# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_AN455_sq
_database_code_depnum_ccdc_archive 'CCDC 2414942'
loop_
_audit_author_name
_audit_author_address
'Simon Teat'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H36 Cu2 F8 N10 O6 S2'
_chemical_formula_weight         1095.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0115 0.0064
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
F F 0.0185 0.0109
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1300 0.1309
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.4030(5)
_cell_length_b                   11.8625(4)
_cell_length_c                   24.8301(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.5322(11)
_cell_angle_gamma                90
_cell_volume                     4371.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.2538
_cell_measurement_theta_max      34.0520

_exptl_crystal_description       Rod
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.243
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            45408
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         34.136
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8312
_reflns_number_gt                6752
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were found in the difference map constrained and refined with a
 riding model. 
 Several attempts were made to model the disordered solvent who
 general shape was consistant with THF, however no acceptable
 model could be found. Once the refinement converged SQUEEZE was
 used to remove the electron density in the solvent region. SQUEEZE
 reported Solvent Accessible Volume of 1059 Ang3 and
 Electrons Found in S.A.V. to be 320. This is consistant with
 8 THF's in the cell. Therefore the THF was added to the chemical
 formula.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+3.9111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8312
_refine_ls_number_parameters     332
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.004
_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
Cu1 Cu 0.91620(2) 0.73695(2) 0.75193(2) 0.01492(5) Uani 1 1 d . . . . .
N1 N 0.92449(7) 0.56339(9) 0.74886(5) 0.01304(19) Uani 1 1 d . . . . .
C1 C 1.000000 0.50228(14) 0.750000 0.0125(3) Uani 1 2 d S T P . .
C2 C 1.000000 0.38359(14) 0.750000 0.0138(3) Uani 1 2 d S T P . .
C3 C 0.91808(9) 0.32717(11) 0.74632(6) 0.0172(2) Uani 1 1 d . . . . .
H3A H 0.915492 0.247162 0.745192 0.021 Uiso 1 1 calc R U . . .
N4 N 1.000000 0.85815(14) 0.750000 0.0294(4) Uani 1 2 d S T P . .
C4 C 0.84236(9) 0.38902(11) 0.74438(6) 0.0168(2) Uani 1 1 d . . . . .
H4A H 0.786315 0.352781 0.741550 0.020 Uiso 1 1 calc R U . . .
N5 N 1.000000 0.95751(14) 0.750000 0.0223(4) Uani 1 2 d S T P . .
C5 C 0.84903(8) 0.50760(10) 0.74666(5) 0.0136(2) Uani 1 1 d . . . . .
N6 N 1.000000 1.05463(16) 0.750000 0.0451(7) Uani 1 2 d S T P . .
C6 C 0.76610(8) 0.57756(11) 0.74826(6) 0.0146(2) Uani 1 1 d . . . . .
F1 F 0.69673(5) 0.50180(7) 0.74648(4) 0.01909(16) Uani 1 1 d . . . . .
C7 C 0.73439(9) 0.65570(11) 0.69765(6) 0.0163(2) Uani 1 1 d . . . . .
C8 C 0.64660(9) 0.64973(12) 0.66349(6) 0.0219(3) Uani 1 1 d . . . . .
H8A H 0.605897 0.593686 0.669184 0.026 Uiso 1 1 calc R U . . .
C9 C 0.62051(11) 0.72854(14) 0.62078(7) 0.0293(3) Uani 1 1 d . . . . .
H9A H 0.560739 0.728276 0.597151 0.035 Uiso 1 1 calc R U . . .
C10 C 0.68227(11) 0.80752(14) 0.61289(7) 0.0283(3) Uani 1 1 d . . . . .
H10A H 0.665670 0.861672 0.583745 0.034 Uiso 1 1 calc R U . . .
C11 C 0.76860(10) 0.80593(13) 0.64830(6) 0.0220(3) Uani 1 1 d . . . . .
H11A H 0.811230 0.859249 0.642508 0.026 Uiso 1 1 calc R U . . .
N2 N 0.79447(8) 0.73207(9) 0.69050(5) 0.0166(2) Uani 1 1 d . . . . .
C12 C 0.78202(8) 0.64281(10) 0.80338(6) 0.0149(2) Uani 1 1 d . . . . .
C13 C 0.72872(10) 0.62396(12) 0.83955(6) 0.0203(3) Uani 1 1 d . . . . .
H13A H 0.681210 0.570320 0.830835 0.024 Uiso 1 1 calc R U . . .
C14 C 0.74673(11) 0.68564(14) 0.88884(7) 0.0268(3) Uani 1 1 d . . . . .
H14A H 0.711792 0.674408 0.914643 0.032 Uiso 1 1 calc R U . . .
C15 C 0.81653(12) 0.76415(14) 0.90008(7) 0.0270(3) Uani 1 1 d . . . . .
H15A H 0.830402 0.806618 0.933739 0.032 Uiso 1 1 calc R U . . .
C16 C 0.86524(10) 0.77897(12) 0.86119(6) 0.0214(3) Uani 1 1 d . . . . .
H16A H 0.912171 0.833429 0.868498 0.026 Uiso 1 1 calc R U . . .
N3 N 0.84877(7) 0.71934(9) 0.81345(5) 0.0156(2) Uani 1 1 d . . . . .
F2 F 0.6887(4) 0.5516(6) 0.5427(2) 0.0353(9) Uani 0.5 1 d . . P A -1
F3 F 0.73355(17) 0.5349(3) 0.46581(12) 0.0549(8) Uani 0.5 1 d . . P A -1
F4 F 0.6563(3) 0.6783(3) 0.4740(2) 0.0879(12) Uani 0.5 1 d . . P A -1
C17 C 0.6647(3) 0.5709(4) 0.4848(3) 0.0457(12) Uani 0.5 1 d . . P A -1
S1 S 0.56437(5) 0.49081(7) 0.45037(3) 0.02211(14) Uani 0.5 1 d . . P A -1
O1 O 0.55254(18) 0.5101(3) 0.39246(11) 0.0401(6) Uani 0.5 1 d . . P A -1
O2 O 0.5969(8) 0.3778(11) 0.4692(6) 0.044(2) Uani 0.5 1 d . . P A -1
N7 N 0.48514(18) 0.5510(3) 0.46822(12) 0.0300(6) Uani 0.5 1 d . . P A -1
O3 O 0.52619(17) 0.4841(2) 0.56963(10) 0.0300(5) Uani 0.5 1 d . . P A -1
O4 O 0.4185(7) 0.6220(9) 0.5315(5) 0.0290(14) Uani 0.5 1 d . . P A -1
S2 S 0.45821(5) 0.52940(7) 0.52448(3) 0.02417(15) Uani 0.5 1 d . . P A -1
C18 C 0.3731(4) 0.4181(5) 0.50636(19) 0.0433(11) Uani 0.5 1 d . . P A -1
F5 F 0.3307(3) 0.4117(3) 0.54666(14) 0.0693(11) Uani 0.5 1 d . . P A -1
F6 F 0.4094(2) 0.3196(2) 0.50102(11) 0.0542(7) Uani 0.5 1 d . . P A -1
F7 F 0.3145(6) 0.4295(8) 0.4640(3) 0.100(3) Uani 0.5 1 d . . P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.9412(13) . ?
Cu1 N1 2.0655(11) . ?
Cu1 N3 2.0750(12) . ?
Cu1 N2 2.0771(12) . ?
Cu1 Cu1 2.6087(3) 2_756 ?
N1 C5 1.3259(15) . ?
N1 C1 1.3644(13) . ?
C1 C2 1.408(2) . ?
C2 C3 1.4095(15) . ?
C2 C3 1.4095(15) 2_756 ?
C3 C4 1.3679(18) . ?
C3 H3A 0.9500 . ?
N4 N5 1.179(2) . ?
C4 C5 1.4104(18) . ?
C4 H4A 0.9500 . ?
N5 N6 1.152(3) . ?
C5 C6 1.5327(17) . ?
C6 F1 1.3878(14) . ?
C6 C7 1.5324(19) . ?
C6 C12 1.5338(19) . ?
C7 N2 1.3404(17) . ?
C7 C8 1.3925(19) . ?
C8 C9 1.390(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9500 . ?
C11 N2 1.3418(18) . ?
C11 H11A 0.9500 . ?
C12 N3 1.3440(16) . ?
C12 C13 1.3876(19) . ?
C13 C14 1.389(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.393(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15A 0.9500 . ?
C16 N3 1.3449(18) . ?
C16 H16A 0.9500 . ?
F2 C17 1.402(9) . ?
F3 C17 1.342(6) . ?
F4 C17 1.301(7) . ?
C17 S1 1.820(5) . ?
S1 O1 1.419(3) . ?
S1 O2 1.463(14) . ?
S1 N7 1.576(3) . ?
N7 S2 1.581(3) . ?
O3 S2 1.419(2) . ?
O4 S2 1.292(11) . ?
S2 C18 1.830(5) . ?
C18 F7 1.196(9) . ?
C18 F6 1.317(7) . ?
C18 F5 1.335(5) . ?

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
N4 Cu1 N1 133.57(5) . . ?
N4 Cu1 N3 124.05(4) . . ?
N1 Cu1 N3 88.56(4) . . ?
N4 Cu1 N2 118.55(4) . . ?
N1 Cu1 N2 89.87(4) . . ?
N3 Cu1 N2 90.37(5) . . ?
N4 Cu1 Cu1 47.78(3) . 2_756 ?
N1 Cu1 Cu1 85.82(3) . 2_756 ?
N3 Cu1 Cu1 136.25(3) . 2_756 ?
N2 Cu1 Cu1 132.89(3) . 2_756 ?
C5 N1 C1 117.95(11) . . ?
C5 N1 Cu1 115.91(8) . . ?
C1 N1 Cu1 126.13(9) . . ?
N1 C1 N1 115.81(15) 2_756 . ?
N1 C1 C2 122.10(7) 2_756 . ?
N1 C1 C2 122.09(7) . . ?
C1 C2 C3 118.35(8) . . ?
C1 C2 C3 118.35(8) . 2_756 ?
C3 C2 C3 123.30(16) . 2_756 ?
C4 C3 C2 119.19(13) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
N5 N4 Cu1 137.78(3) . 2_756 ?
N5 N4 Cu1 137.78(3) . . ?
Cu1 N4 Cu1 84.43(7) 2_756 . ?
C3 C4 C5 118.77(12) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
N6 N5 N4 180.0 . . ?
N1 C5 C4 123.58(11) . . ?
N1 C5 C6 117.14(11) . . ?
C4 C5 C6 119.26(11) . . ?
F1 C6 C7 106.98(10) . . ?
F1 C6 C5 106.77(10) . . ?
C7 C6 C5 113.02(11) . . ?
F1 C6 C12 107.03(10) . . ?
C7 C6 C12 111.48(10) . . ?
C5 C6 C12 111.17(10) . . ?
N2 C7 C8 123.09(13) . . ?
N2 C7 C6 115.96(11) . . ?
C8 C7 C6 120.87(12) . . ?
C9 C8 C7 117.76(14) . . ?
C9 C8 H8A 121.1 . . ?
C7 C8 H8A 121.1 . . ?
C10 C9 C8 119.57(14) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 C10 C9 118.69(15) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
N2 C11 C10 122.61(14) . . ?
N2 C11 H11A 118.7 . . ?
C10 C11 H11A 118.7 . . ?
C7 N2 C11 118.27(12) . . ?
C7 N2 Cu1 116.17(9) . . ?
C11 N2 Cu1 125.18(10) . . ?
N3 C12 C13 122.97(13) . . ?
N3 C12 C6 116.00(11) . . ?
C13 C12 C6 121.02(12) . . ?
C12 C13 C14 118.19(13) . . ?
C12 C13 H13A 120.9 . . ?
C14 C13 H13A 120.9 . . ?
C13 C14 C15 119.35(14) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 118.62(14) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
N3 C16 C15 122.59(14) . . ?
N3 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
C12 N3 C16 118.27(12) . . ?
C12 N3 Cu1 116.09(9) . . ?
C16 N3 Cu1 125.62(10) . . ?
F4 C17 F3 106.4(5) . . ?
F4 C17 F2 110.9(5) . . ?
F3 C17 F2 107.0(5) . . ?
F4 C17 S1 112.9(4) . . ?
F3 C17 S1 108.6(3) . . ?
F2 C17 S1 110.7(5) . . ?
O1 S1 O2 114.3(5) . . ?
O1 S1 N7 108.23(16) . . ?
O2 S1 N7 123.4(6) . . ?
O1 S1 C17 104.8(3) . . ?
O2 S1 C17 98.8(4) . . ?
N7 S1 C17 104.8(2) . . ?
S1 N7 S2 125.52(18) . . ?
O4 S2 O3 119.5(5) . . ?
O4 S2 N7 103.1(6) . . ?
O3 S2 N7 116.54(16) . . ?
O4 S2 C18 108.2(5) . . ?
O3 S2 C18 104.4(2) . . ?
