9(3) . . . . ?
C8 C7 C12 C14 67.5(4) . . . . ?
C6 C7 C12 C14 -110.9(3) . . . . ?
C8 C7 C12 C13 -56.0(4) . . . . ?
C6 C7 C12 C13 125.6(3) . . . . ?
C6 C11 C15 C16 -118.0(3) . . . . ?
C10 C11 C15 C16 61.9(4) . . . . ?
C6 C11 C15 C17 117.1(3) . . . . ?
C10 C11 C15 C17 -62.9(4) . . . . ?
C1 N5 C18 C23 83.2(3) . . . . ?
C4 N5 C18 C23 -94.2(3) . . . . ?
C1 N5 C18 C19 -96.2(3) . . . . ?
C4 N5 C18 C19 86.5(3) . . . . ?
C23 C18 C19 C20 -1.2(5) . . . . ?
N5 C18 C19 C20 178.2(3) . . . . ?
C23 C18 C19 C24 179.5(3) . . . . ?
N5 C18 C19 C24 -1.1(4) . . . . ?
C18 C19 C20 C21 -0.1(5) . . . . ?
C24 C19 C20 C21 179.2(3) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C19 C18 C23 C22 1.0(5) . . . . ?
N5 C18 C23 C22 -178.3(3) . . . . ?
C19 C18 C23 C27 -177.7(3) . . . . ?
N5 C18 C23 C27 3.0(5) . . . . ?
C21 C22 C23 C18 0.4(6) . . . . ?
C21 C22 C23 C27 179.2(4) . . . . ?
C20 C19 C24 C26 -90.2(4) . . . . ?
C18 C19 C24 C26 89.0(4) . . . . ?
C20 C19 C24 C25 34.0(4) . . . . ?
C18 C19 C24 C25 -146.7(3) . . . . ?
C18 C23 C27 C29 -116.7(5) . . . . ?
C22 C23 C27 C29 64.6(5) . . . . ?
C18 C23 C27 C28 119.7(4) . . . . ?
C22 C23 C27 C28 -59.0(5) . . . . ?
O42A S41 C41 F41A -76.8(7) . . . . ?
O41A S41 C41 F41A 66.2(8) . . . . ?
O42A S41 C41 F43A 61.4(7) . . . . ?
O41A S41 C41 F43A -155.6(7) . . . . ?
O41 S41 C41 F43 -78.4(7) . . . . ?
N41 S41 C41 F43 65.3(6) . . . . ?
O42 S41 C41 F43 168.5(6) . . . . ?
N41 S41 C41 F43 -1.6(6) 2_576 . . . ?
O41 S41 C41 F41 51.2(7) . . . . ?
N41 S41 C41 F41 -165.1(6) . . . . ?
O42 S41 C41 F41 -61.9(6) . . . . ?
N41 S41 C41 F41 128.0(5) 2_576 . . . ?
O41 S41 C41 F42 162.1(5) . . . . ?
N41 S41 C41 F42 -54.2(4) . . . . ?
O42 S41 C41 F42 49.0(4) . . . . ?
N41 S41 C41 F42 -121.1(4) 2_576 . . . ?
O42A S41 C41 F42A 171.4(4) . . . . ?
O41A S41 C41 F42A -45.6(6) . . . . ?
C53 C51 C52 C53 20(3) 2_677 . . . ?
C51 C52 C53 C51 -20(3) . . . 2_677 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1541285'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.	2019-09-09 downloaded from the CCDC.
;
_audit_creation_date             2016-10-26
_audit_creation_method           'by CrystalStructure 4.2'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H46 Cu N6 O3 S'
_chemical_formula_moiety         'C35 H43 Cu N6 O3 S, 0.5(C6 H6)'
_chemical_formula_weight         730.43
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.2797(7)
_cell_length_b                   12.4184(10)
_cell_length_c                   16.0996(18)
_cell_angle_alpha                85.056(9)
_cell_angle_beta                 75.371(7)
_cell_angle_gamma                71.777(7)
_cell_volume                     1888.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3959
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      25.40
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770.00
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.973

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            23049
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6857
_reflns_number_gt                5286
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1211
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6857
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0615P)²+1.5390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.48126(4) 0.14836(3) 0.73986(2) 0.03342(14) Uani 1 1 d . . . . .
