# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_H2L3
_database_code_depnum_ccdc_archive 'CCDC 1957117'
loop_
_audit_author_name
_audit_author_address
'Fernando Avecilla'
;University of Coruna
Spain
;
_audit_update_record             
;
2019-10-02 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H35 Cl2 N2 O2'
_chemical_formula_sum            'C26 H35 Cl2 N2 O2'
_chemical_formula_weight         478.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6699(5)
_cell_length_b                   10.4890(5)
_cell_length_c                   14.1542(7)
_cell_angle_alpha                98.933(2)
_cell_angle_beta                 92.810(2)
_cell_angle_gamma                116.519(2)
_cell_volume                     1257.57(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53263
_cell_measurement_theta_min      4.428
_cell_measurement_theta_max      52.757

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            53243
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.40
_reflns_number_total             5146
_reflns_number_gt                4711
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_cell_refinement       
'SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite'
_computing_data_reduction        
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0477P)²+1.0576P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5146
_refine_ls_number_parameters     359
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.36920(7) -0.36585(8) 0.11705(4) 0.0678(3) Uani 1 1 d . . .
O1 O 0.20353(18) -0.14428(18) -0.06266(11) 0.0391(4) Uani 1 1 d . B .
H1O H 0.270(3) -0.070(3) -0.024(2) 0.053(8) Uiso 1 1 d . . .
N1 N 0.34847(18) 0.05432(18) 0.09328(12) 0.0305(4) Uani 1 1 d . B .
C1 C 0.5397(3) 0.2357(2) 0.22240(15) 0.0396(5) Uani 1 1 d DU . .
H1 H 0.641(3) 0.251(3) 0.2283(19) 0.047(7) Uiso 1 1 d . . .
Cl2 Cl 0.39610(7) -0.42266(7) 0.44872(4) 0.04508(16) Uani 1 1 d . . .
O2 O 0.23097(17) 0.02689(15) 0.37049(10) 0.0319(3) Uani 1 1 d . . .
H2O H 0.299(3) 0.076(3) 0.332(2) 0.061(9) Uiso 1 1 d . . .
N2 N 0.44531(18) 0.09737(17) 0.25398(11) 0.0282(3) Uani 1 1 d . B .
C2 C 0.4738(2) 0.2074(2) 0.11676(17) 0.0400(5) Uani 1 1 d DU B .
H2 H 0.4106 0.2590 0.1226 0.048 Uiso 1 1 calc R A 2
C3 C 0.3895(2) -0.0136(2) 0.16507(13) 0.0291(4) Uani 1 1 d . . .
H3B H 0.298(3) -0.101(2) 0.1735(16) 0.030(5) Uiso 1 1 d . . .
H3A H 0.476(3) -0.038(2) 0.1441(16) 0.033(6) Uiso 1 1 d . . .
C4 C 0.1920(2) 0.0456(2) 0.10083(14) 0.0283(4) Uani 1 1 d . . .
H4B H 0.184(2) 0.084(2) 0.1656(16) 0.026(5) Uiso 1 1 d . . .
H4A H 0.184(3) 0.112(2) 0.0610(16) 0.032(6) Uiso 1 1 d . . .
C5 C 0.0613(2) -0.1068(2) 0.06450(13) 0.0266(4) Uani 1 1 d . B .
C6 C -0.0741(2) -0.1575(2) 0.10936(13) 0.0300(4) Uani 1 1 d . . .
C7 C -0.1933(2) -0.2953(2) 0.06815(14) 0.0371(5) Uani 1 1 d . B .
C8 C -0.1806(3) -0.3812(2) -0.01235(14) 0.0367(5) Uani 1 1 d . . .
H8 H -0.267(3) -0.476(3) -0.0355(17) 0.039(6) Uiso 1 1 d . . .
C9 C -0.0472(2) -0.3329(2) -0.05656(13) 0.0319(4) Uani 1 1 d . B .
C10 C 0.0729(2) -0.1936(2) -0.01753(13) 0.0292(4) Uani 1 1 d . . .
C11 C -0.0279(3) -0.4244(2) -0.14419(15) 0.0383(5) Uani 1 1 d . . .
H11 H 0.076(3) -0.409(3) -0.1347(19) 0.048(7) Uiso 1 1 d . . .
C12 C -0.1404(3) -0.5859(2) -0.15875(16) 0.0461(6) Uani 1 1 d . B .
H12A H -0.1330 -0.6199 -0.1005 0.069 Uiso 1 1 calc R . .
H12B H -0.1141 -0.6385 -0.2104 0.069 Uiso 1 1 calc R . .
H12C H -0.2450 -0.6010 -0.1746 0.069 Uiso 1 1 calc R . .
C13 C -0.0408(4) -0.3682(3) -0.23583(16) 0.0527(7) Uani 1 1 d . B .
H13A H -0.1424 -0.3743 -0.2473 0.079 Uiso 1 1 calc R . .
H13B H -0.0252 -0.4262 -0.2896 0.079 Uiso 1 1 calc R . .
H13C H 0.0371 -0.2688 -0.2282 0.079 Uiso 1 1 calc R . .
C14 C -0.0920(2) -0.0659(2) 0.19596(15) 0.0384(5) Uani 1 1 d . B .
H14A H -0.0067 -0.0365 0.2458 0.058 Uiso 1 1 calc R . .
H14B H -0.1884 -0.1215 0.2192 0.058 Uiso 1 1 calc R . .
H14C H -0.0924 0.0186 0.1782 0.058 Uiso 1 1 calc R . .
C15 C 0.6181(3) -0.1615(3) 0.37476(17) 0.0410(5) Uani 1 1 d . . .
H15A H 0.6642 -0.1712 0.4331 0.062 Uiso 1 1 calc R . .
H15B H 0.6843 -0.0691 0.3593 0.062 Uiso 1 1 calc R . .
H15C H 0.6062 -0.2380 0.3230 0.062 Uiso 1 1 calc R . .
C16 C 0.4181(2) -0.0653(2) 0.36862(12) 0.0276(4) Uani 1 1 d . B .
C17 C 0.4605(2) -0.1708(2) 0.38873(13) 0.0300(4) Uani 1 1 d . . .
C18 C 0.3518(2) -0.2857(2) 0.42478(13) 0.0308(4) Uani 1 1 d . . .
C19 C 0.2083(2) -0.2975(2) 0.44327(13) 0.0290(4) Uani 1 1 d . . .
H19 H 0.137(3) -0.379(2) 0.4681(16) 0.030(5) Uiso 1 1 d . . .
C20 C 0.1654(2) -0.1924(2) 0.42507(13) 0.0272(4) Uani 1 1 d . . .
C21 C 0.2719(2) -0.0772(2) 0.38773(12) 0.0267(4) Uani 1 1 d . . .
C22 C 0.0058(2) -0.2076(2) 0.44272(15) 0.0342(4) Uani 1 1 d . . .
H22 H 0.004(3) -0.118(3) 0.4331(18) 0.045(7) Uiso 1 1 d . . .
C23 C -0.0219(3) -0.2173(3) 0.54704(17) 0.0455(5) Uani 1 1 d . . .
H23A H -0.0214 -0.3037 0.5610 0.068 Uiso 1 1 calc R . .
H23B H -0.1211 -0.2206 0.5563 0.068 Uiso 1 1 calc R . .
H23C H 0.0592 -0.1336 0.5895 0.068 Uiso 1 1 calc R . .
C24 C -0.1215(3) -0.3387(3) 0.37401(19) 0.0474(6) Uani 1 1 d . . .
H24A H -0.1060 -0.3280 0.3086 0.071 Uiso 1 1 calc R . .
H24B H -0.2214 -0.3457 0.3854 0.071 Uiso 1 1 calc R . .
H24C H -0.1173 -0.4253 0.3845 0.071 Uiso 1 1 calc R . .
C25 C 0.5275(2) 0.0657(2) 0.32975(14) 0.0334(4) Uani 1 1 d . . .
H25B H 0.616(3) 0.056(3) 0.3077(19) 0.047(7) Uiso 1 1 d . . .
H25A H 0.575(3) 0.153(3) 0.3805(18) 0.042(6) Uiso 1 1 d . . .
C26A C 0.5079(5) 0.3549(3) 0.2800(2) 0.0519(11) Uani 0.701(5) 1 d PDU B 1
H26A H 0.3990 0.3284 0.2678 0.078 Uiso 0.701(5) 1 calc PR B 1
H26B H 0.5682 0.4455 0.2605 0.078 Uiso 0.701(5) 1 calc PR B 1
H26C H 0.5366 0.3651 0.3477 0.078 Uiso 0.701(5) 1 calc PR B 1
C26B C 0.5618(8) 0.2702(9) 0.0539(6) 0.046(2) Uani 0.299(5) 1 d PDU B 2
H26D H 0.6135 0.2149 0.0293 0.055 Uiso 0.299(5) 1 calc PR B 2
H26E H 0.6381 0.3666 0.0845 0.055 Uiso 0.299(5) 1 calc PR B 2
H26F H 0.4984 0.2752 0.0017 0.055 Uiso 0.299(5) 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C7 1.753(2) . ?
O1 C10 1.367(2) . ?
O1 H1O 0.84(3) . ?
N1 C3 1.461(2) . ?
N1 C4 1.485(3) . ?
N1 C2 1.488(2) . ?
C1 N2 1.482(3) . ?
C1 C2 1.526(3) . ?
C1 C26A 1.541(4) . ?
C1 H1 0.92(3) . ?
Cl2 C18 1.7464(19) . ?
O2 C21 1.367(2) . ?
O2 H2O 0.90(3) . ?
N2 C3 1.465(2) . ?
N2 C25 1.468(3) . ?
C2 C26B 1.306(7) . ?
C2 H2 0.9800 . ?
C3 H3B 0.98(2) . ?
C3 H3A 1.02(2) . ?
C4 C5 1.515(2) . ?
C4 H4B 0.96(2) . ?
C4 H4A 0.98(2) . ?
C5 C10 1.401(3) . ?
C5 C6 1.402(3) . ?
C6 C7 1.393(3) . ?
C6 C14 1.503(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.96(2) . ?
C9 C10 1.400(3) . ?
C9 C11 1.519(3) . ?
C11 C12 1.523(3) . ?
C11 C13 1.527(3) . ?
C11 H11 0.95(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.508(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.402(3) . ?
C16 C21 1.406(3) . ?
C16 C25 1.518(3) . ?
C17 C18 1.389(3) . ?
C18 C19 1.378(3) . ?
C19 C20 1.394(3) . ?
C19 H19 0.96(2) . ?
C20 C21 1.393(3) . ?
C20 C22 1.516(3) . ?
C22 C24 1.519(3) . ?
C22 C23 1.524(3) . ?
C22 H22 0.97(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25B 0.97(3) . ?
C25 H25A 0.98(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?