N7 S2 C18 103.9(2) . . ?
F7 C18 F6 104.6(6) . . ?
F7 C18 F5 105.1(6) . . ?
F6 C18 F5 109.3(4) . . ?
F7 C18 S2 117.2(6) . . ?
F6 C18 S2 111.7(4) . . ?
F5 C18 S2 108.6(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
C5 N1 C1 N1 178.74(12) . . . 2_756 ?
Cu1 N1 C1 N1 -2.64(4) . . . 2_756 ?
C5 N1 C1 C2 -1.25(12) . . . . ?
Cu1 N1 C1 C2 177.36(4) . . . . ?
N1 C1 C2 C3 -177.27(9) 2_756 . . . ?
N1 C1 C2 C3 2.72(9) . . . . ?
N1 C1 C2 C3 2.73(9) 2_756 . . 2_756 ?
N1 C1 C2 C3 -177.28(9) . . . 2_756 ?
C1 C2 C3 C4 -1.71(15) . . . . ?
C3 C2 C3 C4 178.28(15) 2_756 . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C1 N1 C5 C4 -1.24(18) . . . . ?
Cu1 N1 C5 C4 -179.99(10) . . . . ?
C1 N1 C5 C6 177.13(9) . . . . ?
Cu1 N1 C5 C6 -1.62(15) . . . . ?
C3 C4 C5 N1 2.2(2) . . . . ?
C3 C4 C5 C6 -176.16(13) . . . . ?
N1 C5 C6 F1 -178.97(11) . . . . ?
C4 C5 C6 F1 -0.53(16) . . . . ?
N1 C5 C6 C7 63.68(15) . . . . ?
C4 C5 C6 C7 -117.88(13) . . . . ?
N1 C5 C6 C12 -62.56(15) . . . . ?
C4 C5 C6 C12 115.88(13) . . . . ?
F1 C6 C7 N2 -176.85(10) . . . . ?
C5 C6 C7 N2 -59.63(15) . . . . ?
C12 C6 C7 N2 66.45(14) . . . . ?
F1 C6 C7 C8 6.30(16) . . . . ?
C5 C6 C7 C8 123.52(13) . . . . ?
C12 C6 C7 C8 -110.40(13) . . . . ?
N2 C7 C8 C9 -1.2(2) . . . . ?
C6 C7 C8 C9 175.41(13) . . . . ?
C7 C8 C9 C10 1.5(2) . . . . ?
C8 C9 C10 C11 -0.4(2) . . . . ?
C9 C10 C11 N2 -1.0(2) . . . . ?
C8 C7 N2 C11 -0.2(2) . . . . ?
C6 C7 N2 C11 -176.94(12) . . . . ?
C8 C7 N2 Cu1 173.09(10) . . . . ?
C6 C7 N2 Cu1 -3.68(14) . . . . ?
C10 C11 N2 C7 1.3(2) . . . . ?
C10 C11 N2 Cu1 -171.27(12) . . . . ?
F1 C6 C12 N3 178.58(10) . . . . ?
C7 C6 C12 N3 -64.76(14) . . . . ?
C5 C6 C12 N3 62.33(15) . . . . ?
F1 C6 C12 C13 -2.56(16) . . . . ?
C7 C6 C12 C13 114.10(13) . . . . ?
C5 C6 C12 C13 -118.81(13) . . . . ?
N3 C12 C13 C14 -1.3(2) . . . . ?
C6 C12 C13 C14 179.88(13) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 C16 0.7(2) . . . . ?
C14 C15 C16 N3 -1.1(2) . . . . ?
C13 C12 N3 C16 1.0(2) . . . . ?
C6 C12 N3 C16 179.84(12) . . . . ?
C13 C12 N3 Cu1 -177.76(10) . . . . ?
C6 C12 N3 Cu1 1.08(14) . . . . ?
C15 C16 N3 C12 0.3(2) . . . . ?
C15 C16 N3 Cu1 178.88(12) . . . . ?
F4 C17 S1 O1 60.0(5) . . . . ?
F3 C17 S1 O1 -57.8(5) . . . . ?
F2 C17 S1 O1 -175.0(4) . . . . ?
F4 C17 S1 O2 178.1(7) . . . . ?
F3 C17 S1 O2 60.3(7) . . . . ?
F2 C17 S1 O2 -56.9(7) . . . . ?
F4 C17 S1 N7 -53.9(5) . . . . ?
F3 C17 S1 N7 -171.7(4) . . . . ?
F2 C17 S1 N7 71.2(4) . . . . ?
O1 S1 N7 S2 165.1(2) . . . . ?
O2 S1 N7 S2 27.8(6) . . . . ?
C17 S1 N7 S2 -83.6(3) . . . . ?
S1 N7 S2 O4 155.5(4) . . . . ?
S1 N7 S2 O3 22.6(3) . . . . ?
S1 N7 S2 C18 -91.6(3) . . . . ?
O4 S2 C18 F7 62.3(9) . . . . ?
O3 S2 C18 F7 -169.5(6) . . . . ?
N7 S2 C18 F7 -46.8(7) . . . . ?
O4 S2 C18 F6 -177.1(6) . . . . ?
O3 S2 C18 F6 -48.9(3) . . . . ?
N7 S2 C18 F6 73.7(3) . . . . ?
O4 S2 C18 F5 -56.5(7) . . . . ?
O3 S2 C18 F5 71.7(4) . . . . ?
N7 S2 C18 F5 -165.7(4) . . . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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 2414944'
loop_
_audit_author_name
_audit_author_address
'Simon Teat'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H158 Cu4 N16 O5'
_chemical_formula_weight         1966.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0115 0.0064
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   14.6398(12)
_cell_length_b                   20.0226(18)
_cell_length_c                   21.2387(19)
_cell_angle_alpha                62.392(4)
_cell_angle_beta                 86.684(4)
_cell_angle_gamma                86.526(4)
_cell_volume                     5503.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.4278
_cell_measurement_theta_max      23.1944

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             2100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.874
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'TWINABS 2012/1 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            25195
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.430
_diffrn_reflns_theta_max         23.207
_diffrn_reflns_theta_full        23.207
_diffrn_measured_fraction_theta_max 0.733
_diffrn_measured_fraction_theta_full 0.733
_diffrn_reflns_Laue_measured_fraction_max 0.733
_diffrn_reflns_Laue_measured_fraction_full 0.733
_diffrn_reflns_point_group_measured_fraction_max 0.733
_diffrn_reflns_point_group_measured_fraction_full 0.733
_reflns_number_total             10717
_reflns_number_gt                8462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 Several crystals were tried and this was the best crystal. The diffraction
 pattern showed twinning. Using Cell_now two orientation matrices were
 determined, the relationship between these components was determined to be
 180 degrees about reciprocal axis 0 1 1.  The data were integrated using the
 two matrices in SAINT, TWINABS was used to produce a merged HKLF4 file,
 for structure solution and initial refinement, and HKLF5 file for final
 structure refinement. The HKLF5 file contained the merged reflections first
 component and those that overlapped with this component, which were split
 into 2 reflection. TWINABS indicated the twin faction to be 72:28 The structure
 was solved using the HKLF4 file, but the best refinement was given by the
 HKLF5 file.  
 All non-hydrogen atoms were refined anisotropically, except the ether
 C6S > 10S. Hydrogen atoms were placed geometrically on the carbon atoms,
 refined with a riding model. Geometric and displacement parameter restraints 
 were use to model the counter ions. 
 
 Refined as a 2-component twin.
;
_vrf_THETM01_twin5               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals were collected at a synchrotron beamline and
 even then they were still weakly diffracting. The diffraction
 pattern showed twinned spots with streaking and start to run into
 each other around 0.93 angstrom.The data were cut at 0.93 angstroms
 where the I/I(sigma) > 2, therefore on average the reflections were
 unobserved from this point.
;
_vrf_PLAT029_twin5               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.733 Why?  
RESPONSE: A full sphere of data were collected for this sample. 
 The data had to be integrated as a twin and a large number of
 reflections were rejected for being partial overlap, this was made
 worse by the streaking of the reflection. A number of parameter were
 changed in the integration to try and improve this, such as "Minimum
 Common Volume %" and "Separation Factor", but no improvement could be
 found.
;
_vrf_PLAT220_twin5               
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.7 Ratio 
RESPONSE: The range is due to the carbon having small displacement parameters
 in the interior of the moleculars and those on the exterior where methyl
 groups rotate around bounds.
;
_vrf_PLAT242_twin5               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C32 Check 
RESPONSE: C32 is the pivot atoms in an isopropyl group where the methyls
 have the ability to move more.
;
_vrf_PLAT341_twin5               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0222 Ang.  
RESPONSE: The data is twinned and of only 0.93 angstrom resolution even
 though collected at a synchrotron.
;
_vrf_PLAT410_twin5               
;
PROBLEM: Short Intra H...H Contact  H40C     ..H43D     .       1.89 Ang.  
RESPONSE: From the displacement parameters there is indications that
 there is disorder in the counterions. As the data to parameter ratio
 was getting small than ideal (<10) it was decide not to model any
 disorder present. 
;
_vrf_PLAT413_twin5               
;
PROBLEM: Short Inter XH3 .. XHn     H21A     ..H39B     .       1.95 Ang.  
RESPONSE: From the displacement parameters there is indications that
 there is disorder in the counterions and the methyl group C21. As
 the data to parameter ratio was getting small than ideal (<10) it
 was decide not to model any disorder present. 
;
_vrf_PLAT911_twin5               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.541       3877 Report
RESPONSE: A full sphere of data were collected for this sample. 
 The data had to be integrated as a twin and a large number of
 reflections were rejected for being partial overlap, this was made
 worse by the streaking of the reflection. A number of parameter were
 changed in the integration to try and improve this, such as "Minimum
 Common Volume %" and "Separation Factor", but no improvement could be
 found.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1254P)²+26.3087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10717
_refine_ls_number_parameters     1183
_refine_ls_number_restraints     245
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.023
_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
Cu1 Cu 1.19475(10) 0.47718(8) 0.74875(8) 0.0398(4) Uani 1 1 d . . . . .
Cu2 Cu 1.03308(9) 0.38996(8) 0.84456(8) 0.0407(4) Uani 1 1 d . . . . .
N1 N 1.0828(6) 0.5309(5) 0.6769(5) 0.036(2) Uani 1 1 d . . . . .
C1 C 0.9927(8) 0.5171(6) 0.6807(6) 0.034(3) Uani 1 1 d . . . . .
N2 N 0.9633(6) 0.4615(5) 0.7470(4) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.8757(7) 0.4424(6) 0.7556(6) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.8124(8) 0.4778(6) 0.7010(6) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.750257 0.464010 0.709197 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8414(8) 0.5315(6) 0.6372(6) 0.038(3) Uani 1 1 d . . . . .
H4A H 0.799443 0.554758 0.599812 0.046 Uiso 1 1 calc R U . . .
N5 N 1.1621(6) 0.3977(6) 0.8377(5) 0.045(3) Uani 1 1 d . . . . .
C5 C 0.9346(8) 0.5540(7) 0.6247(7) 0.041(3) Uani 1 1 d . . . . .
N6 N 1.2120(8) 0.3464(7) 0.8712(6) 0.064(3) Uani 1 1 d . . . . .
C6 C 0.9711(9) 0.6106(6) 0.5592(6) 0.042(3) Uani 1 1 d . . . . .
H6A H 0.934132 0.638099 0.519123 0.050 Uiso 1 1 calc R U . . .
C7 C 1.0619(9) 0.6231(6) 0.5571(7) 0.043(3) Uani 1 1 d . . . . .
H7A H 1.089154 0.660044 0.514305 0.052 Uiso 1 1 calc R U . . .
N7 N 1.2597(9) 0.2966(9) 0.9034(8) 0.119(7) Uani 1 1 d . . . . .
C8 C 1.1156(7) 0.5836(6) 0.6157(6) 0.034(3) Uani 1 1 d . . . . .
C9 C 1.2165(8) 0.5951(6) 0.6094(6) 0.037(3) Uani 1 1 d . . . . .
O1 O 1.2501(6) 0.6444(5) 0.5540(5) 0.050(2) Uani 1 1 d . . . . .
N3 N 1.2610(6) 0.5491(5) 0.6677(5) 0.037(2) Uani 1 1 d . . . . .
C10 C 1.3596(8) 0.5492(7) 0.6661(6) 0.041(3) Uani 1 1 d . . . . .
C11 C 1.4012(9) 0.5972(7) 0.6863(6) 0.044(3) Uani 1 1 d . . . . .
C12 C 1.4960(10) 0.5934(8) 0.6875(7) 0.059(4) Uani 1 1 d . . . . .
H12A H 1.526285 0.625046 0.701162 0.071 Uiso 1 1 calc R U . . .
C13 C 1.5466(9) 0.5448(8) 0.6694(7) 0.054(4) Uani 1 1 d . . . . .
H13A H 1.611361 0.542290 0.671881 0.064 Uiso 1 1 calc R U . . .