S35 S 0.17927(8) 0.28743(7) 0.78631(5) 0.0372(2) Uani 1 1 d . . . . .
O31 O 0.1083(3) 0.0771(2) 0.82858(16) 0.0525(6) Uani 1 1 d . . . . .
O35 O 0.2693(3) 0.3562(2) 0.75161(16) 0.0498(6) Uani 1 1 d . . . . .
O36 O 0.0646(2) 0.2979(2) 0.74820(14) 0.0469(6) Uani 1 1 d . . . . .
N2 N 0.7489(2) 0.1745(2) 0.74598(15) 0.0290(5) Uani 1 1 d . . . . .
N5 N 0.7627(2) 0.1063(2) 0.62593(15) 0.0306(6) Uani 1 1 d . . . . .
N30 N 0.2880(3) 0.1581(2) 0.77951(16) 0.0347(6) Uani 1 1 d . . . . .
N32 N 0.3438(3) -0.0325(3) 0.7917(2) 0.0520(8) Uani 1 1 d . . . . .
N33 N 0.2992(4) -0.1166(3) 0.8064(2) 0.0582(9) Uani 1 1 d . . . . .
N34 N 0.2718(6) -0.1966(4) 0.8173(3) 0.0941(15) Uani 1 1 d . . . . .
C1 C 0.6712(3) 0.1424(2) 0.70182(18) 0.0295(6) Uani 1 1 d . . . . .
C3 C 0.8866(3) 0.1569(3) 0.6994(2) 0.0369(7) Uani 1 1 d . . . . .
H3 H 0.9604 0.1718 0.7174 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8950(3) 0.1148(3) 0.6241(2) 0.0391(8) Uani 1 1 d . . . . .
H4 H 0.9762 0.0944 0.5778 0.047 Uiso 1 1 calc R U . . .
C6 C 0.6909(3) 0.2154(3) 0.83298(19) 0.0325(7) Uani 1 1 d . . . . .
C7 C 0.6942(4) 0.1363(3) 0.9000(2) 0.0377(7) Uani 1 1 d . . . . .
C8 C 0.6289(4) 0.1779(3) 0.9822(2) 0.0497(9) Uani 1 1 d . . . . .
H8 H 0.6288 0.1265 1.0295 0.060 Uiso 1 1 calc R U . . .
C9 C 0.5643(4) 0.2919(4) 0.9970(2) 0.0583(11) Uani 1 1 d . . . . .
H9 H 0.5175 0.3181 1.0537 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5674(5) 0.3677(3) 0.9301(3) 0.0588(11) Uani 1 1 d . . . . .
H10 H 0.5244 0.4464 0.9413 0.071 Uiso 1 1 calc R U . . .
C11 C 0.6321(4) 0.3321(3) 0.8459(2) 0.0435(8) Uani 1 1 d . . . . .
C12 C 0.7672(4) 0.0099(3) 0.8851(2) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.8263 0.0005 0.8249 0.058 Uiso 1 1 calc R U . . .
C13 C 0.8646(5) -0.0383(4) 0.9446(3) 0.0662(12) Uani 1 1 d . . . . .
H13A H 0.9219 -0.1159 0.9272 0.079 Uiso 1 1 calc R U . . .
H13B H 0.8086 -0.0392 1.0036 0.079 Uiso 1 1 calc R U . . .
H13C H 0.9265 0.0087 0.9414 0.079 Uiso 1 1 calc R U . . .
C14 C 0.6633(6) -0.0548(4) 0.8937(3) 0.0758(14) Uani 1 1 d . . . . .
H14A H 0.6073 -0.0506 0.9531 0.091 Uiso 1 1 calc R U . . .
H14B H 0.7141 -0.1342 0.8785 0.091 Uiso 1 1 calc R U . . .
H14C H 0.6008 -0.0218 0.8551 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6392(5) 0.4179(3) 0.7734(3) 0.0585(11) Uani 1 1 d . . . . .
H15 H 0.6871 0.3765 0.7180 0.070 Uiso 1 1 calc R U . . .
C16 C 0.7233(5) 0.4936(4) 0.7864(3) 0.0643(11) Uani 1 1 d . . . . .
H16A H 0.8170 0.4466 0.7920 0.077 Uiso 1 1 calc R U . . .
H16B H 0.6741 0.5382 0.8386 0.077 Uiso 1 1 calc R U . . .