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
C10 O1 H1O 104.9(19) . . ?
C3 N1 C4 111.42(15) . . ?
C3 N1 C2 103.50(15) . . ?
C4 N1 C2 111.62(16) . . ?
N2 C1 C2 104.30(16) . . ?
N2 C1 C26A 108.3(2) . . ?
C2 C1 C26A 108.6(2) . . ?
N2 C1 H1 106.9(17) . . ?
C2 C1 H1 111.2(17) . . ?
C26A C1 H1 116.7(17) . . ?
C21 O2 H2O 104.8(19) . . ?
C3 N2 C25 113.38(16) . . ?
C3 N2 C1 104.60(15) . . ?
C25 N2 C1 114.75(16) . . ?
C26B C2 N1 122.8(4) . . ?
C26B C2 C1 121.4(4) . . ?
N1 C2 C1 106.40(16) . . ?
C26B C2 H2 100.2 . . ?
N1 C2 H2 100.2 . . ?
C1 C2 H2 100.2 . . ?
N1 C3 N2 104.44(15) . . ?
N1 C3 H3B 111.0(13) . . ?
N2 C3 H3B 110.8(13) . . ?
N1 C3 H3A 109.3(13) . . ?
N2 C3 H3A 110.8(13) . . ?
H3B C3 H3A 110.4(18) . . ?
N1 C4 C5 112.41(16) . . ?
N1 C4 H4B 111.5(12) . . ?
C5 C4 H4B 111.1(12) . . ?
N1 C4 H4A 105.9(13) . . ?
C5 C4 H4A 109.8(13) . . ?
H4B C4 H4A 105.7(17) . . ?
C10 C5 C6 120.23(17) . . ?
C10 C5 C4 119.57(17) . . ?
C6 C5 C4 120.09(17) . . ?
C7 C6 C5 116.83(18) . . ?
C7 C6 C14 121.51(18) . . ?
C5 C6 C14 121.64(17) . . ?
C8 C7 C6 122.69(19) . . ?
C8 C7 Cl1 117.14(15) . . ?
C6 C7 Cl1 120.16(17) . . ?
C9 C8 C7 120.96(18) . . ?
C9 C8 H8 121.1(14) . . ?
C7 C8 H8 117.9(14) . . ?
C8 C9 C10 117.32(18) . . ?
C8 C9 C11 122.60(18) . . ?
C10 C9 C11 120.08(19) . . ?
O1 C10 C9 117.37(18) . . ?
O1 C10 C5 120.69(17) . . ?
C9 C10 C5 121.93(18) . . ?
C9 C11 C12 113.8(2) . . ?
C9 C11 C13 111.28(18) . . ?
C12 C11 C13 110.01(18) . . ?
C9 C11 H11 106.1(16) . . ?
C12 C11 H11 110.1(16) . . ?
C13 C11 H11 105.2(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 H15A 109.5 . . ?
C17 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.59(18) . . ?
C17 C16 C25 122.14(17) . . ?
C21 C16 C25 118.24(17) . . ?
C18 C17 C16 117.33(17) . . ?
C18 C17 C15 120.04(18) . . ?
C16 C17 C15 122.62(19) . . ?
C19 C18 C17 123.04(18) . . ?
C19 C18 Cl2 117.49(16) . . ?
C17 C18 Cl2 119.47(15) . . ?
C18 C19 C20 120.32(19) . . ?
C18 C19 H19 120.3(13) . . ?
C20 C19 H19 119.4(13) . . ?
C21 C20 C19 117.57(17) . . ?
C21 C20 C22 122.08(16) . . ?
C19 C20 C22 120.32(18) . . ?
O2 C21 C20 117.85(16) . . ?
O2 C21 C16 120.02(18) . . ?
C20 C21 C16 122.13(17) . . ?
C20 C22 C24 110.62(17) . . ?
C20 C22 C23 111.99(17) . . ?
C24 C22 C23 110.5(2) . . ?
C20 C22 H22 107.1(15) . . ?
C24 C22 H22 110.9(15) . . ?
C23 C22 H22 105.5(15) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C16 111.83(16) . . ?
N2 C25 H25B 111.3(15) . . ?
C16 C25 H25B 112.1(15) . . ?
N2 C25 H25A 106.5(14) . . ?
C16 C25 H25A 111.0(14) . . ?
H25B C25 H25A 104(2) . . ?
C1 C26A H26A 109.5 . . ?
C1 C26A H26B 109.5 . . ?
C1 C26A H26C 109.5 . . ?
C2 C26B H26D 109.5 . . ?
C2 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C2 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
C2 C1 N2 C3 25.0(2) . . . . ?
C26A C1 N2 C3 140.5(2) . . . . ?
C2 C1 N2 C25 149.84(18) . . . . ?
C26A C1 N2 C25 -94.6(2) . . . . ?
C3 N1 C2 C26B 123.8(5) . . . . ?
C4 N1 C2 C26B -116.2(5) . . . . ?
C3 N1 C2 C1 -23.0(2) . . . . ?
C4 N1 C2 C1 97.0(2) . . . . ?
N2 C1 C2 C26B -148.6(5) . . . . ?
C26A C1 C2 C26B 96.1(5) . . . . ?
N2 C1 C2 N1 -1.2(2) . . . . ?
C26A C1 C2 N1 -116.6(2) . . . . ?
C4 N1 C3 N2 -81.00(18) . . . . ?
C2 N1 C3 N2 39.1(2) . . . . ?
C25 N2 C3 N1 -166.20(15) . . . . ?
C1 N2 C3 N1 -40.5(2) . . . . ?
C3 N1 C4 C5 -72.46(19) . . . . ?
C2 N1 C4 C5 172.37(16) . . . . ?
N1 C4 C5 C10 -39.0(2) . . . . ?
N1 C4 C5 C6 144.70(17) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
C4 C5 C6 C7 175.95(18) . . . . ?
C10 C5 C6 C14 -178.48(18) . . . . ?
C4 C5 C6 C14 -2.2(3) . . . . ?
C5 C6 C7 C8 1.0(3) . . . . ?
C14 C6 C7 C8 179.2(2) . . . . ?
C5 C6 C7 Cl1 -178.18(15) . . . . ?
C14 C6 C7 Cl1 0.0(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
Cl1 C7 C8 C9 178.78(16) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C7 C8 C9 C11 179.28(19) . . . . ?
C8 C9 C10 O1 -178.45(17) . . . . ?
C11 C9 C10 O1 1.4(3) . . . . ?
C8 C9 C10 C5 1.5(3) . . . . ?
C11 C9 C10 C5 -178.57(18) . . . . ?
C6 C5 C10 O1 179.01(17) . . . . ?
C4 C5 C10 O1 2.7(3) . . . . ?
C6 C5 C10 C9 -1.0(3) . . . . ?
C4 C5 C10 C9 -177.27(17) . . . . ?
C8 C9 C11 C12 -18.7(3) . . . . ?
C10 C9 C11 C12 161.43(19) . . . . ?
C8 C9 C11 C13 106.2(2) . . . . ?
C10 C9 C11 C13 -73.6(3) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C25 C16 C17 C18 179.52(16) . . . . ?
C21 C16 C17 C15 -176.94(17) . . . . ?
C25 C16 C17 C15 0.9(3) . . . . ?
C16 C17 C18 C19 -1.6(3) . . . . ?
C15 C17 C18 C19 177.08(18) . . . . ?
C16 C17 C18 Cl2 178.59(13) . . . . ?
C15 C17 C18 Cl2 -2.7(2) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
Cl2 C18 C19 C20 -179.54(14) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C18 C19 C20 C22 178.25(17) . . . . ?
C19 C20 C21 O2 -179.47(16) . . . . ?
C22 C20 C21 O2 2.5(3) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C22 C20 C21 C16 -178.05(17) . . . . ?
C17 C16 C21 O2 178.47(16) . . . . ?
C25 C16 C21 O2 0.6(2) . . . . ?
C17 C16 C21 C20 -0.9(3) . . . . ?
C25 C16 C21 C20 -178.85(17) . . . . ?
C21 C20 C22 C24 112.3(2) . . . . ?
C19 C20 C22 C24 -65.7(2) . . . . ?
C21 C20 C22 C23 -124.0(2) . . . . ?
C19 C20 C22 C23 58.1(3) . . . . ?
C3 N2 C25 C16 -68.2(2) . . . . ?
C1 N2 C25 C16 171.73(17) . . . . ?
C17 C16 C25 N2 138.48(18) . . . . ?
C21 C16 C25 N2 -43.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O N1 0.84(3) 1.83(3) 2.615(2) 155(3) .
O2 H2O N2 0.90(3) 1.80(3) 2.628(2) 153(3) .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 1962836'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Department of Chemistry University of Washington Seattle Washington United States
United States of America
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_date             2016-07-13T11:29:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 SA_35
;
_chemical_name_common            SA_35
_chemical_formula_moiety         'C28 H42 Cl2 Cu N2 O3 S'
_chemical_formula_sum            'C28 H42 Cl2 Cu N2 O3 S'
_chemical_formula_weight         621.14