C14 C 1.5048(9) 0.4993(8) 0.6475(7) 0.055(4) Uani 1 1 d . . . . .
H14A H 1.541249 0.465503 0.635721 0.066 Uiso 1 1 calc R U . . .
C15 C 1.4083(9) 0.5023(7) 0.6424(6) 0.045(3) Uani 1 1 d . . . . .
C16 C 1.3450(11) 0.6547(8) 0.7018(8) 0.063(4) Uani 1 1 d . . . . .
H16A H 1.278968 0.646747 0.698835 0.075 Uiso 1 1 calc R U . . .
C17 C 1.3650(11) 0.7351(9) 0.6468(9) 0.077(5) Uani 1 1 d . . . . .
H17A H 1.355044 0.741308 0.599115 0.116 Uiso 1 1 calc R U . . .
H17B H 1.323975 0.770466 0.655930 0.116 Uiso 1 1 calc R U . . .
H17C H 1.428688 0.745440 0.649909 0.116 Uiso 1 1 calc R U . . .
C18 C 1.3593(14) 0.6433(11) 0.7746(9) 0.097(6) Uani 1 1 d . . . . .
H18A H 1.346126 0.591183 0.808998 0.145 Uiso 1 1 calc R U . . .
H18B H 1.423035 0.653008 0.778521 0.145 Uiso 1 1 calc R U . . .
H18C H 1.318323 0.678034 0.784542 0.145 Uiso 1 1 calc R U . . .
C19 C 1.3623(9) 0.4555(8) 0.6174(8) 0.059(4) Uani 1 1 d . . . . .
H19A H 1.297184 0.452094 0.635357 0.071 Uiso 1 1 calc R U . . .
C20 C 1.3600(13) 0.4892(9) 0.5402(9) 0.092(6) Uani 1 1 d . . . . .
H20A H 1.328918 0.455931 0.526792 0.138 Uiso 1 1 calc R U . . .
H20B H 1.326845 0.538231 0.521838 0.138 Uiso 1 1 calc R U . . .
H20C H 1.422737 0.496172 0.520086 0.138 Uiso 1 1 calc R U . . .
C21 C 1.4010(19) 0.3765(9) 0.6464(10) 0.138(11) Uani 1 1 d . . . . .
H21A H 1.402446 0.353903 0.698342 0.206 Uiso 1 1 calc R U . . .
H21B H 1.362629 0.346813 0.633175 0.206 Uiso 1 1 calc R U . . .
H21C H 1.463323 0.376817 0.626786 0.206 Uiso 1 1 calc R U . . .
C22 C 0.8456(9) 0.3835(6) 0.8284(7) 0.044(3) Uani 1 1 d . . . . .
O2 O 0.7642(5) 0.3676(5) 0.8371(4) 0.048(2) Uani 1 1 d . . . . .
N4 N 0.9097(6) 0.3579(5) 0.8762(5) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.8862(7) 0.3054(6) 0.9467(6) 0.031(3) Uani 1 1 d . . . . .
C24 C 0.9117(8) 0.2290(7) 0.9720(6) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.8882(8) 0.1778(7) 1.0428(7) 0.050(3) Uani 1 1 d . . . . .
H25A H 0.903841 0.125714 1.060036 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8439(9) 0.2018(9) 1.0865(7) 0.057(4) Uani 1 1 d . . . . .
H26A H 0.830366 0.166597 1.134487 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8179(10) 0.2769(9) 1.0622(8) 0.066(4) Uani 1 1 d . . . . .
H27A H 0.785992 0.292891 1.093361 0.080 Uiso 1 1 calc R U . . .
C28 C 0.8386(9) 0.3297(8) 0.9916(7) 0.051(3) Uani 1 1 d . . . . .
C29 C 0.9639(9) 0.1998(7) 0.9254(7) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.990790 0.245394 0.885092 0.063 Uiso 1 1 calc R U . . .
C30 C 1.0425(11) 0.1483(11) 0.9581(11) 0.099(6) Uani 1 1 d . . . . .
H30A H 1.080983 0.170470 0.979263 0.148 Uiso 1 1 calc R U . . .
H30B H 1.020639 0.100014 0.995069 0.148 Uiso 1 1 calc R U . . .
H30C H 1.078474 0.140162 0.921681 0.148 Uiso 1 1 calc R U . . .
C31 C 0.9017(12) 0.1707(13) 0.8918(13) 0.118(8) Uani 1 1 d . . . . .
H31A H 0.850789 0.207254 0.870956 0.176 Uiso 1 1 calc R U . . .
H31B H 0.935603 0.162825 0.854441 0.176 Uiso 1 1 calc R U . . .
H31C H 0.877768 0.122677 0.927829 0.176 Uiso 1 1 calc R U . . .
C32 C 0.8120(11) 0.4127(8) 0.9661(9) 0.069(4) Uani 1 1 d . . . . .
H32A H 0.820656 0.438582 0.913193 0.083 Uiso 1 1 calc R U . . .
C33 C 0.720(2) 0.4240(16) 0.9815(19) 0.25(2) Uani 1 1 d . . . . .
H33A H 0.681105 0.400561 0.961652 0.376 Uiso 1 1 calc R U . . .
H33B H 0.709020 0.401170 1.033126 0.376 Uiso 1 1 calc R U . . .
H33C H 0.704411 0.478231 0.960416 0.376 Uiso 1 1 calc R U . . .
C34 C 0.876(3) 0.4465(14) 0.994(2) 0.27(3) Uani 1 1 d . . . . .
H34A H 0.939059 0.436779 0.981881 0.403 Uiso 1 1 calc R U . . .
H34B H 0.863024 0.501037 0.973354 0.403 Uiso 1 1 calc R U . . .
H34C H 0.867632 0.423976 1.046064 0.403 Uiso 1 1 calc R U . . .
Cu1' Cu 1.70798(10) 0.87111(8) 0.33672(8) 0.0412(4) Uani 1 1 d . . . . .
Cu2' Cu 1.54617(10) 0.98119(9) 0.26233(8) 0.0444(4) Uani 1 1 d . . . . .
N1' N 1.5950(6) 0.7983(5) 0.3909(5) 0.038(2) Uani 1 1 d . . . . .
C1' C 1.5046(7) 0.8117(6) 0.3875(6) 0.036(3) Uani 1 1 d . . . . .
N2' N 1.4742(6) 0.8786(5) 0.3349(5) 0.039(2) Uani 1 1 d . . . . .
C2' C 1.3852(7) 0.8928(6) 0.3315(6) 0.033(3) Uani 1 1 d . . . . .
C3' C 1.3197(7) 0.8454(6) 0.3754(6) 0.038(3) Uani 1 1 d . . . . .
H3'A H 1.256342 0.858959 0.368506 0.046 Uiso 1 1 calc R U . . .
C4' C 1.3481(8) 0.7790(6) 0.4287(6) 0.039(3) Uani 1 1 d . . . . .
H4'A H 1.304294 0.745041 0.460140 0.047 Uiso 1 1 calc R U . . .
C5' C 1.4416(8) 0.7596(6) 0.4380(6) 0.038(3) Uani 1 1 d . . . . .
C6' C 1.4804(9) 0.6928(6) 0.4914(6) 0.045(3) Uani 1 1 d . . . . .
H6'A H 1.441703 0.655920 0.525787 0.054 Uiso 1 1 calc R U . . .
C7' C 1.5722(8) 0.6803(7) 0.4946(7) 0.044(3) Uani 1 1 d . . . . .
H7'A H 1.598436 0.635813 0.531499 0.053 Uiso 1 1 calc R U . . .
C8' C 1.6278(8) 0.7348(6) 0.4421(6) 0.040(3) Uani 1 1 d . . . . .
N5' N 1.6731(6) 0.9712(6) 0.2768(6) 0.056(3) Uani 1 1 d . . . . .
N6' N 1.7231(7) 1.0227(7) 0.2707(6) 0.057(3) Uani 1 1 d . . . . .
N7' N 1.7694(8) 1.0722(7) 0.2608(7) 0.071(4) Uani 1 1 d . . . . .
C9' C 1.7323(8) 0.7228(6) 0.4443(7) 0.039(3) Uani 1 1 d . . . . .
O1' O 1.7631(6) 0.6619(4) 0.4913(4) 0.044(2) Uani 1 1 d . . . . .
N3' N 1.7767(6) 0.7801(5) 0.3965(5) 0.036(2) Uani 1 1 d . . . . .
C10' C 1.8750(7) 0.7780(6) 0.3932(6) 0.030(3) Uani 1 1 d . . . . .
C11' C 1.9194(9) 0.8171(6) 0.4211(6) 0.043(3) Uani 1 1 d . . . . .
C12' C 2.0167(8) 0.8182(6) 0.4132(6) 0.044(3) Uani 1 1 d . . . . .
H12B H 2.049103 0.844086 0.432238 0.052 Uiso 1 1 calc R U . . .
C13' C 2.0649(8) 0.7829(7) 0.3789(6) 0.044(3) Uani 1 1 d . . . . .
H13B H 2.129461 0.786431 0.372124 0.053 Uiso 1 1 calc R U . . .
C14' C 2.0191(8) 0.7430(7) 0.3551(7) 0.046(3) Uani 1 1 d . . . . .
H14B H 2.052910 0.716781 0.333241 0.055 Uiso 1 1 calc R U . . .
C15' C 1.9217(8) 0.7388(6) 0.3614(6) 0.039(3) Uani 1 1 d . . . . .
C16' C 1.8683(10) 0.8541(8) 0.4618(8) 0.055(4) Uani 1 1 d . . . . .
H16B H 1.809090 0.873807 0.437287 0.066 Uiso 1 1 calc R U . . .
C17' C 1.8416(11) 0.7973(10) 0.5363(9) 0.082(5) Uani 1 1 d . . . . .
H17D H 1.813400 0.754738 0.535182 0.123 Uiso 1 1 calc R U . . .
H17E H 1.896296 0.779069 0.565086 0.123 Uiso 1 1 calc R U . . .
H17F H 1.797862 0.821000 0.557293 0.123 Uiso 1 1 calc R U . . .
C18' C 1.9124(15) 0.9220(10) 0.4566(12) 0.112(7) Uani 1 1 d . . . . .
H18D H 1.927601 0.956044 0.406653 0.167 Uiso 1 1 calc R U . . .
H18E H 1.870014 0.948212 0.475968 0.167 Uiso 1 1 calc R U . . .
H18F H 1.968448 0.906281 0.483761 0.167 Uiso 1 1 calc R U . . .
C19' C 1.8750(9) 0.6937(8) 0.3336(7) 0.051(3) Uani 1 1 d . . . . .
H19B H 1.807686 0.705576 0.333843 0.061 Uiso 1 1 calc R U . . .
C20' C 1.8914(10) 0.6083(8) 0.3833(8) 0.063(4) Uani 1 1 d . . . . .
H20D H 1.860715 0.579161 0.364852 0.094 Uiso 1 1 calc R U . . .
H20E H 1.957290 0.595771 0.385335 0.094 Uiso 1 1 calc R U . . .
H20F H 1.866644 0.596069 0.431100 0.094 Uiso 1 1 calc R U . . .
C21' C 1.9069(11) 0.7123(9) 0.2562(8) 0.076(5) Uani 1 1 d . . . . .
H21D H 1.874402 0.681415 0.240698 0.114 Uiso 1 1 calc R U . . .
H21E H 1.893567 0.765832 0.224482 0.114 Uiso 1 1 calc R U . . .
H21F H 1.972985 0.701497 0.254585 0.114 Uiso 1 1 calc R U . . .
C22' C 1.3551(8) 0.9711(7) 0.2702(7) 0.043(3) Uani 1 1 d . . . . .
O2' O 1.2707(5) 0.9842(4) 0.2618(4) 0.043(2) Uani 1 1 d . . . . .
N4' N 1.4235(6) 1.0160(5) 0.2339(5) 0.039(2) Uani 1 1 d . . . . .
C23' C 1.3981(8) 1.0866(7) 0.1783(6) 0.042(3) Uani 1 1 d . . . . .
C24' C 1.4136(8) 1.1528(7) 0.1826(7) 0.050(3) Uani 1 1 d . . . . .
C25' C 1.3926(9) 1.2244(7) 0.1248(8) 0.056(4) Uani 1 1 d . . . . .
H25B H 1.405597 1.269454 0.126418 0.067 Uiso 1 1 calc R U . . .
C26' C 1.3542(9) 1.2271(8) 0.0683(8) 0.057(4) Uani 1 1 d . . . . .
H26B H 1.336893 1.275295 0.031310 0.069 Uiso 1 1 calc R U . . .
C27' C 1.3384(8) 1.1662(9) 0.0601(6) 0.057(4) Uani 1 1 d . . . . .
H27B H 1.313211 1.172114 0.017471 0.069 Uiso 1 1 calc R U . . .
C28' C 1.3601(8) 1.0916(8) 0.1164(6) 0.048(3) Uani 1 1 d . . . . .