H16C H 0.7330 0.5448 0.7369 0.077 Uiso 1 1 calc R U . . .
C17 C 0.4909(7) 0.4931(5) 0.7677(5) 0.111(2) Uani 1 1 d . . . . .
H17A H 0.4410 0.5309 0.8228 0.133 Uiso 1 1 calc R U . . .
H17B H 0.4382 0.4460 0.7544 0.133 Uiso 1 1 calc R U . . .
H17C H 0.4989 0.5503 0.7224 0.133 Uiso 1 1 calc R U . . .
C18 C 0.7308(3) 0.0569(3) 0.55832(19) 0.0336(7) Uani 1 1 d . . . . .
C19 C 0.7491(3) -0.0594(3) 0.5629(2) 0.0403(8) Uani 1 1 d . . . . .
C20 C 0.7235(4) -0.1069(3) 0.4953(2) 0.0517(9) Uani 1 1 d . . . . .
H20 H 0.7368 -0.1861 0.4952 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6794(4) -0.0401(4) 0.4294(2) 0.0574(11) Uani 1 1 d . . . . .
H21 H 0.6621 -0.0737 0.3840 0.069 Uiso 1 1 calc R U . . .
C22 C 0.6597(4) 0.0743(4) 0.4277(2) 0.0550(10) Uani 1 1 d . . . . .
H22 H 0.6280 0.1188 0.3815 0.066 Uiso 1 1 calc R U . . .
C23 C 0.6853(4) 0.1266(3) 0.4920(2) 0.0435(8) Uani 1 1 d . . . . .
C24 C 0.7954(4) -0.1333(3) 0.6361(2) 0.0480(9) Uani 1 1 d . . . . .
H24 H 0.7946 -0.0820 0.6809 0.058 Uiso 1 1 calc R U . . .
C25 C 0.9431(6) -0.2105(6) 0.6083(4) 0.127(3) Uani 1 1 d . . . . .
H25A H 1.0065 -0.1655 0.5827 0.152 Uiso 1 1 calc R U . . .
H25B H 0.9467 -0.2640 0.5658 0.152 Uiso 1 1 calc R U . . .
H25C H 0.9726 -0.2525 0.6581 0.152 Uiso 1 1 calc R U . . .
C26 C 0.6953(6) -0.1999(4) 0.6770(3) 0.0803(14) Uani 1 1 d . . . . .
H26A H 0.6980 -0.2546 0.6357 0.096 Uiso 1 1 calc R U . . .
H26B H 0.5994 -0.1480 0.6943 0.096 Uiso 1 1 calc R U . . .
H26C H 0.7236 -0.2405 0.7276 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6590(4) 0.2540(3) 0.4915(2) 0.0517(9) Uani 1 1 d . . . . .
H27 H 0.7245 0.2690 0.5224 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6876(5) 0.3046(4) 0.4016(3) 0.0745(13) Uani 1 1 d . . . . .
H28A H 0.6138 0.3037 0.3734 0.089 Uiso 1 1 calc R U . . .
H28B H 0.7796 0.2597 0.3681 0.089 Uiso 1 1 calc R U . . .
H28C H 0.6877 0.3829 0.4054 0.089 Uiso 1 1 calc R U . . .
C29 C 0.5106(5) 0.3141(4) 0.5392(3) 0.0772(14) Uani 1 1 d . . . . .
H29A H 0.4936 0.2847 0.5981 0.093 Uiso 1 1 calc R U . . .
H29B H 0.4437 0.3012 0.5101 0.093 Uiso 1 1 calc R U . . .
H29C H 0.4978 0.3956 0.5402 0.093 Uiso 1 1 calc R U . . .
C31 C 0.2315(4) 0.0726(3) 0.8030(2) 0.0387(8) Uani 1 1 d . . . . .
C36 C 0.1112(3) 0.3153(3) 0.8972(2) 0.0366(7) Uani 1 1 d . . . . .
C37 C -0.0238(4) 0.3153(3) 0.9367(2) 0.0423(8) Uani 1 1 d . . . . .
H37 H -0.0818 0.2993 0.9048 0.051 Uiso 1 1 calc R U . . .
C38 C -0.0744(4) 0.3389(3) 1.0233(2) 0.0466(9) Uani 1 1 d . . . . .