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'



_cell_length_a                   13.4263(11)
_cell_length_b                   10.4815(7)
_cell_length_c                   22.0703(19)
_cell_angle_alpha                90
_cell_angle_beta                 88.723(2)
_cell_angle_gamma                90
_cell_volume                     3105.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    19872
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_special_details           
;
 240 sec, 1 degree, 30 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_T_max  0.953

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1714
_diffrn_reflns_av_unetI/netI     0.145
_diffrn_reflns_number            19872
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.99
_reflns_number_total             5643
_reflns_number_gt                1952
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5643
_refine_ls_number_parameters     355
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2172
_refine_ls_R_factor_gt           0.071
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1341
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7653(5) -0.1629(8) 0.9632(4) 0.092(2) Uani 1 1 d . . .
C2 C 0.8094(5) -0.2801(9) 0.9786(3) 0.091(2) Uani 1 1 d . . .
C3 C 0.8324(5) -0.3649(8) 0.9340(4) 0.114(3) Uani 1 1 d . . .
H3 H 0.8623 -0.4419 0.9438 0.137 Uiso 1 1 calc R . .
C4 C 0.8116(6) -0.3379(11) 0.8734(4) 0.124(3) Uani 1 1 d . . .
C5 C 0.7685(7) -0.2256(11) 0.8563(4) 0.116(3) Uani 1 1 d . . .
C6 C 0.7421(5) -0.1355(9) 0.9010(3) 0.096(2) Uani 1 1 d . . .
C7 C 0.6870(6) -0.0152(9) 0.8856(3) 0.106(2) Uani 1 1 d . . .
H7A H 0.6954 -0.0011 0.8424 0.128 Uiso 1 1 calc R . .
H7B H 0.6167 -0.0303 0.8936 0.128 Uiso 1 1 calc R . .
C8 C 0.7480(7) -0.2021(10) 0.7887(3) 0.167(4) Uani 1 1 d . . .
H8A H 0.8048 -0.1615 0.7698 0.251 Uiso 1 1 calc R . .
H8B H 0.6908 -0.1479 0.7852 0.251 Uiso 1 1 calc R . .
H8C H 0.7357 -0.282 0.769 0.251 Uiso 1 1 calc R . .
C9 C 0.8330(6) -0.2999(8) 1.0445(4) 0.116(3) Uani 1 1 d . . .
H9 H 0.8537 -0.2164 1.0597 0.139 Uiso 1 1 calc R . .
C10 C 0.7363(7) -0.3337(8) 1.0803(3) 0.136(3) Uani 1 1 d . . .
H10A H 0.7098 -0.4123 1.0652 0.204 Uiso 1 1 calc R . .
H10B H 0.6884 -0.2668 1.0754 0.204 Uiso 1 1 calc R . .
H10C H 0.7508 -0.343 1.1225 0.204 Uiso 1 1 calc R . .
C11 C 0.9168(8) -0.3884(11) 1.0570(4) 0.201(5) Uani 1 1 d . . .
H11A H 0.8978 -0.474 1.0468 0.301 Uiso 1 1 calc R . .
H11B H 0.9324 -0.3843 1.0991 0.301 Uiso 1 1 calc R . .
H11C H 0.9742 -0.3641 1.0329 0.301 Uiso 1 1 calc R . .
C12 C 0.5829(5) 0.1093(7) 1.1210(3) 0.084(2) Uani 1 1 d . . .
C13 C 0.6039(5) 0.0890(8) 1.1821(3) 0.087(2) Uani 1 1 d . . .
C14 C 0.5712(5) 0.1781(9) 1.2237(4) 0.103(2) Uani 1 1 d . . .
H14 H 0.5804 0.1632 1.2648 0.123 Uiso 1 1 calc R . .
C15 C 0.5246(6) 0.2900(9) 1.2058(4) 0.109(3) Uani 1 1 d . . .
C16 C 0.5004(6) 0.3131(8) 1.1478(5) 0.110(3) Uani 1 1 d . . .
C17 C 0.5292(5) 0.2198(8) 1.1036(4) 0.095(2) Uani 1 1 d . . .
C18 C 0.4997(6) 0.2256(7) 1.0363(4) 0.108(2) Uani 1 1 d . . .
H18A H 0.4627 0.1495 1.0258 0.129 Uiso 1 1 calc R . .
H18B H 0.4576 0.2992 1.0296 0.129 Uiso 1 1 calc R . .
C19 C 0.4467(7) 0.4348(8) 1.1286(4) 0.166(4) Uani 1 1 d . . .
H19A H 0.4249 0.481 1.164 0.248 Uiso 1 1 calc R . .
H19B H 0.3902 0.4128 1.1049 0.248 Uiso 1 1 calc R . .
H19C H 0.4915 0.487 1.1049 0.248 Uiso 1 1 calc R . .
C20 C 0.6564(6) -0.0315(8) 1.2002(3) 0.104(2) Uani 1 1 d . . .
H20 H 0.7017 -0.0542 1.1664 0.125 Uiso 1 1 calc R . .
C21 C 0.7195(6) -0.0202(9) 1.2560(4) 0.149(3) Uani 1 1 d . . .
H21A H 0.7635 0.0516 1.2517 0.223 Uiso 1 1 calc R . .
H21B H 0.7579 -0.0966 1.2607 0.223 Uiso 1 1 calc R . .
H21C H 0.6769 -0.0082 1.2911 0.223 Uiso 1 1 calc R . .
C22 C 0.5835(7) -0.1406(8) 1.2078(3) 0.129(3) Uani 1 1 d . . .
H22A H 0.537 -0.1215 1.2402 0.193 Uiso 1 1 calc R . .
H22B H 0.6191 -0.2173 1.2171 0.193 Uiso 1 1 calc R . .
H22C H 0.5481 -0.1522 1.1708 0.193 Uiso 1 1 calc R . .
C23 C 0.6434(6) 0.3545(7) 1.0083(4) 0.133(3) Uani 1 1 d . . .
H23A H 0.6034 0.4247 0.9951 0.199 Uiso 1 1 calc R . .
H23B H 0.7053 0.3536 0.9857 0.199 Uiso 1 1 calc R . .
H23C H 0.6563 0.3637 1.0507 0.199 Uiso 1 1 calc R . .
C24 C 0.5620(7) 0.2267(7) 0.9327(4) 0.119(3) Uani 1 1 d . . .
H24A H 0.5178 0.1549 0.9268 0.143 Uiso 1 1 calc R . .
H24B H 0.5275 0.3039 0.921 0.143 Uiso 1 1 calc R . .
C25 C 0.6552(7) 0.2105(8) 0.8942(3) 0.117(3) Uani 1 1 d . . .
H25A H 0.6374 0.1955 0.8524 0.141 Uiso 1 1 calc R . .
H25B H 0.6947 0.2878 0.8956 0.141 Uiso 1 1 calc R . .
C26 C 0.8207(6) 0.1307(9) 0.9044(4) 0.143(3) Uani 1 1 d . . .
H26A H 0.8607 0.0634 0.9205 0.214 Uiso 1 1 calc R . .
H26B H 0.8376 0.2099 0.9235 0.214 Uiso 1 1 calc R . .
H26C H 0.833 0.1373 0.8615 0.214 Uiso 1 1 calc R . .
N1 N 0.7139(5) 0.1023(7) 0.9163(3) 0.1007(19) Uani 1 1 d . A .
N2 N 0.5902(4) 0.2347(5) 0.9983(3) 0.0898(17) Uani 1 1 d . A .
O1 O 0.7424(4) -0.0816(5) 1.0065(2) 0.1071(15) Uani 1 1 d . A .
O2 O 0.6093(4) 0.0245(4) 1.0789(2) 0.0949(14) Uani 1 1 d . A .
Cl1 Cl 0.8460(2) -0.4596(3) 0.82132(12) 0.1976(14) Uani 1 1 d . . .
Cl2 Cl 0.4898(2) 0.3975(3) 1.26375(13) 0.1750(12) Uani 1 1 d . . .
Cu1 Cu 0.67670(6) 0.07496(8) 1.00614(4) 0.0883(4) Uani 1 1 d . . .
S1 S 0.8510(3) 0.1267(5) 1.09970(17) 0.1621(17) Uani 0.729(4) 1 d PD A 1
O3 O 0.8075(9) 0.2034(11) 1.0479(5) 0.121(3) Uani 0.729(4) 1 d PD A 1
C27 C 0.9647(11) 0.063(2) 1.0720(9) 0.230(9) Uani 0.729(4) 1 d PD A 1
H27A H 0.9519 0.0017 1.041 0.345 Uiso 0.729(4) 1 calc PR A 1
H27B H 0.9992 0.0233 1.1045 0.345 Uiso 0.729(4) 1 calc PR A 1
H27C H 1.0051 0.131 1.0553 0.345 Uiso 0.729(4) 1 calc PR A 1
C28 C 0.9313(15) 0.2511(19) 1.1263(10) 0.278(13) Uani 0.729(4) 1 d PD A 1
H28A H 0.9678 0.2874 1.0925 0.418 Uiso 0.729(4) 1 calc PR A 1
H28B H 0.9771 0.2161 1.1546 0.418 Uiso 0.729(4) 1 calc PR A 1
H28C H 0.8919 0.3162 1.1458 0.418 Uiso 0.729(4) 1 calc PR A 1
S1B S 0.9103(8) 0.1828(15) 1.0639(5) 0.1621(17) Uani 0.271(4) 1 d PD A 2
O3B O 0.814(3) 0.160(4) 1.0301(17) 0.121(3) Uani 0.271(4) 1 d PD A 2
C28B C 0.869(3) 0.247(6) 1.1349(16) 0.230(9) Uani 0.271(4) 1 d PD A 2
H28D H 0.8224 0.3148 1.1281 0.345 Uiso 0.271(4) 1 calc PR A 2
H28E H 0.9246 0.2787 1.1565 0.345 Uiso 0.271(4) 1 calc PR A 2
H28F H 0.8363 0.1808 1.1584 0.345 Uiso 0.271(4) 1 calc PR A 2
C27B C 0.902(5) 0.038(3) 1.109(2) 0.278(13) Uani 0.271(4) 1 d PD A 2
H27D H 0.8342 0.0075 1.1097 0.418 Uiso 0.271(4) 1 calc PR A 2
H27E H 0.9216 0.0556 1.1496 0.418 Uiso 0.271(4) 1 calc PR A 2
H27F H 0.9447 -0.0261 1.0915 0.418 Uiso 0.271(4) 1 calc PR A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.312(7) . ?
C1 C2 1.408(9) . ?
C1 C6 1.443(9) . ?
C2 C3 1.356(9) . ?
C2 C9 1.511(9) . ?
C3 C4 1.401(10) . ?
C3 H3 0.93 . ?
C4 C5 1.368(11) . ?
C4 Cl1 1.772(9) . ?
C5 C6 1.406(10) . ?
C5 C8 1.543(10) . ?
C6 C7 1.504(10) . ?
C7 N1 1.455(8) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C11 1.489(10) . ?
C9 C10 1.544(10) . ?
C9 H9 0.98 . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 O2 1.328(7) . ?
C12 C13 1.400(8) . ?
C12 C17 1.422(9) . ?
C13 C14 1.375(9) . ?
C13 C20 1.505(9) . ?
C14 C15 1.390(10) . ?
C14 H14 0.93 . ?
C15 C16 1.351(10) . ?
C15 Cl2 1.759(8) . ?
C16 C17 1.427(10) . ?
C16 C19 1.530(10) . ?
C17 C18 1.547(9) . ?
C18 N2 1.464(8) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 C22 1.512(9) . ?
C20 C21 1.516(9) . ?
C20 H20 0.98 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 N2 1.464(8) . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C25 1.506(10) . ?
C24 N2 1.507(8) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 N1 1.471(9) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 N1 1.482(8) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
N1 Cu1 2.054(6) . ?
N2 Cu1 2.047(5) . ?
O1 Cu1 1.863(5) . ?
O2 Cu1 1.900(4) . ?
Cu1 O3B 2.13(3) . ?
Cu1 O3 2.412(10) . ?
S1 O3 1.524(12) . ?
S1 C27 1.762(15) . ?
S1 C28 1.798(17) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
S1B O3B 1.52(2) . ?
S1B C28B 1.78(2) . ?
S1B C27B 1.82(3) . ?
C28B H28D 0.96 . ?
C28B H28E 0.96 . ?
C28B H28F 0.96 . ?
C27B H27D 0.96 . ?
C27B H27E 0.96 . ?
C27B H27F 0.96 . ?