C29' C 1.4542(10) 1.1481(8) 0.2488(8) 0.064(4) Uani 1 1 d . . . . .
H29B H 1.450005 1.095142 0.287578 0.076 Uiso 1 1 calc R U . . .
C30' C 1.5554(10) 1.1676(9) 0.2343(10) 0.075(5) Uani 1 1 d . . . . .
H30D H 1.581147 1.164482 0.277210 0.112 Uiso 1 1 calc R U . . .
H30E H 1.588925 1.131836 0.221046 0.112 Uiso 1 1 calc R U . . .
H30F H 1.560967 1.218884 0.195361 0.112 Uiso 1 1 calc R U . . .
C31' C 1.4026(11) 1.2019(10) 0.2752(10) 0.083(5) Uani 1 1 d . . . . .
H31D H 1.431369 1.196818 0.317873 0.125 Uiso 1 1 calc R U . . .
H31E H 1.405920 1.254209 0.237811 0.125 Uiso 1 1 calc R U . . .
H31F H 1.338382 1.188388 0.286546 0.125 Uiso 1 1 calc R U . . .
C32' C 1.3489(8) 1.0229(8) 0.1070(7) 0.047(3) Uani 1 1 d . . . . .
H32B H 1.360590 0.977451 0.153554 0.057 Uiso 1 1 calc R U . . .
C33' C 1.4156(10) 1.0190(10) 0.0529(10) 0.081(5) Uani 1 1 d . . . . .
H33D H 1.477972 1.021350 0.065925 0.121 Uiso 1 1 calc R U . . .
H33E H 1.409250 0.971563 0.050906 0.121 Uiso 1 1 calc R U . . .
H33F H 1.403248 1.061561 0.006203 0.121 Uiso 1 1 calc R U . . .
C34' C 1.2545(10) 1.0192(9) 0.0862(9) 0.076(5) Uani 1 1 d . . . . .
H34D H 1.209949 1.021678 0.121412 0.115 Uiso 1 1 calc R U . . .
H34E H 1.242716 1.061756 0.039426 0.115 Uiso 1 1 calc R U . . .
H34F H 1.248718 0.971758 0.084128 0.115 Uiso 1 1 calc R U . . .
N8 N 1.5562(7) 0.2604(7) 0.8654(6) 0.067(3) Uani 1 1 d . . . . .
C35 C 1.5506(10) 0.3400(9) 0.8589(9) 0.077(4) Uani 1 1 d . . . . .
H35A H 1.610521 0.350604 0.871104 0.092 Uiso 1 1 calc R U . . .
H35B H 1.539767 0.376720 0.808739 0.092 Uiso 1 1 calc R U . . .
C36 C 1.4788(11) 0.3522(9) 0.9042(9) 0.084(5) Uani 1 1 d . . . . .
H36A H 1.492826 0.321159 0.954962 0.101 Uiso 1 1 calc R U . . .
H36B H 1.418833 0.337895 0.895895 0.101 Uiso 1 1 calc R U . . .
C37 C 1.4763(15) 0.4351(10) 0.8849(10) 0.116(8) Uani 1 1 d . . . . .
H37A H 1.460341 0.465932 0.834525 0.139 Uiso 1 1 calc R U . . .
H37B H 1.537101 0.449689 0.891469 0.139 Uiso 1 1 calc R U . . .
C38 C 1.400(2) 0.4491(14) 0.9360(14) 0.211(18) Uani 1 1 d . . . . .
H38A H 1.397622 0.502578 0.924411 0.316 Uiso 1 1 calc R U . . .
H38B H 1.340526 0.434718 0.928948 0.316 Uiso 1 1 calc R U . . .
H38C H 1.417009 0.418533 0.985687 0.316 Uiso 1 1 calc R U . . .
C39 C 1.4687(9) 0.2432(9) 0.8361(8) 0.073(4) Uani 1 1 d . . . . .
H39A H 1.415428 0.241431 0.867628 0.088 Uiso 1 1 calc R U . . .
H39B H 1.456969 0.285489 0.788412 0.088 Uiso 1 1 calc R U . . .
C40 C 1.4751(11) 0.1703(12) 0.8304(10) 0.095(5) Uani 1 1 d . . . . .
H40A H 1.483932 0.127114 0.878004 0.114 Uiso 1 1 calc R U . . .
H40B H 1.528445 0.170868 0.799326 0.114 Uiso 1 1 calc R U . . .
C41 C 1.3843(12) 0.1609(11) 0.7983(9) 0.096(5) Uani 1 1 d . . . . .
H41A H 1.375280 0.206279 0.752086 0.115 Uiso 1 1 calc R U . . .
H41B H 1.394569 0.117330 0.788391 0.115 Uiso 1 1 calc R U . . .
C42 C 1.3058(12) 0.1509(13) 0.8372(13) 0.125(8) Uani 1 1 d . . . . .
H42A H 1.255647 0.145910 0.811237 0.187 Uiso 1 1 calc R U . . .
H42B H 1.312012 0.105026 0.882599 0.187 Uiso 1 1 calc R U . . .
H42C H 1.292635 0.194385 0.846127 0.187 Uiso 1 1 calc R U . . .
C43 C 1.6420(9) 0.2537(7) 0.8239(7) 0.057(3) Uani 1 1 d D . . . .
H43A H 1.695661 0.265151 0.843026 0.069 Uiso 1 1 calc R U . . .
H43B H 1.650089 0.200820 0.832265 0.069 Uiso 1 1 calc R U . . .
C44 C 1.6409(9) 0.3028(8) 0.7477(7) 0.062(3) Uani 1 1 d D . . . .
H44A H 1.632105 0.355879 0.738743 0.075 Uiso 1 1 calc R U . . .
H44B H 1.588585 0.290692 0.727759 0.075 Uiso 1 1 calc R U . . .
C45 C 1.7295(10) 0.2942(9) 0.7103(8) 0.066(4) Uani 1 1 d . . . . .
H45A H 1.735534 0.242044 0.716335 0.079 Uiso 1 1 calc R U . . .
H45B H 1.781924 0.302022 0.733229 0.079 Uiso 1 1 calc R U . . .
C46 C 1.7338(10) 0.3504(8) 0.6298(8) 0.066(4) Uani 1 1 d . . . . .
H46A H 1.791913 0.342293 0.608549 0.099 Uiso 1 1 calc R U . . .
H46B H 1.682828 0.342151 0.606479 0.099 Uiso 1 1 calc R U . . .
H46C H 1.729240 0.402158 0.623381 0.099 Uiso 1 1 calc R U . . .
C47 C 1.5623(9) 0.2021(9) 0.9447(8) 0.066(4) Uani 1 1 d . . . . .
H47A H 1.503111 0.203739 0.969038 0.080 Uiso 1 1 calc R U . . .
H47B H 1.570611 0.151181 0.947910 0.080 Uiso 1 1 calc R U . . .
C48 C 1.6388(8) 0.2124(8) 0.9854(7) 0.058(4) Uani 1 1 d . . . . .
H48A H 1.631945 0.262813 0.983336 0.070 Uiso 1 1 calc R U . . .
H48B H 1.699189 0.208453 0.963531 0.070 Uiso 1 1 calc R U . . .
C49 C 1.6327(9) 0.1505(8) 1.0632(7) 0.061(3) Uani 1 1 d . . . . .
H49A H 1.666277 0.165873 1.093312 0.074 Uiso 1 1 calc R U . . .
H49B H 1.567859 0.144637 1.080125 0.074 Uiso 1 1 calc R U . . .
C50 C 1.6719(9) 0.0777(8) 1.0704(8) 0.063(4) Uani 1 1 d . . . . .
H50A H 1.667239 0.039470 1.120316 0.095 Uiso 1 1 calc R U . . .
H50B H 1.638151 0.062075 1.041249 0.095 Uiso 1 1 calc R U . . .
H50C H 1.736465 0.083288 1.054422 0.095 Uiso 1 1 calc R U . . .
N8' N 1.0701(9) 1.1129(8) 0.2581(8) 0.080(3) Uani 1 1 d . . . . .
C35' C 0.9878(12) 1.1180(12) 0.2991(13) 0.104(5) Uani 1 1 d . . . . .
H35C H 0.979662 1.067734 0.340347 0.124 Uiso 1 1 calc R U . . .
H35D H 0.934449 1.128798 0.268804 0.124 Uiso 1 1 calc R U . . .
C36' C 0.9849(11) 1.1753(10) 0.3266(12) 0.093(6) Uani 1 1 d . . . . .
H36C H 1.032058 1.160983 0.362634 0.112 Uiso 1 1 calc R U . . .
H36D H 0.999811 1.225162 0.286876 0.112 Uiso 1 1 calc R U . . .
C37' C 0.8949(13) 1.1814(15) 0.3584(17) 0.152(11) Uani 1 1 d . . . . .
H37C H 0.878664 1.130510 0.395679 0.182 Uiso 1 1 calc R U . . .
H37D H 0.848732 1.198130 0.321256 0.182 Uiso 1 1 calc R U . . .
C38' C 0.8881(12) 1.2351(11) 0.3913(12) 0.108(7) Uani 1 1 d . . . . .
H38D H 0.825976 1.235312 0.411045 0.163 Uiso 1 1 calc R U . . .
H38E H 0.932043 1.218333 0.429333 0.163 Uiso 1 1 calc R U . . .
H38F H 0.902037 1.286122 0.354724 0.163 Uiso 1 1 calc R U . . .
C39' C 1.1566(9) 1.1003(8) 0.2975(8) 0.055(3) Uani 1 1 d . . . . .
H39C H 1.208453 1.094596 0.268126 0.067 Uiso 1 1 calc R U . . .
H39D H 1.166439 1.146048 0.302621 0.067 Uiso 1 1 calc R U . . .
C40' C 1.1590(11) 1.0350(9) 0.3681(9) 0.080(4) Uani 1 1 d . . . . .
H40C H 1.151360 0.988574 0.363731 0.095 Uiso 1 1 calc R U . . .
H40D H 1.107524 1.039891 0.398199 0.095 Uiso 1 1 calc R U . . .
C41' C 1.2489(15) 1.0287(13) 0.4033(10) 0.120(7) Uani 1 1 d . . . . .
H41C H 1.253544 1.072407 0.412627 0.144 Uiso 1 1 calc R U . . .
H41D H 1.300776 1.029239 0.371016 0.144 Uiso 1 1 calc R U . . .
C42' C 1.254(3) 0.9551(17) 0.4736(12) 0.25(2) Uani 1 1 d . . . . .
H42D H 1.312080 0.951528 0.495878 0.382 Uiso 1 1 calc R U . . .
H42E H 1.202966 0.955027 0.505622 0.382 Uiso 1 1 calc R U . . .
H42F H 1.250106 0.911943 0.464093 0.382 Uiso 1 1 calc R U . . .
C43' C 1.0638(12) 1.0382(11) 0.2521(12) 0.103(6) Uani 1 1 d D . . . .
H43C H 1.122131 1.030543 0.229801 0.123 Uiso 1 1 calc R U . . .
H43D H 1.060170 0.996046 0.300963 0.123 Uiso 1 1 calc R U . . .
C44' C 0.9909(9) 1.0314(9) 0.2138(8) 0.067(4) Uani 1 1 d D . . . .
H44C H 0.994826 1.072928 0.164577 0.080 Uiso 1 1 calc R U . . .
H44D H 0.932371 1.039297 0.235644 0.080 Uiso 1 1 calc R U . . .
C45' C 0.9869(13) 0.9611(9) 0.2100(10) 0.090(6) Uani 1 1 d . . . . .
H45C H 1.042398 0.956801 0.182984 0.107 Uiso 1 1 calc R U . . .
H45D H 0.991692 0.919593 0.259049 0.107 Uiso 1 1 calc R U . . .
C46' C 0.9093(12) 0.9469(11) 0.1793(12) 0.100(6) Uani 1 1 d . . . . .
H46D H 0.917836 0.897142 0.181043 0.150 Uiso 1 1 calc R U . . .
H46E H 0.853245 0.948230 0.206302 0.150 Uiso 1 1 calc R U . . .
H46F H 0.904275 0.985676 0.129753 0.150 Uiso 1 1 calc R U . . .
C47' C 1.0622(14) 1.1788(12) 0.1939(12) 0.103(5) Uani 1 1 d . . . . .
H47C H 1.062941 1.222999 0.202968 0.123 Uiso 1 1 calc R U . . .
H47D H 1.002630 1.180324 0.173293 0.123 Uiso 1 1 calc R U . . .
C48' C 1.1357(12) 1.1839(11) 0.1428(12) 0.127(8) Uani 1 1 d . . . . .
H48C H 1.143368 1.135772 0.140184 0.152 Uiso 1 1 calc R U . . .
H48D H 1.194029 1.193638 0.157966 0.152 Uiso 1 1 calc R U . . .
C49' C 1.1106(15) 1.2505(11) 0.0675(11) 0.111(6) Uani 1 1 d . . . . .