H38 H -0.1687 0.3411 1.0505 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0095(4) 0.3594(3) 1.0713(2) 0.0480(9) Uani 1 1 d . . . . .
C40 C 0.1451(4) 0.3586(3) 1.0298(2) 0.0524(9) Uani 1 1 d . . . . .
H40 H 0.2035 0.3735 1.0618 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1978(4) 0.3367(3) 0.9433(2) 0.0464(8) Uani 1 1 d . . . . .
H41 H 0.2913 0.3364 0.9158 0.056 Uiso 1 1 calc R U . . .
C42 C -0.0421(6) 0.3792(4) 1.1666(2) 0.0681(12) Uani 1 1 d . . . . .
H42A H 0.0198 0.4125 1.1861 0.082 Uiso 1 1 calc R U . . .
H42B H -0.0411 0.3069 1.1965 0.082 Uiso 1 1 calc R U . . .
H42C H -0.1384 0.4312 1.1793 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1315(6) 0.5178(4) 0.4749(3) 0.0785(14) Uani 1 1 d . . . . .
H51 H 0.2213 0.5300 0.4569 0.094 Uiso 1 1 calc R U . . .
C52 C 0.0975(6) 0.4592(4) 0.5491(3) 0.0760(14) Uani 1 1 d . . . . .
H52 H 0.1637 0.4313 0.5836 0.091 Uiso 1 1 calc R U . . .
C53 C -0.0304(6) 0.4407(4) 0.5735(3) 0.0789(14) Uani 1 1 d . . . . .
H53 H -0.0516 0.3988 0.6246 0.095 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 1.872(3) . ?
Cu1 N30 1.895(3) . ?
S35 O36 1.428(2) . ?
S35 O35 1.431(3) . ?
S35 N30 1.639(3) . ?
S35 C36 1.766(3) . ?
O31 C31 1.214(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.383(4) . ?
N2 C6 1.445(4) . ?
N5 C1 1.353(4) . ?
N5 C4 1.389(4) . ?
N5 C18 1.446(4) . ?
N30 C31 1.347(4) . ?
N32 N33 1.247(5) . ?
N32 C31 1.436(5) . ?
N33 N34 1.104(5) . ?
C3 C4 1.334(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.395(4) . ?
C6 C11 1.396(4) . ?
C7 C8 1.386(5) . ?
C7 C12 1.523(5) . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C15 1.516(5) . ?
C12 C14 1.500(6) . ?
C12 C13 1.512(5) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.519(6) . ?
C15 C17 1.540(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.395(5) . ?
C18 C23 1.395(5) . ?
C19 C20 1.398(5) . ?
C19 C24 1.510(5) . ?
C20 C21 1.370(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C27 1.519(5) . ?
C24 C25 1.498(6) . ?
C24 C26 1.507(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.506(6) . ?
C27 C28 1.523(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C36 C37 1.372(5) . ?
C36 C41 1.390(5) . ?
C37 C38 1.383(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(6) . ?
C39 C42 1.505(5) . ?
C40 C41 1.378(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C52 1.369(7) . ?
C51 C53 1.400(7) 2_566 ?
C51 H51 0.9500 . ?
C52 C53 1.359(7) . ?
C52 H52 0.9500 . ?
C53 C51 1.400(7) 2_566 ?
C53 H53 0.9500 . ?

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 N30 178.52(12) . . ?
O36 S35 O35 117.46(15) . . ?
O36 S35 N30 112.06(14) . . ?
O35 S35 N30 103.72(14) . . ?
O36 S35 C36 108.55(15) . . ?
O35 S35 C36 108.60(15) . . ?
N30 S35 C36 105.80(14) . . ?
C1 N2 C3 111.8(2) . . ?
C1 N2 C6 121.7(2) . . ?
C3 N2 C6 126.4(2) . . ?
C1 N5 C4 111.0(2) . . ?
C1 N5 C18 124.6(2) . . ?
C4 N5 C18 124.2(2) . . ?
C31 N30 S35 117.4(2) . . ?
C31 N30 Cu1 127.8(2) . . ?
S35 N30 Cu1 114.73(15) . . ?
N33 N32 C31 112.3(3) . . ?
N34 N33 N32 173.8(5) . . ?
N5 C1 N2 103.8(2) . . ?
N5 C1 Cu1 129.4(2) . . ?
N2 C1 Cu1 126.8(2) . . ?