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
O1 C1 C2 118.9(7) . . ?
O1 C1 C6 120.8(8) . . ?
C2 C1 C6 120.3(7) . . ?
C3 C2 C1 119.1(7) . . ?
C3 C2 C9 124.0(8) . . ?
C1 C2 C9 116.8(7) . . ?
C2 C3 C4 120.9(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 Cl1 123.1(8) . . ?
C3 C4 Cl1 114.8(9) . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 C8 119.4(9) . . ?
C6 C5 C8 121.6(9) . . ?
C5 C6 C1 118.5(8) . . ?
C5 C6 C7 121.5(8) . . ?
C1 C6 C7 120.0(7) . . ?
N1 C7 C6 118.5(6) . . ?
N1 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
N1 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C2 116.0(7) . . ?
C11 C9 C10 113.1(8) . . ?
C2 C9 C10 109.4(7) . . ?
C11 C9 H9 105.8 . . ?
C2 C9 H9 105.8 . . ?
C10 C9 H9 105.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 121.1(7) . . ?
O2 C12 C17 119.0(7) . . ?
C13 C12 C17 119.8(7) . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 C20 122.5(7) . . ?
C12 C13 C20 119.2(7) . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 122.7(8) . . ?
C16 C15 Cl2 120.6(8) . . ?
C14 C15 Cl2 116.5(7) . . ?
C15 C16 C17 117.2(8) . . ?
C15 C16 C19 122.4(9) . . ?
C17 C16 C19 120.3(9) . . ?
C12 C17 C16 120.3(8) . . ?
C12 C17 C18 115.7(7) . . ?
C16 C17 C18 123.9(8) . . ?
N2 C18 C17 109.0(6) . . ?
N2 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C13 C20 C22 110.9(7) . . ?
C13 C20 C21 115.0(7) . . ?
C22 C20 C21 109.9(7) . . ?
C13 C20 H20 106.8 . . ?
C22 C20 H20 106.8 . . ?
C21 C20 H20 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N2 109.0(6) . . ?
C25 C24 H24A 109.9 . . ?
N2 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
N2 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
N1 C25 C24 110.1(6) . . ?
N1 C25 H25A 109.6 . . ?
C24 C25 H25A 109.6 . . ?
N1 C25 H25B 109.6 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 N1 C25 111.0(6) . . ?
C7 N1 C26 109.7(7) . . ?
C25 N1 C26 108.1(7) . . ?
C7 N1 Cu1 105.9(4) . . ?
C25 N1 Cu1 107.9(5) . . ?
C26 N1 Cu1 114.4(4) . . ?
C23 N2 C18 111.8(6) . . ?
C23 N2 C24 109.1(6) . . ?
C18 N2 C24 108.9(6) . . ?
C23 N2 Cu1 114.2(4) . . ?
C18 N2 Cu1 111.3(4) . . ?
C24 N2 Cu1 101.0(4) . . ?
C1 O1 Cu1 132.2(5) . . ?
C12 O2 Cu1 121.3(4) . . ?
O1 Cu1 O2 88.1(2) . . ?
O1 Cu1 N2 172.0(2) . . ?
O2 Cu1 N2 92.2(2) . . ?
O1 Cu1 N1 91.3(2) . . ?
O2 Cu1 N1 162.8(2) . . ?
N2 Cu1 N1 86.0(3) . . ?
O1 Cu1 O3B 87.3(9) . . ?
O2 Cu1 O3B 107.8(12) . . ?
N2 Cu1 O3B 100.2(9) . . ?
N1 Cu1 O3B 89.3(13) . . ?
O1 Cu1 O3 98.1(3) . . ?
O2 Cu1 O3 99.7(4) . . ?
N2 Cu1 O3 89.7(3) . . ?
N1 Cu1 O3 97.3(4) . . ?
O3B Cu1 O3 13.7(11) . . ?
O3 S1 C27 106.4(9) . . ?
O3 S1 C28 96.0(9) . . ?
C27 S1 C28 82.2(9) . . ?
S1 O3 Cu1 106.7(8) . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3B S1B C28B 103.8(19) . . ?
O3B S1B C27B 95(2) . . ?
C28B S1B C27B 79.5(17) . . ?
S1B O3B Cu1 160(3) . . ?
S1B C28B H28D 109.5 . . ?
S1B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
S1B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
S1B C27B H27D 109.5 . . ?
S1B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
S1B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?




# END of CIF
####################################################################### 
# 
# 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_sa_34_0
_database_code_depnum_ccdc_archive 'CCDC 1962838'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Department of Chemistry University of Washington Seattle Washington United States
United States of America
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_date             2016-07-07T14:32:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 sa_34
;
_chemical_name_common            sa_34
_chemical_formula_moiety         'C29 H44 Cu N1 O3'
_chemical_formula_sum            'C29 H44 Cu N1 O3'
_chemical_formula_weight         532.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'



_cell_length_a                   9.9131(11)
_cell_length_b                   12.5169(14)
_cell_length_c                   12.6036(13)
_cell_angle_alpha                66.017(5)
_cell_angle_beta                 84.101(6)
_cell_angle_gamma                79.497(6)
_cell_volume                     1404.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    79
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_special_details           
;
 60 sec./deg., 2 deg./step, 30 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_T_max  0.9761

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1315
_diffrn_reflns_number            11220
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.95
_reflns_number_total             6739
_reflns_number_gt                3423
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0492P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6739
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.077