H49C H 1.147060 1.243611 0.030066 0.134 Uiso 1 1 calc R U . . .
H49D H 1.045035 1.248698 0.059426 0.134 Uiso 1 1 calc R U . . .
C50' C 1.1278(12) 1.3231(10) 0.0618(11) 0.091(5) Uani 1 1 d . . . . .
H50D H 1.111395 1.362640 0.014585 0.136 Uiso 1 1 calc R U . . .
H50E H 1.090865 1.330535 0.098203 0.136 Uiso 1 1 calc R U . . .
H50F H 1.192856 1.325450 0.068853 0.136 Uiso 1 1 calc R U . . .
C1S C 1.8030(16) 0.6741(13) 0.7469(18) 0.078(10) Uani 0.5 1 d D . P . .
H1SA H 1.742864 0.654991 0.747008 0.117 Uiso 0.5 1 calc R U P . .
H1SB H 1.796967 0.707945 0.768714 0.117 Uiso 0.5 1 calc R U P . .
H1SC H 1.826661 0.701880 0.697776 0.117 Uiso 0.5 1 calc R U P . .
C2S C 1.8617(18) 0.6154(13) 0.7844(15) 0.062(6) Uani 0.5 1 d D . P . .
H2SA H 1.867462 0.580848 0.762763 0.074 Uiso 0.5 1 calc R U P . .
H2SB H 1.837695 0.586928 0.833876 0.074 Uiso 0.5 1 calc R U P . .
O3S O 1.9493(10) 0.6434(9) 0.7841(9) 0.059(4) Uani 0.5 1 d D . P . .
C4S C 2.018(2) 0.5879(14) 0.8236(15) 0.077(9) Uani 0.5 1 d D . P . .
H4SA H 2.000652 0.564908 0.874996 0.092 Uiso 0.5 1 calc R U P . .
H4SB H 2.021887 0.547506 0.808967 0.092 Uiso 0.5 1 calc R U P . .
C5S C 2.0990(19) 0.6206(19) 0.8117(17) 0.094(10) Uani 0.5 1 d D . P . .
H5SA H 2.145936 0.582485 0.838812 0.140 Uiso 0.5 1 calc R U P . .
H5SB H 2.115691 0.642781 0.760881 0.140 Uiso 0.5 1 calc R U P . .
H5SC H 2.094510 0.660139 0.826744 0.140 Uiso 0.5 1 calc R U P . .
C6S C 1.598(3) 0.8914(18) 0.4991(19) 0.093(11) Uiso 0.5 1 d D . P A -1
H6SA H 1.626317 0.868261 0.470690 0.139 Uiso 0.5 1 calc R U P A -1
H6SB H 1.642543 0.892351 0.531148 0.139 Uiso 0.5 1 calc R U P A -1
H6SC H 1.545570 0.861963 0.527061 0.139 Uiso 0.5 1 calc R U P A -1
C7S C 1.568(3) 0.963(2) 0.4550(18) 0.129(16) Uiso 0.5 1 d D . P A -1
H7SA H 1.522767 0.963045 0.422233 0.154 Uiso 0.5 1 calc R U P A -1
H7SB H 1.620104 0.993547 0.426336 0.154 Uiso 0.5 1 calc R U P A -1
O8S O 1.5265(19) 0.9954(16) 0.4984(18) 0.113(9) Uiso 0.5 1 d D . P A -1
C9S C 1.494(6) 1.072(2) 0.462(2) 0.27(4) Uiso 0.5 1 d D . P A -1
H9SA H 1.542461 1.104364 0.429625 0.321 Uiso 0.5 1 calc R U P A -1
H9SB H 1.440578 1.076697 0.433099 0.321 Uiso 0.5 1 calc R U P A -1
C10S C 1.469(4) 1.094(3) 0.513(3) 0.16(2) Uiso 0.5 1 d D . P A -1
H10A H 1.445817 1.146416 0.489922 0.234 Uiso 0.5 1 calc R U P A -1
H10B H 1.420719 1.061515 0.543989 0.234 Uiso 0.5 1 calc R U P A -1
H10C H 1.522099 1.089045 0.540532 0.234 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 1.879(10) . ?
Cu1 N3 1.912(9) . ?
Cu1 N1 2.174(9) . ?
Cu2 N5 1.896(9) . ?
Cu2 N4 1.930(9) . ?
Cu2 N2 2.169(8) . ?
N1 C8 1.323(14) . ?
N1 C1 1.354(14) . ?
C1 C5 1.384(16) . ?
C1 N2 1.394(14) . ?
N2 C2 1.338(14) . ?
C2 C3 1.410(16) . ?
C2 C22 1.507(16) . ?
C3 C4 1.346(16) . ?
C4 C5 1.434(16) . ?
N5 N6 1.179(15) . ?
C5 C6 1.426(18) . ?
N6 N7 1.135(17) . ?
C6 C7 1.362(17) . ?
C7 C8 1.384(16) . ?
C8 C9 1.498(15) . ?
C9 O1 1.231(13) . ?
C9 N3 1.330(14) . ?
N3 C10 1.443(14) . ?
C10 C11 1.400(17) . ?
C10 C15 1.400(17) . ?
C11 C12 1.386(18) . ?
C11 C16 1.522(19) . ?
C12 C13 1.37(2) . ?
C13 C14 1.384(19) . ?
C14 C15 1.419(18) . ?
C15 C19 1.480(18) . ?
C16 C18 1.48(2) . ?
C16 C17 1.52(2) . ?
C19 C20 1.46(2) . ?
C19 C21 1.49(2) . ?
C22 O2 1.233(14) . ?
C22 N4 1.320(15) . ?
N4 C23 1.411(14) . ?
C23 C28 1.394(17) . ?
C23 C24 1.400(16) . ?
C24 C25 1.409(17) . ?
C24 C29 1.518(19) . ?
C25 C26 1.347(19) . ?
C26 C27 1.38(2) . ?
C27 C28 1.405(19) . ?
C28 C32 1.524(19) . ?
C29 C30 1.468(19) . ?
C29 C31 1.48(2) . ?
C32 C33 1.40(3) . ?
C32 C34 1.48(3) . ?
Cu1' N5' 1.866(10) . ?
Cu1' N3' 1.930(9) . ?
Cu1' N1' 2.168(10) . ?
Cu2' N5' 1.885(9) . ?
Cu2' N4' 1.913(8) . ?
Cu2' N2' 2.201(9) . ?
N1' C8' 1.318(14) . ?
N1' C1' 1.335(14) . ?
C1' N2' 1.355(14) . ?
C1' C5' 1.434(15) . ?
N2' C2' 1.315(13) . ?
C2' C3' 1.371(15) . ?
C2' C22' 1.561(16) . ?
C3' C4' 1.347(16) . ?
C4' C5' 1.399(16) . ?
C5' C6' 1.406(16) . ?
C6' C7' 1.351(17) . ?
C7' C8' 1.404(16) . ?
C8' C9' 1.533(16) . ?
N5' N6' 1.254(16) . ?
N6' N7' 1.166(15) . ?
C9' O1' 1.244(14) . ?
C9' N3' 1.305(14) . ?
N3' C10' 1.436(14) . ?
C10' C15' 1.384(16) . ?
C10' C11' 1.387(16) . ?
C11' C12' 1.424(16) . ?
C11' C16' 1.520(18) . ?
C12' C13' 1.374(17) . ?
C13' C14' 1.351(17) . ?
C14' C15' 1.428(16) . ?
C15' C19' 1.499(17) . ?
C16' C18' 1.49(2) . ?
C16' C17' 1.51(2) . ?
C19' C20' 1.549(19) . ?
C19' C21' 1.557(19) . ?
C22' O2' 1.254(13) . ?
C22' N4' 1.335(15) . ?
N4' C23' 1.404(15) . ?
C23' C24' 1.402(17) . ?
C23' C28' 1.415(16) . ?
C24' C25' 1.420(18) . ?
C24' C29' 1.519(19) . ?
C25' C26' 1.33(2) . ?
C26' C27' 1.34(2) . ?
C27' C28' 1.448(18) . ?
C28' C32' 1.498(18) . ?
C29' C30' 1.533(19) . ?
C29' C31' 1.57(2) . ?
C32' C33' 1.491(19) . ?
C32' C34' 1.492(18) . ?
N8 C43 1.526(17) . ?
N8 C35 1.53(2) . ?
N8 C47 1.547(17) . ?
N8 C39 1.578(18) . ?
C35 C36 1.47(2) . ?
C36 C37 1.51(2) . ?
C37 C38 1.61(2) . ?
C39 C40 1.52(2) . ?
C40 C41 1.59(2) . ?
C41 C42 1.34(3) . ?
C43 C44 1.454(15) . ?
C44 C45 1.525(19) . ?
C45 C46 1.552(19) . ?
C47 C48 1.531(18) . ?
C48 C49 1.541(18) . ?
C49 C50 1.48(2) . ?
N8' C47' 1.40(2) . ?
N8' C35' 1.47(2) . ?
N8' C39' 1.502(17) . ?
N8' C43' 1.569(19) . ?
C35' C36' 1.51(2) . ?
C36' C37' 1.47(2) . ?
C37' C38' 1.53(2) . ?
C39' C40' 1.46(2) . ?
C40' C41' 1.52(2) . ?
C41' C42' 1.54(3) . ?
C43' C44' 1.428(15) . ?
C44' C45' 1.452(19) . ?
C45' C46' 1.45(2) . ?
C47' C48' 1.46(3) . ?
C48' C49' 1.58(3) . ?
C49' C50' 1.44(2) . ?
C1S C2S 1.36(3) . ?
C2S O3S 1.43(2) . ?
O3S C4S 1.43(2) . ?
C4S C5S 1.35(3) . ?
C6S C7S 1.36(3) . ?
C7S O8S 1.44(2) . ?
O8S C9S 1.43(3) . ?
C9S C10S 1.36(3) . ?

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
N5 Cu1 N3 164.3(4) . . ?
N5 Cu1 N1 115.4(4) . . ?
N3 Cu1 N1 80.2(4) . . ?
N5 Cu2 N4 164.1(4) . . ?
N5 Cu2 N2 114.6(4) . . ?
N4 Cu2 N2 81.0(3) . . ?
C8 N1 C1 117.0(9) . . ?
C8 N1 Cu1 109.2(7) . . ?
C1 N1 Cu1 133.5(7) . . ?
N1 C1 C5 123.9(11) . . ?
N1 C1 N2 113.6(9) . . ?
C5 C1 N2 122.5(11) . . ?
C2 N2 C1 118.1(9) . . ?
C2 N2 Cu2 108.6(7) . . ?
C1 N2 Cu2 133.2(7) . . ?
N2 C2 C3 122.5(10) . . ?
N2 C2 C22 116.8(10) . . ?
C3 C2 C22 120.7(10) . . ?
C4 C3 C2 119.0(10) . . ?
C3 C4 C5 121.0(11) . . ?
N6 N5 Cu1 123.6(9) . . ?
N6 N5 Cu2 122.5(9) . . ?
Cu1 N5 Cu2 109.0(5) . . ?
C1 C5 C6 118.3(12) . . ?
C1 C5 C4 116.8(12) . . ?
C6 C5 C4 124.9(11) . . ?
N7 N6 N5 179.4(18) . . ?
C7 C6 C5 116.4(11) . . ?
C6 C7 C8 121.8(12) . . ?
N1 C8 C7 122.7(11) . . ?
N1 C8 C9 117.2(9) . . ?
C7 C8 C9 119.9(11) . . ?
O1 C9 N3 126.5(11) . . ?
O1 C9 C8 119.7(10) . . ?
N3 C9 C8 113.7(10) . . ?
C9 N3 C10 119.1(9) . . ?
C9 N3 Cu1 119.7(7) . . ?
C10 N3 Cu1 121.0(7) . . ?
C11 C10 C15 123.7(12) . . ?
C11 C10 N3 118.8(11) . . ?
C15 C10 N3 117.4(11) . . ?
C12 C11 C10 117.4(12) . . ?
C12 C11 C16 121.2(12) . . ?
C10 C11 C16 121.3(12) . . ?
C13 C12 C11 121.1(13) . . ?
C12 C13 C14 121.0(12) . . ?
C13 C14 C15 121.0(13) . . ?
C10 C15 C14 115.5(12) . . ?
C10 C15 C19 122.5(12) . . ?
C14 C15 C19 121.9(12) . . ?
C18 C16 C17 111.0(13) . . ?
C18 C16 C11 111.3(14) . . ?
C17 C16 C11 111.7(12) . . ?
C20 C19 C15 113.1(13) . . ?
C20 C19 C21 109.6(14) . . ?
C15 C19 C21 113.6(13) . . ?
O2 C22 N4 128.0(12) . . ?
O2 C22 C2 116.9(11) . . ?
N4 C22 C2 115.0(11) . . ?
C22 N4 C23 118.8(9) . . ?
C22 N4 Cu2 118.0(8) . . ?