C4 C3 N2 106.2(3) . . ?
C4 C3 H3 126.9 . . ?
N2 C3 H3 126.9 . . ?
C3 C4 N5 107.2(3) . . ?
C3 C4 H4 126.4 . . ?
N5 C4 H4 126.4 . . ?
C7 C6 C11 123.1(3) . . ?
C7 C6 N2 118.4(3) . . ?
C11 C6 N2 118.5(3) . . ?
C8 C7 C6 116.9(3) . . ?
C8 C7 C12 120.8(3) . . ?
C6 C7 C12 122.3(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 116.8(3) . . ?
C10 C11 C15 120.5(3) . . ?
C6 C11 C15 122.7(3) . . ?
C14 C12 C13 110.7(3) . . ?
C14 C12 C7 111.9(3) . . ?
C13 C12 C7 111.2(3) . . ?
C14 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C7 C12 H12 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 110.4(3) . . ?
C11 C15 C17 111.3(4) . . ?
C16 C15 C17 108.6(3) . . ?
C11 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C17 C15 H15 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.5(3) . . ?
C19 C18 N5 117.4(3) . . ?
C23 C18 N5 119.0(3) . . ?
C18 C19 C20 116.9(3) . . ?
C18 C19 C24 123.0(3) . . ?
C20 C19 C24 120.2(3) . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C18 116.6(3) . . ?
C22 C23 C27 121.2(3) . . ?
C18 C23 C27 122.1(3) . . ?
C25 C24 C26 110.8(4) . . ?
C25 C24 C19 111.6(3) . . ?
C26 C24 C19 112.1(3) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
C19 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C23 111.1(3) . . ?
C29 C27 C28 109.3(3) . . ?
C23 C27 C28 113.4(3) . . ?
C29 C27 H27 107.6 . . ?
C23 C27 H27 107.6 . . ?
C28 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O31 C31 N30 128.8(3) . . ?
O31 C31 N32 122.7(3) . . ?
N30 C31 N32 108.5(3) . . ?
C37 C36 C41 121.0(3) . . ?
C37 C36 S35 120.7(3) . . ?
C41 C36 S35 118.3(3) . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 118.1(3) . . ?
C38 C39 C42 121.8(4) . . ?
C40 C39 C42 120.1(4) . . ?
C41 C40 C39 121.8(3) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C40 C41 C36 118.5(3) . . ?
C40 C41 H41 120.7 . . ?
C36 C41 H41 120.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 C51 C53 118.1(5) . 2_566 ?
C52 C51 H51 120.9 . . ?
C53 C51 H51 120.9 2_566 . ?
C53 C52 C51 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C51 121.5(4) . 2_566 ?
C52 C53 H53 119.3 . . ?
C51 C53 H53 119.3 2_566 . ?

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
O36 S35 N30 C31 -48.3(3) . . . . ?
O35 S35 N30 C31 -175.9(2) . . . . ?
C36 S35 N30 C31 69.8(3) . . . . ?
O36 S35 N30 Cu1 132.33(15) . . . . ?
O35 S35 N30 Cu1 4.67(19) . . . . ?
C36 S35 N30 Cu1 -109.55(16) . . . . ?
C4 N5 C1 N2 0.7(3) . . . . ?
C18 N5 C1 N2 176.1(3) . . . . ?
C4 N5 C1 Cu1 -179.2(2) . . . . ?
C18 N5 C1 Cu1 -3.9(4) . . . . ?
C3 N2 C1 N5 -1.1(3) . . . . ?
C6 N2 C1 N5 -177.8(2) . . . . ?
C3 N2 C1 Cu1 178.9(2) . . . . ?
C6 N2 C1 Cu1 2.2(4) . . . . ?
C1 N2 C3 C4 1.0(4) . . . . ?
C6 N2 C3 C4 177.6(3) . . . . ?
N2 C3 C4 N5 -0.5(4) . . . . ?
C1 N5 C4 C3 -0.2(4) . . . . ?
C18 N5 C4 C3 -175.5(3) . . . . ?
C1 N2 C6 C7 85.6(3) . . . . ?
C3 N2 C6 C7 -90.7(4) . . . . ?
C1 N2 C6 C11 -93.4(4) . . . . ?
C3 N2 C6 C11 90.3(4) . . . . ?