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6763(3) -0.1202(3) 0.8765(3) 0.0356(8) Uani 1 1 d . . .
C2 C 0.7046(3) -0.1568(3) 0.7813(3) 0.0410(8) Uani 1 1 d . . .
C3 C 0.6984(4) -0.2750(3) 0.8054(3) 0.0490(9) Uani 1 1 d . . .
H3 H 0.7174 -0.2999 0.7445 0.059 Uiso 1 1 calc R . .
C4 C 0.6658(4) -0.3587(3) 0.9144(3) 0.0476(9) Uani 1 1 d . . .
C5 C 0.6378(3) -0.3203(3) 1.0032(3) 0.0422(8) Uani 1 1 d . . .
H5 H 0.6162 -0.3738 1.0771 0.051 Uiso 1 1 calc R . .
C6 C 0.6409(3) -0.2035(3) 0.9858(3) 0.0363(8) Uani 1 1 d . . .
C7 C 0.6138(3) -0.1665(3) 1.0862(3) 0.0400(8) Uani 1 1 d . . .
H7A H 0.531 -0.1085 1.0732 0.048 Uiso 1 1 calc R . .
H7B H 0.5993 -0.2346 1.1568 0.048 Uiso 1 1 calc R . .
C8 C 0.6664(4) -0.4853(3) 0.9317(4) 0.0655(12) Uani 1 1 d . . .
H8A H 0.6428 -0.5307 1.0114 0.098 Uiso 1 1 calc R . .
H8B H 0.7561 -0.518 0.9125 0.098 Uiso 1 1 calc R . .
H8C H 0.6005 -0.4879 0.8824 0.098 Uiso 1 1 calc R . .
C9 C 0.7417(4) -0.0706(3) 0.6607(3) 0.0517(10) Uani 1 1 d . . .
C10 C 0.8774(4) -0.0298(4) 0.6633(3) 0.0603(11) Uani 1 1 d . . .
H10A H 0.8689 0.0065 0.7182 0.09 Uiso 1 1 calc R . .
H10B H 0.8991 0.0265 0.5875 0.09 Uiso 1 1 calc R . .
H10C H 0.9493 -0.0968 0.6858 0.09 Uiso 1 1 calc R . .
C11 C 0.6266(4) 0.0378(4) 0.6171(3) 0.0653(12) Uani 1 1 d . . .
H11A H 0.5426 0.0118 0.6132 0.098 Uiso 1 1 calc R . .
H11B H 0.652 0.0918 0.5413 0.098 Uiso 1 1 calc R . .
H11C H 0.6138 0.0768 0.6699 0.098 Uiso 1 1 calc R . .
C12 C 0.7600(5) -0.1264(4) 0.5702(3) 0.0818(15) Uani 1 1 d . . .
H12A H 0.8344 -0.1913 0.5916 0.123 Uiso 1 1 calc R . .
H12B H 0.7801 -0.068 0.4951 0.123 Uiso 1 1 calc R . .
H12C H 0.677 -0.1545 0.5677 0.123 Uiso 1 1 calc R . .
C13 C 0.8651(3) 0.2568(3) 0.8364(3) 0.0401(8) Uani 1 1 d . . .
C14 C 0.8579(4) 0.3639(3) 0.7349(3) 0.0429(9) Uani 1 1 d . . .
C15 C 0.9303(4) 0.4497(3) 0.7328(3) 0.0482(9) Uani 1 1 d . . .
H15 H 0.9287 0.5184 0.6654 0.058 Uiso 1 1 calc R . .
C16 C 1.0048(4) 0.4399(3) 0.8244(3) 0.0485(9) Uani 1 1 d . . .
C17 C 1.0040(3) 0.3383(3) 0.9246(3) 0.0423(8) Uani 1 1 d . . .
H17 H 1.0514 0.3298 0.9882 0.051 Uiso 1 1 calc R . .
C18 C 0.9340(3) 0.2482(3) 0.9327(3) 0.0395(8) Uani 1 1 d . . .
C19 C 0.9431(3) 0.1385(3) 1.0423(3) 0.0394(8) Uani 1 1 d . . .
H19A H 1.0097 0.0774 1.0295 0.047 Uiso 1 1 calc R . .
H19B H 0.9774 0.1551 1.1025 0.047 Uiso 1 1 calc R . .
C20 C 1.0795(4) 0.5388(3) 0.8151(4) 0.0718(13) Uani 1 1 d . . .
H20A H 1.1587 0.5408 0.764 0.108 Uiso 1 1 calc R . .
H20B H 1.108 0.5253 0.8906 0.108 Uiso 1 1 calc R . .
H20C H 1.0193 0.6131 0.7848 0.108 Uiso 1 1 calc R . .
C21 C 0.7738(4) 0.3819(3) 0.6311(3) 0.0554(10) Uani 1 1 d . . .
C22 C 0.7666(5) 0.5086(4) 0.5373(3) 0.0821(15) Uani 1 1 d . . .
H22A H 0.7271 0.5642 0.5709 0.123 Uiso 1 1 calc R . .
H22B H 0.7108 0.5175 0.4755 0.123 Uiso 1 1 calc R . .
H22C H 0.8574 0.5231 0.5072 0.123 Uiso 1 1 calc R . .
C23 C 0.8428(6) 0.2967(4) 0.5752(4) 0.0897(16) Uani 1 1 d . . .
H23A H 0.9348 0.3117 0.5499 0.135 Uiso 1 1 calc R . .
H23B H 0.7917 0.3084 0.5096 0.135 Uiso 1 1 calc R . .
H23C H 0.8452 0.2166 0.6309 0.135 Uiso 1 1 calc R . .
C24 C 0.6261(5) 0.3620(4) 0.6716(4) 0.0931(17) Uani 1 1 d . . .
H24A H 0.626 0.2817 0.7259 0.14 Uiso 1 1 calc R . .
H24B H 0.5733 0.3773 0.6059 0.14 Uiso 1 1 calc R . .
H24C H 0.5865 0.4147 0.7085 0.14 Uiso 1 1 calc R . .
C25 C 0.8327(4) -0.0182(3) 1.1951(3) 0.0418(8) Uani 1 1 d . . .
H25A H 0.8266 0.0035 1.2613 0.05 Uiso 1 1 calc R . .
H25B H 0.9234 -0.0621 1.1924 0.05 Uiso 1 1 calc R . .
C26 C 0.7244(4) -0.0952(3) 1.2086(3) 0.0413(8) Uani 1 1 d . . .
H26 H 0.6338 -0.0517 1.2164 0.05 Uiso 1 1 calc R . .
C27 C 0.7479(5) -0.2105(3) 1.3163(3) 0.0607(11) Uani 1 1 d . . .
H27A H 0.6753 -0.2552 1.3254 0.091 Uiso 1 1 calc R . .
H27B H 0.749 -0.193 1.3836 0.091 Uiso 1 1 calc R . .
H27C H 0.8343 -0.2559 1.3075 0.091 Uiso 1 1 calc R . .
C28 C 0.7063(4) 0.1819(3) 1.1046(3) 0.0449(9) Uani 1 1 d . . .
H28A H 0.6872 0.2491 1.0314 0.054 Uiso 1 1 calc R . .
H28B H 0.6218 0.1499 1.1351 0.054 Uiso 1 1 calc R . .
C29 C 0.6611(5) 0.2459(4) 1.2599(4) 0.0861(16) Uani 1 1 d . . .
H29A H 0.5995 0.3165 1.2183 0.129 Uiso 1 1 calc R . .
H29B H 0.7082 0.2587 1.3156 0.129 Uiso 1 1 calc R . .
H29C H 0.61 0.1818 1.2995 0.129 Uiso 1 1 calc R . .
N2 N 0.7311(3) -0.1147(2) 1.10062(19) 0.0300(6) Uani 1 1 d . . .
H1 H 0.8085 -0.1672 1.1024 0.036 Uiso 1 1 calc R . .
N1 N 0.8110(3) 0.0910(2) 1.0858(2) 0.0338(6) Uani 1 1 d . . .
O2 O 0.6808(2) -0.00877(18) 0.86019(18) 0.0401(6) Uani 1 1 d . . .
O1 O 0.8077(3) 0.1680(2) 0.83906(19) 0.0559(7) Uani 1 1 d . . .
O3 O 0.7544(3) 0.2187(3) 1.1838(3) 0.0690(8) Uani 1 1 d . . .
Cu1 Cu 0.75426(4) 0.03709(3) 0.96561(3) 0.03541(15) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O2 1.333(4) . ?
C1 C6 1.405(4) . ?
C1 C2 1.435(4) . ?
C2 C3 1.396(5) . ?
C2 C9 1.518(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.93 . ?
C4 C5 1.373(5) . ?
C4 C8 1.508(5) . ?
C5 C6 1.393(4) . ?
C5 H5 0.93 . ?
C6 C7 1.500(4) . ?
C7 N2 1.489(4) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.531(5) . ?
C9 C12 1.542(5) . ?
C9 C11 1.550(5) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 O1 1.325(4) . ?
C13 C18 1.410(5) . ?
C13 C14 1.425(4) . ?
C14 C15 1.387(5) . ?
C14 C21 1.540(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.93 . ?
C16 C17 1.381(5) . ?
C16 C20 1.514(5) . ?
C17 C18 1.394(4) . ?
C17 H17 0.93 . ?
C18 C19 1.497(4) . ?
C19 N1 1.496(4) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C24 1.530(5) . ?
C21 C23 1.533(6) . ?
C21 C22 1.539(5) . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 N1 1.496(4) . ?
C25 C26 1.522(4) . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C26 N2 1.471(4) . ?
C26 C27 1.526(4) . ?
C26 H26 0.98 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 O3 1.411(4) . ?
C28 N1 1.472(4) . ?
C28 H28A 0.97 . ?
C28 H28B 0.97 . ?
C29 O3 1.364(4) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
N2 Cu1 2.002(2) . ?
N2 H1 0.91 . ?
N1 Cu1 2.052(3) . ?
O2 Cu1 1.896(2) . ?
O1 Cu1 1.878(2) . ?