C23 N4 Cu2 123.1(7) . . ?
C28 C23 C24 119.8(11) . . ?
C28 C23 N4 120.1(10) . . ?
C24 C23 N4 120.1(10) . . ?
C23 C24 C25 119.1(12) . . ?
C23 C24 C29 121.9(10) . . ?
C25 C24 C29 119.1(12) . . ?
C26 C25 C24 120.9(13) . . ?
C25 C26 C27 120.7(13) . . ?
C26 C27 C28 120.3(15) . . ?
C23 C28 C27 119.2(13) . . ?
C23 C28 C32 121.0(12) . . ?
C27 C28 C32 119.7(13) . . ?
C30 C29 C31 113.1(14) . . ?
C30 C29 C24 115.4(12) . . ?
C31 C29 C24 111.9(12) . . ?
C33 C32 C34 113(3) . . ?
C33 C32 C28 112.4(17) . . ?
C34 C32 C28 109.7(16) . . ?
N5' Cu1' N3' 163.8(4) . . ?
N5' Cu1' N1' 114.5(4) . . ?
N3' Cu1' N1' 80.9(4) . . ?
N5' Cu2' N4' 166.4(4) . . ?
N5' Cu2' N2' 112.4(4) . . ?
N4' Cu2' N2' 81.0(4) . . ?
C8' N1' C1' 119.0(10) . . ?
C8' N1' Cu1' 108.6(8) . . ?
C1' N1' Cu1' 131.5(7) . . ?
N1' C1' N2' 116.9(10) . . ?
N1' C1' C5' 122.3(10) . . ?
N2' C1' C5' 120.8(10) . . ?
C2' N2' C1' 117.4(10) . . ?
C2' N2' Cu2' 109.8(7) . . ?
C1' N2' Cu2' 131.8(7) . . ?
N2' C2' C3' 126.0(10) . . ?
N2' C2' C22' 114.7(9) . . ?
C3' C2' C22' 119.3(10) . . ?
C4' C3' C2' 117.7(10) . . ?
C3' C4' C5' 120.6(11) . . ?
C4' C5' C6' 126.5(11) . . ?
C4' C5' C1' 117.4(10) . . ?
C6' C5' C1' 116.2(10) . . ?
C7' C6' C5' 120.9(11) . . ?
C6' C7' C8' 118.5(11) . . ?
N1' C8' C7' 123.2(11) . . ?
N1' C8' C9' 116.9(10) . . ?
C7' C8' C9' 119.9(10) . . ?
N6' N5' Cu1' 119.1(8) . . ?
N6' N5' Cu2' 125.7(9) . . ?
Cu1' N5' Cu2' 110.8(5) . . ?
N7' N6' N5' 176.2(15) . . ?
O1' C9' N3' 128.9(11) . . ?
O1' C9' C8' 116.9(10) . . ?
N3' C9' C8' 114.1(10) . . ?
C9' N3' C10' 120.6(9) . . ?
C9' N3' Cu1' 118.6(8) . . ?
C10' N3' Cu1' 120.5(7) . . ?
C15' C10' C11' 122.5(11) . . ?
C15' C10' N3' 119.4(9) . . ?
C11' C10' N3' 118.1(9) . . ?
C10' C11' C12' 117.1(11) . . ?
C10' C11' C16' 122.2(11) . . ?
C12' C11' C16' 120.6(11) . . ?
C13' C12' C11' 121.8(11) . . ?
C14' C13' C12' 119.0(12) . . ?
C13' C14' C15' 122.4(12) . . ?
C10' C15' C14' 117.0(10) . . ?
C10' C15' C19' 123.2(11) . . ?
C14' C15' C19' 119.8(11) . . ?
C18' C16' C17' 114.5(13) . . ?
C18' C16' C11' 114.5(13) . . ?
C17' C16' C11' 111.8(12) . . ?
C15' C19' C20' 109.9(10) . . ?
C15' C19' C21' 112.8(11) . . ?
C20' C19' C21' 109.7(11) . . ?
O2' C22' N4' 128.3(12) . . ?
O2' C22' C2' 116.5(10) . . ?
N4' C22' C2' 115.2(10) . . ?
C22' N4' C23' 116.2(10) . . ?
C22' N4' Cu2' 118.4(8) . . ?
C23' N4' Cu2' 125.4(8) . . ?
C24' C23' N4' 120.1(10) . . ?
C24' C23' C28' 119.6(12) . . ?
N4' C23' C28' 120.2(12) . . ?
C23' C24' C25' 120.2(12) . . ?
C23' C24' C29' 120.1(12) . . ?
C25' C24' C29' 119.7(12) . . ?
C26' C25' C24' 118.7(13) . . ?
C25' C26' C27' 124.3(13) . . ?
C26' C27' C28' 119.7(13) . . ?
C23' C28' C27' 117.4(13) . . ?
C23' C28' C32' 121.5(12) . . ?
C27' C28' C32' 120.9(12) . . ?
C24' C29' C30' 109.9(13) . . ?
C24' C29' C31' 112.7(12) . . ?
C30' C29' C31' 109.1(11) . . ?
C33' C32' C34' 108.6(12) . . ?
C33' C32' C28' 112.0(11) . . ?
C34' C32' C28' 112.1(11) . . ?
C43 N8 C35 107.9(10) . . ?
C43 N8 C47 110.2(10) . . ?
C35 N8 C47 109.1(12) . . ?
C43 N8 C39 110.2(11) . . ?
C35 N8 C39 112.0(11) . . ?
C47 N8 C39 107.5(10) . . ?
C36 C35 N8 114.6(13) . . ?
C35 C36 C37 107.3(13) . . ?
C36 C37 C38 108.1(16) . . ?
C40 C39 N8 115.1(12) . . ?
C39 C40 C41 110.1(16) . . ?
C42 C41 C40 118.1(18) . . ?
C44 C43 N8 114.8(11) . . ?
C43 C44 C45 111.7(11) . . ?
C44 C45 C46 113.0(11) . . ?
C48 C47 N8 116.2(11) . . ?
C47 C48 C49 108.6(11) . . ?
C50 C49 C48 111.1(13) . . ?
C47' N8' C35' 102.8(15) . . ?
C47' N8' C39' 117.0(15) . . ?
C35' N8' C39' 112.7(13) . . ?
C47' N8' C43' 114.5(15) . . ?
C35' N8' C43' 106.4(14) . . ?
C39' N8' C43' 103.2(10) . . ?
N8' C35' C36' 118.0(15) . . ?
C37' C36' C35' 112.4(15) . . ?
C36' C37' C38' 115.5(16) . . ?
C40' C39' N8' 115.8(13) . . ?
C39' C40' C41' 111.2(15) . . ?
C40' C41' C42' 110(2) . . ?
C44' C43' N8' 119.0(13) . . ?
C43' C44' C45' 117.4(13) . . ?
C46' C45' C44' 120.3(14) . . ?
N8' C47' C48' 112.2(16) . . ?
C47' C48' C49' 108.6(17) . . ?
C50' C49' C48' 112.0(17) . . ?
C1S C2S O3S 109(2) . . ?
C4S O3S C2S 116(2) . . ?
C5S C4S O3S 109(2) . . ?
C6S C7S O8S 108(2) . . ?
C9S O8S C7S 116(3) . . ?
C10S C9S O8S 106(3) . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2414943'
loop_
_audit_author_name
_audit_author_address
'Simon Teat'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116.40 H139.40 Cu4 N12 O6.50'
_chemical_formula_weight         2064.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   15.7286(2)
_cell_length_b                   17.0404(2)
_cell_length_c                   21.5628(6)
_cell_angle_alpha                86.084(2)
_cell_angle_beta                 76.810(2)
_cell_angle_gamma                89.9820(10)
_cell_volume                     5613.00(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    34748
_cell_measurement_theta_min      3.4790
_cell_measurement_theta_max      78.3110


_exptl_crystal_description       block
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             2180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.300
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            135790
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.162
_diffrn_reflns_theta_max         74.648
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             31939
_reflns_number_gt                27280
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms
 were place geometrical on the Ch and CH2 and found in the rotational
 difference map for the CH3 then constrained and refined with a riding
 model. Geometrical and displacement parameter restraints were used to
 model the disordered solvent molecules. 

 Refined as a 2-component twin.
 Component 2 rotated by -179.9823° 
 around [0.95 0.00 0.30] (reciprocal) or [1.00 -0.00 -0.00] (direct)
;
_vrf_PLAT601_twin5               
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        209 Ang**3
RESPONSE: There is a solvent void in the structure which contains Q1 and Q2,
 1.87 and 1.05 respectively, and symmetry generated version too. They does
 not fit the geometry of either ether or benzene and were left unmodelled.
;
_vrf_PLAT242_twin5               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C16' Check 
RESPONSE: C16' is attached to 2 methyl groups which have larger displacement
 parameters, it has a very similar displacement parameter to C11' an atom
 in the ring.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1534P)²+7.8253P] 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         31939
_refine_ls_number_parameters     1304
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2499
_refine_ls_wR_factor_gt          0.2409
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.045
_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
Cu1 Cu 0.95229(5) 0.89488(4) 0.65215(3) 0.03829(18) Uani 1 1 d . . . . .
Cu2 Cu 0.77852(5) 0.88619(4) 0.75117(3) 0.03572(17) Uani 1 1 d . . . . .
N1 N 0.8769(3) 0.8234(3) 0.6125(2) 0.0388(9) Uani 1 1 d . . . . .
C1 C 0.7899(4) 0.8256(3) 0.6183(2) 0.0406(11) Uani 1 1 d . . . . .
N2 N 0.7434(3) 0.8638(2) 0.66884(18) 0.0337(8) Uani 1 1 d . . . . .
C2 C 0.6593(3) 0.8729(4) 0.6741(2) 0.0428(12) Uani 1 1 d . . . . .
C3 C 0.6144(4) 0.8435(5) 0.6308(3) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.553531 0.851725 0.636129 0.078 Uiso 1 1 calc R U . . .
C4 C 0.6582(4) 0.8039(5) 0.5820(3) 0.071(2) Uani 1 1 d . . . . .
H4A H 0.628432 0.784173 0.552536 0.085 Uiso 1 1 calc R U . . .
N4 N 0.6640(3) 0.9379(2) 0.76728(18) 0.0334(8) Uani 1 1 d . . . . .
N5 N 0.9094(3) 0.8260(3) 0.8240(2) 0.0494(11) Uani 1 1 d . . . . .
C5 C 0.7489(4) 0.7917(4) 0.5748(3) 0.0513(15) Uani 1 1 d . . . . .
N6 N 0.9272(3) 1.0433(2) 0.7204(2) 0.0386(9) Uani 1 1 d . . . . .
C6 C 0.8026(4) 0.7507(4) 0.5256(3) 0.0535(16) Uani 1 1 d . . . . .
H6A H 0.777658 0.725779 0.495711 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8896(4) 0.7473(4) 0.5217(3) 0.0516(15) Uani 1 1 d . . . . .
H7A H 0.925922 0.718494 0.490035 0.062 Uiso 1 1 calc R U . . .
C8 C 0.9258(4) 0.7870(3) 0.5651(3) 0.0466(13) Uani 1 1 d . . . . .
C9 C 1.0229(4) 0.7906(4) 0.5589(3) 0.0493(13) Uani 1 1 d . . . . .
O1 O 1.0710(3) 0.7570(3) 0.5154(2) 0.0634(12) Uani 1 1 d . . . . .
C10 C 1.1365(4) 0.8430(3) 0.5998(3) 0.0438(12) Uani 1 1 d . . . . .
C11 C 1.1764(4) 0.7952(4) 0.6402(3) 0.0555(15) Uani 1 1 d . . . . .
C12 C 1.2612(5) 0.8130(5) 0.6420(3) 0.0665(19) Uani 1 1 d . . . . .
H12A H 1.288485 0.781441 0.669633 0.080 Uiso 1 1 calc R U . . .
C13 C 1.3085(5) 0.8754(5) 0.6047(3) 0.0645(17) Uani 1 1 d . . . . .
H13A H 1.366260 0.887552 0.607829 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2686(4) 0.9196(4) 0.5628(3) 0.0586(16) Uani 1 1 d . . . . .
H14A H 1.300501 0.961509 0.536307 0.070 Uiso 1 1 calc R U . . .
C15 C 1.1834(4) 0.9041(3) 0.5587(3) 0.0507(13) Uani 1 1 d . . . . .
C16 C 1.1271(5) 0.7251(6) 0.6804(4) 0.086(3) Uani 1 1 d . . . . .
H16A H 1.064805 0.740437 0.695346 0.103 Uiso 1 1 calc R U . . .
C17 C 1.1620(8) 0.7019(8) 0.7388(5) 0.123(5) Uani 1 1 d . . . . .
H17A H 1.154744 0.745465 0.766842 0.185 Uiso 1 1 calc R U . . .
H17B H 1.224118 0.689576 0.725587 0.185 Uiso 1 1 calc R U . . .