C11 C6 C7 C8 3.3(5) . . . . ?
N2 C6 C7 C8 -175.7(3) . . . . ?
C11 C6 C7 C12 -175.9(3) . . . . ?
N2 C6 C7 C12 5.1(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C12 C7 C8 C9 179.0(4) . . . . ?
C7 C8 C9 C10 -2.2(6) . . . . ?
C8 C9 C10 C11 1.6(6) . . . . ?
C9 C10 C11 C6 1.3(6) . . . . ?
C9 C10 C11 C15 -177.5(4) . . . . ?
C7 C6 C11 C10 -3.9(5) . . . . ?
N2 C6 C11 C10 175.1(3) . . . . ?
C7 C6 C11 C15 175.0(3) . . . . ?
N2 C6 C11 C15 -6.1(5) . . . . ?
C8 C7 C12 C14 75.7(4) . . . . ?
C6 C7 C12 C14 -105.1(4) . . . . ?
C8 C7 C12 C13 -48.7(5) . . . . ?
C6 C7 C12 C13 130.5(4) . . . . ?
C10 C11 C15 C16 62.0(5) . . . . ?
C6 C11 C15 C16 -116.8(4) . . . . ?
C10 C11 C15 C17 -58.8(5) . . . . ?
C6 C11 C15 C17 122.5(4) . . . . ?
C1 N5 C18 C19 -85.8(4) . . . . ?
C4 N5 C18 C19 89.0(4) . . . . ?
C1 N5 C18 C23 94.9(4) . . . . ?
C4 N5 C18 C23 -90.3(4) . . . . ?
C23 C18 C19 C20 1.8(5) . . . . ?
N5 C18 C19 C20 -177.4(3) . . . . ?
C23 C18 C19 C24 -178.6(3) . . . . ?
N5 C18 C19 C24 2.2(5) . . . . ?
C18 C19 C20 C21 -1.4(5) . . . . ?
C24 C19 C20 C21 179.0(3) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C21 C22 C23 C27 -178.0(4) . . . . ?
C19 C18 C23 C22 -0.9(5) . . . . ?
N5 C18 C23 C22 178.3(3) . . . . ?
C19 C18 C23 C27 176.7(3) . . . . ?
N5 C18 C23 C27 -4.1(5) . . . . ?
C18 C19 C24 C25 -109.1(5) . . . . ?
C20 C19 C24 C25 70.5(5) . . . . ?
C18 C19 C24 C26 126.0(4) . . . . ?
C20 C19 C24 C26 -54.4(5) . . . . ?
C22 C23 C27 C29 90.1(4) . . . . ?
C18 C23 C27 C29 -87.4(4) . . . . ?
C22 C23 C27 C28 -33.5(5) . . . . ?
C18 C23 C27 C28 149.0(3) . . . . ?
S35 N30 C31 O31 0.6(5) . . . . ?
Cu1 N30 C31 O31 179.9(3) . . . . ?
S35 N30 C31 N32 179.7(2) . . . . ?
Cu1 N30 C31 N32 -1.0(4) . . . . ?
N33 N32 C31 O31 3.9(5) . . . . ?
N33 N32 C31 N30 -175.3(3) . . . . ?
O36 S35 C36 C37 15.4(3) . . . . ?
O35 S35 C36 C37 144.2(3) . . . . ?
N30 S35 C36 C37 -105.0(3) . . . . ?
O36 S35 C36 C41 -164.8(3) . . . . ?
O35 S35 C36 C41 -36.0(3) . . . . ?
N30 S35 C36 C41 74.8(3) . . . . ?
C41 C36 C37 C38 1.1(5) . . . . ?
S35 C36 C37 C38 -179.2(3) . . . . ?
C36 C37 C38 C39 -1.8(5) . . . . ?
C37 C38 C39 C40 1.7(5) . . . . ?
C37 C38 C39 C42 -176.8(3) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C42 C39 C40 C41 177.7(3) . . . . ?
C39 C40 C41 C36 0.1(6) . . . . ?
C37 C36 C41 C40 -0.2(5) . . . . ?
S35 C36 C41 C40 180.0(3) . . . . ?
C53 C51 C52 C53 1.1(8) 2_566 . . . ?
C51 C52 C53 C51 -1.1(9) . . . 2_566 ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene/pentane'
_chemical_properties_physical    ', Air-sensitive'