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
O2 C1 C6 121.2(3) . . ?
O2 C1 C2 120.3(3) . . ?
C6 C1 C2 118.5(3) . . ?
C3 C2 C1 116.9(3) . . ?
C3 C2 C9 122.0(3) . . ?
C1 C2 C9 121.1(3) . . ?
C2 C3 C4 124.8(3) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C8 122.8(3) . . ?
C3 C4 C8 120.4(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 C7 120.0(3) . . ?
C1 C6 C7 118.8(3) . . ?
N2 C7 C6 110.9(2) . . ?
N2 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 C10 109.7(3) . . ?
C2 C9 C12 112.5(3) . . ?
C10 C9 C12 107.4(3) . . ?
C2 C9 C11 110.5(3) . . ?
C10 C9 C11 109.9(3) . . ?
C12 C9 C11 106.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C18 121.4(3) . . ?
O1 C13 C14 120.1(3) . . ?
C18 C13 C14 118.5(3) . . ?
C15 C14 C13 117.6(3) . . ?
C15 C14 C21 121.7(3) . . ?
C13 C14 C21 120.6(3) . . ?
C16 C15 C14 124.4(3) . . ?
C16 C15 H15 117.8 . . ?
C14 C15 H15 117.8 . . ?
C17 C16 C15 117.1(3) . . ?
C17 C16 C20 122.1(4) . . ?
C15 C16 C20 120.8(3) . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 C19 118.5(3) . . ?
C13 C18 C19 120.9(3) . . ?
N1 C19 C18 115.2(3) . . ?
N1 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
N1 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 111.3(4) . . ?
C24 C21 C22 107.1(3) . . ?
C23 C21 C22 107.6(3) . . ?
C24 C21 C14 110.0(3) . . ?
C23 C21 C14 109.1(3) . . ?
C22 C21 C14 111.7(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C25 C26 109.8(3) . . ?
N1 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N2 C26 C25 106.5(2) . . ?
N2 C26 C27 112.7(3) . . ?
C25 C26 C27 111.1(3) . . ?
N2 C26 H26 108.8 . . ?
C25 C26 H26 108.8 . . ?
C27 C26 H26 108.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C28 N1 109.3(3) . . ?
O3 C28 H28A 109.8 . . ?
N1 C28 H28A 109.8 . . ?
O3 C28 H28B 109.8 . . ?
N1 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 N2 C7 114.6(2) . . ?
C26 N2 Cu1 108.88(18) . . ?
C7 N2 Cu1 111.90(18) . . ?
C26 N2 H1 107 . . ?
C7 N2 H1 107 . . ?
Cu1 N2 H1 107 . . ?
C28 N1 C25 110.9(2) . . ?
C28 N1 C19 110.2(2) . . ?
C25 N1 C19 110.4(2) . . ?
C28 N1 Cu1 112.4(2) . . ?
C25 N1 Cu1 105.50(19) . . ?
C19 N1 Cu1 107.41(19) . . ?
C1 O2 Cu1 124.86(19) . . ?
C13 O1 Cu1 130.5(2) . . ?
C29 O3 C28 117.7(3) . . ?
O1 Cu1 O2 89.13(9) . . ?
O1 Cu1 N2 170.19(11) . . ?
O2 Cu1 N2 92.91(9) . . ?
O1 Cu1 N1 93.22(10) . . ?
O2 Cu1 N1 173.45(10) . . ?
N2 Cu1 N1 85.80(10) . . ?