H17C H 1.129733 0.655467 0.761806 0.185 Uiso 1 1 calc R U . . .
C18 C 1.1291(10) 0.6568(7) 0.6397(6) 0.126(5) Uani 1 1 d . . . . .
H18A H 1.121966 0.675903 0.597278 0.188 Uiso 1 1 calc R U . . .
H18B H 1.081420 0.619839 0.659638 0.188 Uiso 1 1 calc R U . . .
H18C H 1.185099 0.630176 0.635577 0.188 Uiso 1 1 calc R U . . .
C19 C 1.1439(5) 0.9514(4) 0.5103(4) 0.0620(17) Uani 1 1 d . . . . .
H19A H 1.087648 0.925190 0.508597 0.074 Uiso 1 1 calc R U . . .
C20 C 1.2024(6) 0.9577(5) 0.4426(4) 0.076(2) Uani 1 1 d . . . . .
H20A H 1.212736 0.904982 0.427127 0.114 Uiso 1 1 calc R U . . .
H20B H 1.258273 0.982624 0.443238 0.114 Uiso 1 1 calc R U . . .
H20C H 1.173472 0.989558 0.414073 0.114 Uiso 1 1 calc R U . . .
C21 C 1.1236(8) 1.0343(5) 0.5327(4) 0.095(3) Uani 1 1 d . . . . .
H21A H 1.086156 1.030486 0.575938 0.143 Uiso 1 1 calc R U . . .
H21B H 1.093415 1.063583 0.503626 0.143 Uiso 1 1 calc R U . . .
H21C H 1.178198 1.061844 0.532947 0.143 Uiso 1 1 calc R U . . .
C22 C 0.6125(3) 0.9187(3) 0.7293(2) 0.0402(11) Uani 1 1 d . . . . .
O2 O 0.5342(2) 0.9341(3) 0.73333(19) 0.0486(9) Uani 1 1 d . . . . .
N3 N 1.0466(3) 0.8326(3) 0.6026(2) 0.0418(10) Uani 1 1 d . . . . .
C23 C 0.6284(3) 0.9867(3) 0.8184(2) 0.0370(10) Uani 1 1 d . . . . .
C24 C 0.6146(4) 0.9532(3) 0.8815(2) 0.0420(11) Uani 1 1 d . . . . .
C25 C 0.5869(4) 1.0018(4) 0.9311(3) 0.0507(13) Uani 1 1 d . . . . .
H25A H 0.577397 0.980460 0.974070 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5732(4) 1.0801(4) 0.9190(3) 0.0608(17) Uani 1 1 d . . . . .
H26A H 0.555243 1.112517 0.953613 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5849(4) 1.1123(4) 0.8575(3) 0.0556(15) Uani 1 1 d . . . . .
H27A H 0.573385 1.166451 0.850032 0.067 Uiso 1 1 calc R U . . .
C28 C 0.6138(4) 1.0661(3) 0.8056(3) 0.0443(11) Uani 1 1 d . . . . .
C29 C 0.6252(4) 0.8647(3) 0.8942(3) 0.0468(12) Uani 1 1 d . . . . .
H29A H 0.673531 0.847027 0.859471 0.056 Uiso 1 1 calc R U . . .
C30 C 0.6485(5) 0.8423(4) 0.9571(3) 0.0603(16) Uani 1 1 d . . . . .
H30A H 0.660269 0.785899 0.960128 0.090 Uiso 1 1 calc R U . . .
H30B H 0.599767 0.854503 0.992249 0.090 Uiso 1 1 calc R U . . .
H30C H 0.700648 0.872137 0.959901 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5428(5) 0.8216(4) 0.8905(3) 0.0588(15) Uani 1 1 d . . . . .
H31A H 0.551826 0.764746 0.894515 0.088 Uiso 1 1 calc R U . . .
H31B H 0.528365 0.836038 0.849387 0.088 Uiso 1 1 calc R U . . .
H31C H 0.494703 0.836066 0.925249 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6297(4) 1.1042(4) 0.7381(3) 0.0563(15) Uani 1 1 d . . . . .
H32A H 0.647287 1.061962 0.707867 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5506(6) 1.1429(7) 0.7229(5) 0.107(4) Uani 1 1 d . . . . .
H33A H 0.503898 1.103571 0.727186 0.161 Uiso 1 1 calc R U . . .
H33B H 0.565316 1.166817 0.679090 0.161 Uiso 1 1 calc R U . . .
H33C H 0.531009 1.183795 0.752624 0.161 Uiso 1 1 calc R U . . .
C34 C 0.7041(5) 1.1652(7) 0.7250(4) 0.093(3) Uani 1 1 d . . . . .
H34A H 0.716142 1.184991 0.680097 0.139 Uiso 1 1 calc R U . . .
H34B H 0.756586 1.140669 0.734328 0.139 Uiso 1 1 calc R U . . .
H34C H 0.687171 1.208881 0.752316 0.139 Uiso 1 1 calc R U . . .
C35 C 0.8586(4) 0.8488(3) 0.7938(3) 0.0474(13) Uani 1 1 d . . . . .
C36 C 0.9707(4) 0.7993(4) 0.8599(3) 0.0556(14) Uani 1 1 d . . . . .
C37 C 0.9453(5) 0.7390(4) 0.9060(4) 0.0627(17) Uani 1 1 d . . . . .
C38 C 1.0078(5) 0.7145(5) 0.9407(4) 0.076(2) Uani 1 1 d . . . . .
H38A H 0.994531 0.672116 0.972415 0.091 Uiso 1 1 calc R U . . .
C39 C 1.0890(5) 0.7525(6) 0.9284(4) 0.084(2) Uani 1 1 d . . . . .
H39A H 1.129458 0.737017 0.953429 0.100 Uiso 1 1 calc R U . . .
C40 C 1.1116(6) 0.8110(6) 0.8815(4) 0.084(2) Uani 1 1 d . . . . .
H40A H 1.168605 0.833640 0.872998 0.100 Uiso 1 1 calc R U . . .
C41 C 1.0521(5) 0.8395(5) 0.8445(4) 0.0693(19) Uani 1 1 d . . . . .
C42 C 0.8551(5) 0.7018(5) 0.9202(4) 0.0715(19) Uani 1 1 d . . . . .
H42A H 0.844737 0.680598 0.881372 0.107 Uiso 1 1 calc R U . . .
H42B H 0.811348 0.741467 0.934704 0.107 Uiso 1 1 calc R U . . .
H42C H 0.850861 0.659067 0.953618 0.107 Uiso 1 1 calc R U . . .
C43 C 1.0762(5) 0.9039(6) 0.7921(4) 0.088(3) Uani 1 1 d . . . . .
H43A H 1.041688 0.897546 0.760202 0.132 Uiso 1 1 calc R U . . .
H43B H 1.138477 0.900976 0.771868 0.132 Uiso 1 1 calc R U . . .
H43C H 1.064108 0.955077 0.810110 0.132 Uiso 1 1 calc R U . . .
C44 C 0.9356(3) 0.9858(3) 0.6933(2) 0.0432(11) Uani 1 1 d . . . . .
C45 C 0.9192(4) 1.1143(3) 0.7497(2) 0.0406(11) Uani 1 1 d . . . . .
C46 C 0.8847(4) 1.1130(4) 0.8158(3) 0.0486(13) Uani 1 1 d . . . . .
C47 C 0.8786(5) 1.1858(4) 0.8426(3) 0.0617(17) Uani 1 1 d . . . . .
H47A H 0.856491 1.187793 0.887314 0.074 Uiso 1 1 calc R U . . .
C48 C 0.9035(5) 1.2539(4) 0.8061(3) 0.0579(15) Uani 1 1 d . . . . .
H48A H 0.899808 1.302134 0.826121 0.069 Uiso 1 1 calc R U . . .
C49 C 0.9339(4) 1.2544(3) 0.7410(3) 0.0479(12) Uani 1 1 d . . . . .
H49A H 0.948840 1.302923 0.716509 0.057 Uiso 1 1 calc R U . . .
C50 C 0.9428(4) 1.1842(3) 0.7109(3) 0.0433(11) Uani 1 1 d . . . . .
C51 C 0.8538(5) 1.0376(4) 0.8546(3) 0.0601(16) Uani 1 1 d . . . . .
H51A H 0.842591 1.046665 0.900148 0.090 Uiso 1 1 calc R U . . .
H51B H 0.898721 0.997659 0.844687 0.090 Uiso 1 1 calc R U . . .
H51C H 0.799840 1.019433 0.844345 0.090 Uiso 1 1 calc R U . . .
C52 C 0.9741(4) 1.1820(4) 0.6400(3) 0.0525(14) Uani 1 1 d . . . . .
H52A H 0.983532 1.235820 0.620472 0.079 Uiso 1 1 calc R U . . .
H52B H 0.930230 1.155267 0.622859 0.079 Uiso 1 1 calc R U . . .
H52C H 1.029125 1.153391 0.630372 0.079 Uiso 1 1 calc R U . . .
Cu1' Cu 0.55819(5) 0.39013(4) 0.75505(3) 0.03614(17) Uani 1 1 d . . . . .
Cu2' Cu 0.45945(5) 0.40136(4) 0.64994(3) 0.03678(18) Uani 1 1 d . . . . .
N1' N 0.6523(3) 0.3683(2) 0.67602(18) 0.0365(9) Uani 1 1 d . . . . .
C1' C 0.6425(3) 0.3331(3) 0.6230(2) 0.0344(10) Uani 1 1 d . . . . .
N2' N 0.5603(3) 0.3309(2) 0.61441(18) 0.0346(9) Uani 1 1 d . . . . .
C2' C 0.5450(4) 0.2925(3) 0.5656(2) 0.0388(11) Uani 1 1 d . . . . .
C3' C 0.6128(4) 0.2560(3) 0.5233(2) 0.0465(13) Uani 1 1 d . . . . .
H3'A H 0.599551 0.226853 0.490589 0.056 Uiso 1 1 calc R U . . .
C4' C 0.6964(4) 0.2621(3) 0.5290(2) 0.0454(13) Uani 1 1 d . . . . .
H4'A H 0.742047 0.238709 0.499566 0.054 Uiso 1 1 calc R U . . .
C5' C 0.7153(4) 0.3037(3) 0.5793(2) 0.0420(12) Uani 1 1 d . . . . .
C6' C 0.7990(4) 0.3182(4) 0.5897(3) 0.0543(15) Uani 1 1 d . . . . .
H6'A H 0.849489 0.300800 0.561015 0.065 Uiso 1 1 calc R U . . .
C7' C 0.8070(4) 0.3569(4) 0.6407(3) 0.0535(14) Uani 1 1 d . . . . .
H7'A H 0.863221 0.368943 0.647058 0.064 Uiso 1 1 calc R U . . .
C8' C 0.7316(4) 0.3792(3) 0.6844(2) 0.0394(11) Uani 1 1 d . . . . .
C9' C 0.7374(3) 0.4185(3) 0.7442(2) 0.0383(10) Uani 1 1 d . . . . .
O1' O 0.8107(3) 0.4308(3) 0.7540(2) 0.0536(10) Uani 1 1 d . . . . .
N3' N 0.6597(3) 0.4364(3) 0.77917(18) 0.0372(9) Uani 1 1 d . . . . .
C10' C 0.6586(3) 0.4805(3) 0.8334(2) 0.0408(11) Uani 1 1 d . . . . .
C11' C 0.6340(4) 0.4422(4) 0.8945(3) 0.0497(14) Uani 1 1 d . . . . .
C12' C 0.6267(5) 0.4874(5) 0.9472(3) 0.0621(18) Uani 1 1 d . . . . .
H12B H 0.608671 0.462822 0.989068 0.075 Uiso 1 1 calc R U . . .
C13' C 0.6456(5) 0.5679(5) 0.9392(3) 0.073(2) Uani 1 1 d . . . . .
H13B H 0.642318 0.597616 0.975316 0.087 Uiso 1 1 calc R U . . .
C14' C 0.6684(5) 0.6034(4) 0.8797(4) 0.067(2) Uani 1 1 d . . . . .
H14B H 0.679916 0.658449 0.874816 0.081 Uiso 1 1 calc R U . . .
C15' C 0.6758(4) 0.5617(4) 0.8249(3) 0.0536(15) Uani 1 1 d . . . . .
C16' C 0.6174(4) 0.3538(4) 0.9040(3) 0.0537(14) Uani 1 1 d . . . . .
H16B H 0.609282 0.336070 0.862441 0.064 Uiso 1 1 calc R U . . .
C17' C 0.5379(7) 0.3296(7) 0.9527(6) 0.117(4) Uani 1 1 d . . . . .
H17D H 0.522567 0.274989 0.947652 0.176 Uiso 1 1 calc R U . . .
H17E H 0.489663 0.363862 0.947359 0.176 Uiso 1 1 calc R U . . .
H17F H 0.548652 0.333711 0.995354 0.176 Uiso 1 1 calc R U . . .