# END of CIF
####################################################################### 
# 
# 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_twin5
_database_code_depnum_ccdc_archive 'CCDC 1962837'
loop_
_audit_author_name
_audit_author_address
'Werner Kaminsky'
;Department of Chemistry University of Washington Seattle Washington United States
United States of America
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2020-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        SA_30
_chemical_name_common            SA_30
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 Cl4 Cu2 N4 O6'
_chemical_formula_sum            'C54 H76 Cl4 Cu2 N4 O6'
_chemical_formula_weight         1146.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   15.048(2)
_cell_length_b                   21.675(3)
_cell_length_c                   16.615(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.091(8)
_cell_angle_gamma                90
_cell_volume                     5411.2(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    116939
_cell_measurement_theta_min      2
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   0.7910
_exptl_transmission_factor_max   0.9454
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.036
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116939
_diffrn_reflns_av_unetI/netI     0.1693
_diffrn_reflns_av_R_equivalents  0.1707
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.546
_diffrn_reflns_theta_max         27.968
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             27107
_reflns_number_gt                16435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-14 (Sheldrick, 2014)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1054P)²+37.3675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27107
_refine_ls_number_parameters     649
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1662
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2579
_refine_ls_wR_factor_gt          0.2096
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9355(8) 0.5992(5) 0.4279(7) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.9488(8) 0.6649(5) 0.4296(7) 0.018(3) Uani 1 1 d . U . . .
C3 C 0.9195(8) 0.6982(6) 0.3656(8) 0.022(3) Uani 1 1 d . U . . .
H3 H 0.9258 0.7418 0.3663 0.027 Uiso 1 1 calc R U . . .
C4 C 0.8817(9) 0.6706(6) 0.3012(8) 0.022(3) Uani 1 1 d . . . . .
C5 C 0.8642(8) 0.6072(6) 0.2976(8) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.8948(8) 0.5730(5) 0.3632(7) 0.017(3) Uani 1 1 d . U . . .
C7 C 0.8179(8) 0.5790(6) 0.2297(8) 0.024(3) Uani 1 1 d . . . . .
H7A H 0.8522 0.5436 0.2117 0.035 Uiso 1 1 calc R U . . .
H7B H 0.8107 0.6091 0.1858 0.035 Uiso 1 1 calc R U . . .
H7C H 0.7593 0.5651 0.2451 0.035 Uiso 1 1 calc R U . . .
C8 C 0.9840(9) 0.6950(6) 0.5036(8) 0.027(3) Uani 1 1 d . U . . .
H8 H 1.0351 0.6691 0.5247 0.033 Uiso 1 1 calc R U . . .
C9 C 0.9140(9) 0.6969(6) 0.5737(7) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.8628 0.7225 0.5562 0.042 Uiso 1 1 calc R U . . .
H9B H 0.9428 0.7144 0.6228 0.042 Uiso 1 1 calc R U . . .
H9C H 0.8937 0.6549 0.5847 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0231(9) 0.7596(5) 0.4859(8) 0.032(4) Uani 1 1 d . . . . .
H10A H 1.0601 0.7569 0.4392 0.048 Uiso 1 1 calc R U . . .
H10B H 1.0594 0.7738 0.5329 0.048 Uiso 1 1 calc R U . . .
H10C H 0.9743 0.7888 0.4742 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8797(8) 0.5033(5) 0.3687(7) 0.019(3) Uani 1 1 d . U . . .
H11A H 0.9379 0.4821 0.3755 0.023 Uiso 1 1 calc R U . . .
H11B H 0.8496 0.4885 0.3179 0.023 Uiso 1 1 calc R U . . .
C12 C 0.7376(8) 0.5220(6) 0.4445(9) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.7227 0.5425 0.3923 0.037 Uiso 1 1 calc R U . . .
H12B H 0.6887 0.4932 0.4558 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7014(9) 0.6236(6) 0.4891(9) 0.035(4) Uani 1 1 d . . . . .
H13A H 0.7245 0.6425 0.4409 0.052 Uiso 1 1 calc R U . . .
H13B H 0.7118 0.6514 0.5352 0.052 Uiso 1 1 calc R U . . .
H13C H 0.6374 0.6161 0.4801 0.052 Uiso 1 1 calc R U . . .
C14 C 0.8064(9) 0.4183(5) 0.4418(8) 0.026(3) Uani 1 1 d . U . . .
H14A H 0.8616 0.3961 0.4299 0.031 Uiso 1 1 calc R U . . .
H14B H 0.7598 0.4072 0.3999 0.031 Uiso 1 1 calc R U . . .
C15 C 0.7760(8) 0.3986(6) 0.5267(8) 0.026(3) Uani 1 1 d . U . . .
H15 H 0.7189 0.4203 0.5364 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7595(9) 0.3294(6) 0.5308(9) 0.038(4) Uani 1 1 d . . . . .
H16A H 0.8108 0.3073 0.5110 0.056 Uiso 1 1 calc R U . . .
H16B H 0.7061 0.3189 0.4972 0.056 Uiso 1 1 calc R U . . .
H16C H 0.7510 0.3174 0.5867 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8113(9) 0.4240(6) 0.6665(7) 0.023(3) Uani 1 1 d . . . . .
H17A H 0.7586 0.4512 0.6679 0.027 Uiso 1 1 calc R U . . .
H17B H 0.7929 0.3819 0.6816 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8795(8) 0.4457(6) 0.7243(7) 0.021(3) Uani 1 1 d . . . . .
C19 C 0.9106(8) 0.5070(6) 0.7125(7) 0.015(3) Uani 1 1 d . U . . .
C20 C 0.9606(8) 0.5348(6) 0.7735(8) 0.022(3) Uani 1 1 d . U . . .
C21 C 0.9814(7) 0.4996(6) 0.8393(7) 0.017(3) Uani 1 1 d . U . . .
H21 H 1.0159 0.5173 0.8830 0.021 Uiso 1 1 calc R U . . .
C22 C 0.9539(9) 0.4375(6) 0.8453(8) 0.030(3) Uani 1 1 d . . . . .
C23 C 0.9060(9) 0.4097(6) 0.7875(8) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.8858(10) 0.3403(5) 0.7901(8) 0.032(4) Uani 1 1 d . U . . .
H24A H 0.9283 0.3200 0.8283 0.049 Uiso 1 1 calc R U . . .
H24B H 0.8909 0.3225 0.7364 0.049 Uiso 1 1 calc R U . . .
H24C H 0.8252 0.3340 0.8075 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9883(8) 0.6015(6) 0.7627(8) 0.023(3) Uani 1 1 d . . . . .
H25 H 0.9980 0.6080 0.7042 0.027 Uiso 1 1 calc R U . . .
C26 C 0.9102(9) 0.6445(6) 0.7858(9) 0.031(4) Uani 1 1 d . . . . .
H26A H 0.8952 0.6360 0.8414 0.046 Uiso 1 1 calc R U . . .
H26B H 0.8580 0.6368 0.7494 0.046 Uiso 1 1 calc R U . . .
H26C H 0.9284 0.6877 0.7812 0.046 Uiso 1 1 calc R U . . .
C27 C 1.0712(8) 0.6163(6) 0.8079(9) 0.028(3) Uani 1 1 d . . . . .
H27A H 1.0615 0.6156 0.8657 0.042 Uiso 1 1 calc R U . . .
H27B H 1.0913 0.6575 0.7926 0.042 Uiso 1 1 calc R U . . .
H27C H 1.1167 0.5858 0.7958 0.042 Uiso 1 1 calc R U . . .
C28 C 0.5517(8) 0.6002(5) 0.9172(7) 0.017(3) Uani 1 1 d . U . . .
C29 C 0.5360(8) 0.6648(5) 0.9193(8) 0.022(3) Uani 1 1 d . . . . .
C30 C 0.5573(9) 0.6988(6) 0.8518(8) 0.031(4) Uani 1 1 d . . . . .
H30 H 0.5433 0.7416 0.8503 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5998(10) 0.6719(6) 0.7836(8) 0.031(4) Uani 1 1 d . . . . .
C32 C 0.6193(8) 0.6088(6) 0.7790(8) 0.020(3) Uani 1 1 d . . . . .
C33 C 0.5945(8) 0.5735(5) 0.8474(7) 0.017(3) Uani 1 1 d . U . . .
C34 C 0.6664(9) 0.5811(6) 0.7060(8) 0.033(4) Uani 1 1 d . . . . .
H34A H 0.6700 0.6125 0.6639 0.049 Uiso 1 1 calc R U . . .
H34B H 0.6323 0.5456 0.6846 0.049 Uiso 1 1 calc R U . . .
H34C H 0.7265 0.5677 0.7237 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4970(9) 0.6945(5) 0.9955(9) 0.024(3) Uani 1 1 d . . . . .
H35 H 0.4511 0.6652 1.0142 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4505(9) 0.7571(5) 0.9821(9) 0.033(3) Uani 1 1 d . U . . .
H36A H 0.4269 0.7712 1.0328 0.050 Uiso 1 1 calc R U . . .
H36B H 0.4015 0.7527 0.9411 0.050 Uiso 1 1 calc R U . . .
H36C H 0.4934 0.7874 0.9638 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5643(10) 0.6994(6) 1.0600(9) 0.035(4) Uani 1 1 d . . . . .
H37A H 0.6149 0.7230 1.0416 0.053 Uiso 1 1 calc R U . . .
H37B H 0.5843 0.6580 1.0765 0.053 Uiso 1 1 calc R U . . .
H37C H 0.5396 0.7205 1.1059 0.053 Uiso 1 1 calc R U . . .
C38 C 0.6134(8) 0.5060(5) 0.8536(7) 0.017(3) Uani 1 1 d . U . . .
H38A H 0.5568 0.4837 0.8603 0.020 Uiso 1 1 calc R U . . .
H38B H 0.6377 0.4918 0.8026 0.020 Uiso 1 1 calc R U . . .
C39 C 0.7589(8) 0.5268(6) 0.9095(9) 0.030(4) Uani 1 1 d . . . . .
H39A H 0.8068 0.5003 0.8900 0.036 Uiso 1 1 calc R U . . .
H39B H 0.7491 0.5621 0.8723 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7780(10) 0.6097(7) 1.0019(10) 0.048(4) Uani 1 1 d . . . . .
H40A H 0.7288 0.6290 0.9701 0.071 Uiso 1 1 calc R U . . .
H40B H 0.8345 0.6278 0.9869 0.071 Uiso 1 1 calc R U . . .
H40C H 0.7704 0.6168 1.0594 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6935(10) 0.4239(5) 0.9185(9) 0.031(4) Uani 1 1 d . . . . .
H41A H 0.6385 0.4001 0.9054 0.037 Uiso 1 1 calc R U . . .
H41B H 0.7372 0.4141 0.8779 0.037 Uiso 1 1 calc R U . . .
C42 C 0.7292(9) 0.4081(6) 0.9980(8) 0.025(3) Uani 1 1 d . U . . .
H42 H 0.7857 0.4320 1.0070 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7545(9) 0.3393(6) 1.0045(10) 0.036(4) Uani 1 1 d . . . . .
H43A H 0.7021 0.3140 0.9900 0.054 Uiso 1 1 calc R U . . .
H43B H 0.7758 0.3300 1.0599 0.054 Uiso 1 1 calc R U . . .
H43C H 0.8015 0.3303 0.9677 0.054 Uiso 1 1 calc R U . . .
C44 C 0.7033(9) 0.4352(6) 1.1427(8) 0.028(3) Uani 1 1 d . U . . .
H44A H 0.7515 0.4662 1.1426 0.033 Uiso 1 1 calc R U . . .
H44B H 0.7309 0.3951 1.1582 0.033 Uiso 1 1 calc R U . . .
C45 C 0.6375(8) 0.4540(5) 1.2096(8) 0.018(3) Uani 1 1 d . U . . .
C46 C 0.5977(8) 0.5138(5) 1.2008(7) 0.016(3) Uani 1 1 d . . . . .
C47 C 0.5485(8) 0.5385(5) 1.2681(8) 0.018(3) Uani 1 1 d . . . . .
C48 C 0.5372(7) 0.5038(5) 1.3379(7) 0.019(3) Uani 1 1 d . . . . .
H48 H 0.5080 0.5209 1.3820 0.022 Uiso 1 1 calc R U . . .
C49 C 0.5694(9) 0.4437(6) 1.3414(8) 0.029(3) Uani 1 1 d . . . . .
C50 C 0.6209(8) 0.4180(6) 1.2771(8) 0.024(3) Uani 1 1 d . . . . .
C51 C 0.6539(10) 0.3514(6) 1.2793(9) 0.037(4) Uani 1 1 d . . . . .
H51A H 0.6331 0.3302 1.2296 0.056 Uiso 1 1 calc R U . . .
H51B H 0.6307 0.3301 1.3258 0.056 Uiso 1 1 calc R U . . .
H51C H 0.7191 0.3510 1.2838 0.056 Uiso 1 1 calc R U . . .
C52 C 0.5122(8) 0.6039(6) 1.2621(8) 0.022(3) Uani 1 1 d . . . . .
H52 H 0.4861 0.6084 1.2057 0.027 Uiso 1 1 calc R U . . .
C53 C 0.5849(8) 0.6529(6) 1.2720(8) 0.024(3) Uani 1 1 d . . . . .
H53A H 0.6102 0.6524 1.3276 0.035 Uiso 1 1 calc R U . . .
H53B H 0.5594 0.6936 1.2598 0.035 Uiso 1 1 calc R U . . .
H53C H 0.6318 0.6441 1.2349 0.035 Uiso 1 1 calc R U . . .
C54 C 0.4322(8) 0.6174(6) 1.3201(9) 0.028(3) Uani 1 1 d . . . . .
H54A H 0.3842 0.5876 1.3088 0.042 Uiso 1 1 calc R U . . .
H54B H 0.4096 0.6593 1.3103 0.042 Uiso 1 1 calc R U . . .
H54C H 0.4542 0.6136 1.3765 0.042 Uiso 1 1 calc R U . . .
N1 N 0.8228(6) 0.4868(4) 0.4397(6) 0.023(2) Uani 1 1 d . U . . .
N2 N 0.8437(6) 0.4229(4) 0.5818(6) 0.020(2) Uani 1 1 d . U . . .
H2 H 0.8951 0.3937 0.5821 0.024 Uiso 1 1 calc R U . . .
N3 N 0.6741(6) 0.4905(4) 0.9183(6) 0.021(2) Uani 1 1 d . . . . .
N4 N 0.6657(7) 0.4297(4) 1.0634(6) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.6172 0.3983 1.0649 0.030 Uiso 1 1 calc R U . . .
O1 O 0.9641(6) 0.5657(3) 0.4889(5) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.8933(5) 0.5391(3) 0.6492(5) 0.020(2) Uani 1 1 d . . . . .
O3 O 0.7464(6) 0.5660(4) 0.5053(6) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.5282(5) 0.5655(3) 0.9826(5) 0.020(2) Uani 1 1 d . . . . .
O5 O 0.6056(6) 0.5446(4) 1.1336(5) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.7786(8) 0.5463(5) 0.9867(7) 0.062(4) Uani 1 1 d . . . . .
Cl1 Cl 0.8480(3) 0.71956(16) 0.2229(2) 0.0426(10) Uani 1 1 d . . . . .
Cl2 Cl 0.9874(2) 0.39639(17) 0.9297(2) 0.0399(10) Uani 1 1 d . . . . .
Cl3 Cl 0.6250(3) 0.72002(15) 0.7004(2) 0.0418(10) Uani 1 1 d . . . . .
Cl4 Cl 0.5461(2) 0.40307(16) 1.4308(2) 0.0370(9) Uani 1 1 d . . . . .
Cu1 Cu 0.88805(11) 0.50606(7) 0.54251(9) 0.0215(4) Uani 1 1 d . . . . .
Cu2 Cu 0.60910(10) 0.50807(7) 1.02785(8) 0.0200(4) Uani 1 1 d . . . . .


_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
C1 O1 1.301(14) . ?
C1 C6 1.335(16) . ?
C1 C2 1.438(16) . ?
C2 C3 1.340(16) . ?
C2 C8 1.465(17) . ?
C3 C4 1.326(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(17) . ?
C4 Cl1 1.735(12) . ?
C5 C6 1.377(17) . ?
C5 C7 1.430(17) . ?
C6 C11 1.531(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.552(16) . ?
C8 C9 1.613(19) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N1 1.537(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.391(16) . ?
C12 N1 1.496(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.439(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N1 1.505(14) . ?
C14 C15 1.566(19) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N2 1.433(15) . ?
C15 C16 1.524(17) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.446(17) . ?
C17 N2 1.514(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.351(17) . ?
C18 C19 1.425(17) . ?
C19 O2 1.277(13) . ?
C19 C20 1.368(16) . ?
C20 C21 1.356(16) . ?
C20 C25 1.518(17) . ?
C21 C22 1.413(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.315(19) . ?
C22 Cl2 1.716(14) . ?
C23 C24 1.537(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.457(16) . ?
C25 C26 1.565(17) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O4 1.383(14) . ?
C28 C29 1.421(16) . ?
C28 C33 1.474(17) . ?
C29 C30 1.394(18) . ?
C29 C35 1.562(19) . ?
C30 C31 1.453(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(17) . ?
C31 Cl3 1.790(14) . ?
C32 C33 1.436(17) . ?
C32 C34 1.557(18) . ?
C33 C38 1.493(16) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.438(18) . ?
C35 C36 1.539(16) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 N3 1.414(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 O6 1.367(17) . ?
C39 N3 1.512(16) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O6 1.397(17) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.439(18) . ?
C41 N3 1.475(15) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.541(17) . ?
C42 N4 1.557(17) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N4 1.410(16) . ?
C44 C45 1.582(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C50 1.400(18) . ?
C45 C46 1.431(16) . ?
C46 O5 1.313(14) . ?
C46 C47 1.475(17) . ?
C47 C48 1.400(17) . ?
C47 C52 1.521(17) . ?
C48 C49 1.390(18) . ?
C48 H48 0.9500 . ?
C49 C50 1.463(19) . ?
C49 Cl4 1.778(14) . ?
C50 C51 1.526(17) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.528(16) . ?
C52 C54 1.608(18) . ?
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 . ?
N1 Cu1 1.968(10) . ?
N2 Cu1 2.042(9) . ?
N2 H2 1.0000 . ?
N3 Cu2 2.146(10) . ?
N4 Cu2 1.976(10) . ?
N4 H4 1.0000 . ?
O1 Cu1 1.971(8) . ?
O2 Cu1 1.909(8) . ?
O4 Cu2 1.870(8) . ?
O5 Cu2 1.930(9) . ?

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
O1 C1 C6 120.5(11) . . ?
O1 C1 C2 119.9(10) . . ?
C6 C1 C2 119.6(11) . . ?
C3 C2 C1 118.6(11) . . ?
C3 C2 C8 121.0(11) . . ?
C1 C2 C8 120.1(11) . . ?
C4 C3 C2 120.4(12) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 123.3(12) . . ?
C3 C4 Cl1 115.1(10) . . ?
C5 C4 Cl1 121.4(10) . . ?
C6 C5 C4 116.1(11) . . ?
C6 C5 C7 121.5(12) . . ?
C4 C5 C7 122.4(12) . . ?
C1 C6 C5 121.8(11) . . ?
C1 C6 C11 115.8(11) . . ?
C5 C6 C11 122.3(11) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C10 111.5(11) . . ?
C2 C8 C9 113.3(10) . . ?
C10 C8 C9 112.5(11) . . ?
C2 C8 H8 106.3 . . ?
C10 C8 H8 106.3 . . ?
C9 C8 H8 106.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 N1 111.5(10) . . ?
C6 C11 H11A 109.3 . . ?
N1 C11 H11A 109.3 . . ?
C6 C11 H11B 109.3 . . ?
N1 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
O3 C12 N1 109.9(10) . . ?
O3 C12 H12A 109.7 . . ?
N1 C12 H12A 109.7 . . ?
O3 C12 H12B 109.7 . . ?
N1 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C15 110.2(10) . . ?
N1 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
N1 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N2 C15 C16 116.4(11) . . ?
N2 C15 C14 104.2(9) . . ?
C16 C15 C14 111.4(11) . . ?
N2 C15 H15 108.2 . . ?
C16 C15 H15 108.2 . . ?
C14 C15 H15 108.2 . . ?
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 . . ?
C18 C17 N2 111.7(11) . . ?
C18 C17 H17A 109.3 . . ?
N2 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N2 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C23 C18 C19 124.0(12) . . ?
C23 C18 C17 119.8(12) . . ?
C19 C18 C17 116.1(11) . . ?
O2 C19 C20 116.7(11) . . ?
O2 C19 C18 124.5(10) . . ?
C20 C19 C18 118.7(11) . . ?
C21 C20 C19 116.3(11) . . ?
C21 C20 C25 125.3(12) . . ?
C19 C20 C25 118.4(11) . . ?
C20 C21 C22 122.5(11) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 122.4(12) . . ?
C23 C22 Cl2 119.0(11) . . ?
C21 C22 Cl2 118.5(10) . . ?
C22 C23 C18 115.5(12) . . ?
C22 C23 C24 121.9(12) . . ?
C18 C23 C24 122.5(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C25 C20 112.4(11) . . ?
C27 C25 C26 112.1(11) . . ?
C20 C25 C26 108.9(11) . . ?
C27 C25 H25 107.7 . . ?
C20 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O4 C28 C29 117.8(11) . . ?
O4 C28 C33 123.1(10) . . ?
C29 C28 C33 119.1(11) . . ?
C30 C29 C28 117.1(12) . . ?
C30 C29 C35 123.2(11) . . ?
C28 C29 C35 119.7(11) . . ?
C29 C30 C31 123.0(12) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C32 C31 C30 122.5(12) . . ?
C32 C31 Cl3 118.2(10) . . ?
C30 C31 Cl3 119.2(10) . . ?
C31 C32 C33 114.3(12) . . ?
C31 C32 C34 121.6(12) . . ?
C33 C32 C34 124.0(11) . . ?
C32 C33 C28 123.8(10) . . ?
C32 C33 C38 121.3(11) . . ?
C28 C33 C38 114.8(11) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 109.8(11) . . ?
C37 C35 C29 110.8(11) . . ?
C36 C35 C29 115.7(11) . . ?
C37 C35 H35 106.7 . . ?
C36 C35 H35 106.7 . . ?
C29 C35 H35 106.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C33 113.4(10) . . ?
N3 C38 H38A 108.9 . . ?
C33 C38 H38A 108.9 . . ?
N3 C38 H38B 108.9 . . ?
C33 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O6 C39 N3 102.3(11) . . ?
O6 C39 H39A 111.3 . . ?
N3 C39 H39A 111.3 . . ?
O6 C39 H39B 111.3 . . ?
N3 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N3 107.4(10) . . ?
C42 C41 H41A 110.2 . . ?
N3 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
N3 C41 H41B 110.2 . . ?
H41A C41 H41B 108.5 . . ?
C41 C42 C43 111.9(11) . . ?
C41 C42 N4 110.9(10) . . ?
C43 C42 N4 113.6(11) . . ?
C41 C42 H42 106.7 . . ?
C43 C42 H42 106.7 . . ?
N4 C42 H42 106.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 C45 116.4(11) . . ?
N4 C44 H44A 108.2 . . ?
C45 C44 H44A 108.2 . . ?
N4 C44 H44B 108.2 . . ?
C45 C44 H44B 108.2 . . ?
H44A C44 H44B 107.3 . . ?
C50 C45 C46 119.7(11) . . ?
C50 C45 C44 124.4(11) . . ?
C46 C45 C44 115.8(11) . . ?
O5 C46 C45 119.5(11) . . ?
O5 C46 C47 122.2(10) . . ?
C45 C46 C47 118.4(11) . . ?
C48 C47 C46 121.4(10) . . ?
C48 C47 C52 119.7(11) . . ?
C46 C47 C52 118.8(11) . . ?
C49 C48 C47 118.7(12) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 C50 121.6(12) . . ?
C48 C49 Cl4 114.5(11) . . ?
C50 C49 Cl4 123.9(10) . . ?
C45 C50 C49 119.8(11) . . ?
C45 C50 C51 118.3(12) . . ?
C49 C50 C51 121.8(12) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 C53 112.8(10) . . ?
C47 C52 C54 114.1(11) . . ?
C53 C52 C54 111.3(10) . . ?
C47 C52 H52 106.0 . . ?
C53 C52 H52 106.0 . . ?
C54 C52 H52 106.0 . . ?
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 . . ?
C12 N1 C14 111.1(9) . . ?
C12 N1 C11 115.9(10) . . ?
C14 N1 C11 110.2(9) . . ?
C12 N1 Cu1 103.6(8) . . ?
C14 N1 Cu1 105.3(8) . . ?
C11 N1 Cu1 110.1(7) . . ?
C15 N2 C17 110.3(10) . . ?
C15 N2 Cu1 110.6(7) . . ?
C17 N2 Cu1 114.3(7) . . ?
C15 N2 H2 107.1 . . ?
C17 N2 H2 107.1 . . ?
Cu1 N2 H2 107.1 . . ?
C38 N3 C41 110.8(10) . . ?
C38 N3 C39 108.6(10) . . ?
C41 N3 C39 109.9(10) . . ?
C38 N3 Cu2 107.3(7) . . ?
C41 N3 Cu2 105.7(8) . . ?
C39 N3 Cu2 114.5(8) . . ?
C44 N4 C42 116.6(10) . . ?
C44 N4 Cu2 110.6(8) . . ?
C42 N4 Cu2 108.7(7) . . ?
C44 N4 H4 106.8 . . ?
C42 N4 H4 106.8 . . ?
Cu2 N4 H4 106.8 . . ?
C1 O1 Cu1 122.8(8) . . ?
C19 O2 Cu1 123.8(7) . . ?
C12 O3 C13 115.7(10) . . ?
C28 O4 Cu2 119.3(7) . . ?
C46 O5 Cu2 125.0(7) . . ?
C39 O6 C40 118.2(12) . . ?
O2 Cu1 N1 151.5(4) . . ?
O2 Cu1 O1 100.2(3) . . ?
N1 Cu1 O1 91.3(4) . . ?
O2 Cu1 N2 91.9(4) . . ?
N1 Cu1 N2 86.2(4) . . ?
O1 Cu1 N2 158.7(4) . . ?
O4 Cu2 O5 92.5(4) . . ?
O4 Cu2 N4 162.4(4) . . ?
O5 Cu2 N4 96.5(4) . . ?
O4 Cu2 N3 95.3(4) . . ?
O5 Cu2 N3 151.7(4) . . ?
N4 Cu2 N3 83.8(4) . . ?

_refine_diff_density_max         1.602
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.173