C18' C 0.6921(7) 0.3118(6) 0.9184(9) 0.160(7) Uani 1 1 d . . . . .
H18D H 0.684914 0.255436 0.914031 0.240 Uiso 1 1 calc R U . . .
H18E H 0.695855 0.320053 0.962247 0.240 Uiso 1 1 calc R U . . .
H18F H 0.745713 0.331548 0.888656 0.240 Uiso 1 1 calc R U . . .
C19' C 0.6997(6) 0.6049(4) 0.7590(3) 0.0660(19) Uani 1 1 d . . . . .
H19B H 0.689274 0.567811 0.727429 0.079 Uiso 1 1 calc R U . . .
C20' C 0.6439(7) 0.6790(6) 0.7526(5) 0.096(3) Uani 1 1 d . . . . .
H20D H 0.581857 0.665236 0.768407 0.145 Uiso 1 1 calc R U . . .
H20E H 0.654590 0.698498 0.707657 0.145 Uiso 1 1 calc R U . . .
H20F H 0.660010 0.719958 0.777771 0.145 Uiso 1 1 calc R U . . .
C21' C 0.7932(8) 0.6309(9) 0.7397(6) 0.135(5) Uani 1 1 d . . . . .
H21D H 0.830685 0.585446 0.742234 0.203 Uiso 1 1 calc R U . . .
H21E H 0.804419 0.669861 0.768351 0.203 Uiso 1 1 calc R U . . .
H21F H 0.805745 0.654491 0.695746 0.203 Uiso 1 1 calc R U . . .
C22' C 0.4516(4) 0.2948(3) 0.5578(3) 0.0421(12) Uani 1 1 d . . . . .
O2' O 0.4360(3) 0.2603(3) 0.51214(19) 0.0522(10) Uani 1 1 d . . . . .
N4' N 0.3995(3) 0.3349(3) 0.6006(2) 0.0397(10) Uani 1 1 d . . . . .
C23' C 0.3104(4) 0.3426(3) 0.5982(2) 0.0411(11) Uani 1 1 d . . . . .
C24' C 0.2466(4) 0.2917(4) 0.6383(3) 0.0477(13) Uani 1 1 d . . . . .
C25' C 0.1597(5) 0.3090(4) 0.6431(3) 0.0543(15) Uani 1 1 d . . . . .
H25B H 0.116418 0.276002 0.670631 0.065 Uiso 1 1 calc R U . . .
C26' C 0.1331(4) 0.3737(4) 0.6089(3) 0.0499(13) Uani 1 1 d . . . . .
H26B H 0.073075 0.386151 0.614819 0.060 Uiso 1 1 calc R U . . .
C27' C 0.1969(4) 0.4194(3) 0.5657(3) 0.0487(13) Uani 1 1 d . . . . .
H27B H 0.179506 0.461344 0.540253 0.058 Uiso 1 1 calc R U . . .
C28' C 0.2860(4) 0.4045(3) 0.5593(3) 0.0451(12) Uani 1 1 d . . . . .
C29' C 0.2746(5) 0.2167(4) 0.6721(3) 0.0655(18) Uani 1 1 d . . . . .
H29B H 0.330748 0.228216 0.684351 0.079 Uiso 1 1 calc R U . . .
C30' C 0.2064(6) 0.1892(5) 0.7328(4) 0.078(2) Uani 1 1 d . . . . .
H30D H 0.232531 0.150740 0.758506 0.117 Uiso 1 1 calc R U . . .
H30E H 0.156535 0.164720 0.720851 0.117 Uiso 1 1 calc R U . . .
H30F H 0.186472 0.234434 0.757623 0.117 Uiso 1 1 calc R U . . .
C31' C 0.2903(8) 0.1520(5) 0.6258(5) 0.108(4) Uani 1 1 d . . . . .
H31D H 0.315955 0.106581 0.644781 0.163 Uiso 1 1 calc R U . . .
H31E H 0.330334 0.171481 0.585950 0.163 Uiso 1 1 calc R U . . .
H31F H 0.234631 0.136131 0.616879 0.163 Uiso 1 1 calc R U . . .
C32' C 0.3548(4) 0.4529(3) 0.5104(3) 0.0517(14) Uani 1 1 d . . . . .
H32B H 0.411338 0.424624 0.506262 0.062 Uiso 1 1 calc R U . . .
C33' C 0.3344(5) 0.4598(4) 0.4446(3) 0.0598(16) Uani 1 1 d . . . . .
H33D H 0.319898 0.407651 0.433079 0.090 Uiso 1 1 calc R U . . .
H33E H 0.385462 0.481610 0.413140 0.090 Uiso 1 1 calc R U . . .
H33F H 0.284687 0.494681 0.445230 0.090 Uiso 1 1 calc R U . . .
C34' C 0.3680(7) 0.5338(4) 0.5327(4) 0.078(3) Uani 1 1 d . . . . .
H34D H 0.389462 0.528063 0.571987 0.116 Uiso 1 1 calc R U . . .
H34E H 0.312330 0.561430 0.540950 0.116 Uiso 1 1 calc R U . . .
H34F H 0.410778 0.564088 0.499518 0.116 Uiso 1 1 calc R U . . .
C35' C 0.4431(4) 0.3608(3) 0.7853(3) 0.0465(12) Uani 1 1 d . . . . .
N5' N 0.3677(3) 0.3480(3) 0.8024(2) 0.0547(12) Uani 1 1 d . . . . .
C36' C 0.2789(5) 0.3319(5) 0.8289(4) 0.071(2) Uani 1 1 d . . . . .
C37' C 0.2602(7) 0.2720(7) 0.8755(4) 0.096(3) Uani 1 1 d . . . . .
C38' C 0.1697(9) 0.2573(8) 0.9037(5) 0.113(4) Uani 1 1 d . . . . .
H38B H 0.152730 0.217459 0.937300 0.135 Uiso 1 1 calc R U . . .
C39' C 0.1045(8) 0.3024(8) 0.8814(6) 0.118(5) Uani 1 1 d . . . . .
H39B H 0.044662 0.291534 0.900549 0.141 Uiso 1 1 calc R U . . .
C40' C 0.1260(6) 0.3618(7) 0.8327(5) 0.104(4) Uani 1 1 d . . . . .
H40B H 0.081984 0.390932 0.818171 0.124 Uiso 1 1 calc R U . . .
C41' C 0.2138(5) 0.3771(6) 0.8061(4) 0.080(2) Uani 1 1 d . . . . .
C42' C 0.3355(9) 0.2224(7) 0.8921(5) 0.132(6) Uani 1 1 d . . . . .
H42D H 0.375747 0.208683 0.852648 0.198 Uiso 1 1 calc R U . . .
H42E H 0.311503 0.174169 0.917406 0.198 Uiso 1 1 calc R U . . .
H42F H 0.367071 0.252974 0.916849 0.198 Uiso 1 1 calc R U . . .
C43' C 0.2366(6) 0.4418(5) 0.7529(5) 0.087(2) Uani 1 1 d . . . . .
H43D H 0.185073 0.453829 0.735823 0.131 Uiso 1 1 calc R U . . .
H43E H 0.283793 0.424436 0.718802 0.131 Uiso 1 1 calc R U . . .
H43F H 0.255661 0.489105 0.769768 0.131 Uiso 1 1 calc R U . . .
C44' C 0.4490(3) 0.4944(3) 0.6885(2) 0.0403(11) Uani 1 1 d . . . . .
N6' N 0.4396(3) 0.5515(3) 0.7163(2) 0.0407(9) Uani 1 1 d . . . . .
C45' C 0.4234(4) 0.6220(3) 0.7473(3) 0.0429(11) Uani 1 1 d . . . . .
C46' C 0.4036(5) 0.6182(4) 0.8130(3) 0.0520(14) Uani 1 1 d . . . . .
C47' C 0.3843(5) 0.6887(4) 0.8410(3) 0.0570(15) Uani 1 1 d . . . . .
H47B H 0.366708 0.688432 0.886216 0.068 Uiso 1 1 calc R U . . .
C48' C 0.3900(4) 0.7599(4) 0.8045(3) 0.0533(14) Uani 1 1 d . . . . .
H48B H 0.378413 0.807669 0.825037 0.064 Uiso 1 1 calc R U . . .
C49' C 0.4124(4) 0.7616(3) 0.7388(3) 0.0467(12) Uani 1 1 d . . . . .
H49B H 0.415802 0.810325 0.714157 0.056 Uiso 1 1 calc R U . . .
C50' C 0.4301(3) 0.6912(3) 0.7082(2) 0.0384(10) Uani 1 1 d . . . . .
C51' C 0.4013(6) 0.5431(4) 0.8520(3) 0.071(2) Uani 1 1 d . . . . .
H51D H 0.460156 0.521369 0.845001 0.107 Uiso 1 1 calc R U . . .
H51E H 0.361897 0.505677 0.839561 0.107 Uiso 1 1 calc R U . . .
H51F H 0.380256 0.552342 0.897229 0.107 Uiso 1 1 calc R U . . .
C52' C 0.4537(4) 0.6905(3) 0.6369(3) 0.0488(13) Uani 1 1 d . . . . .
H52D H 0.460759 0.744706 0.617919 0.073 Uiso 1 1 calc R U . . .
H52E H 0.407253 0.663845 0.622472 0.073 Uiso 1 1 calc R U . . .
H52F H 0.508615 0.662523 0.623637 0.073 Uiso 1 1 calc R U . . .
C1S C 0.9664(7) 0.5334(8) 0.8232(5) 0.109(4) Uani 1 1 d D . . . .
H1SA H 0.960640 0.517677 0.781415 0.164 Uiso 1 1 calc R U . . .
H1SB H 0.952946 0.589274 0.826604 0.164 Uiso 1 1 calc R U . . .
H1SC H 1.026342 0.524449 0.827649 0.164 Uiso 1 1 calc R U . . .
C2S C 0.9037(7) 0.4851(6) 0.8753(5) 0.091(3) Uani 1 1 d D . . . .
H2SA H 0.843270 0.493485 0.870306 0.110 Uiso 1 1 calc R U . . .
H2SB H 0.916742 0.428592 0.871353 0.110 Uiso 1 1 calc R U . . .
O3S O 0.9100(4) 0.5058(4) 0.9354(3) 0.0823(16) Uani 1 1 d D . . . .
C4S C 0.8590(6) 0.4604(5) 0.9864(5) 0.087(3) Uani 1 1 d D . . . .
H4SA H 0.879112 0.405370 0.984308 0.105 Uiso 1 1 calc R U . . .
H4SB H 0.797806 0.460791 0.981865 0.105 Uiso 1 1 calc R U . . .
C5S C 0.8612(7) 0.4867(7) 1.0490(5) 0.106(3) Uani 1 1 d D . . . .
H5SA H 0.823903 0.452017 1.082289 0.159 Uiso 1 1 calc R U . . .
H5SB H 0.921322 0.485174 1.054537 0.159 Uiso 1 1 calc R U . . .
H5SC H 0.839892 0.540680 1.052091 0.159 Uiso 1 1 calc R U . . .
C6S C 0.2746(6) 0.8790(6) 0.9749(4) 0.083(2) Uani 1 1 d . . . . .
H6SA H 0.285072 0.883945 1.017564 0.124 Uiso 1 1 calc R U . . .
H6SB H 0.211585 0.879560 0.977324 0.124 Uiso 1 1 calc R U . . .
H6SC H 0.298612 0.829403 0.958642 0.124 Uiso 1 1 calc R U . . .
C7S C 0.3181(6) 0.9467(4) 0.9307(3) 0.0700(19) Uani 1 1 d . . . . .
H7SA H 0.294464 0.997058 0.947002 0.084 Uiso 1 1 calc R U . . .
H7SB H 0.381762 0.946745 0.928262 0.084 Uiso 1 1 calc R U . . .
O8S O 0.3024(3) 0.9386(3) 0.8700(2) 0.0600(11) Uani 1 1 d . . . . .
C9S C 0.3490(5) 0.9935(5) 0.8236(4) 0.0699(19) Uani 1 1 d . . . . .
H9SA H 0.412320 0.987571 0.820730 0.084 Uiso 1 1 calc R U . . .
H9SB H 0.332773 1.047348 0.835922 0.084 Uiso 1 1 calc R U . . .
C10S C 0.3296(5) 0.9821(5) 0.7590(4) 0.073(2) Uani 1 1 d . . . . .
H10A H 0.362820 1.021054 0.727126 0.110 Uiso 1 1 calc R U . . .
H10B H 0.346443 0.929032 0.746463 0.110 Uiso 1 1 calc R U . . .
H10C H 0.267005 0.988729 0.761635 0.110 Uiso 1 1 calc R U . . .
C11S C 0.5266(8) 0.9870(6) 0.5530(6) 0.099(3) Uani 0.8 1 d D U P . .
H11A H 0.550483 0.977480 0.589440 0.118 Uiso 0.8 1 calc R U P . .
C12S C 0.4893(7) 1.0536(5) 0.5434(5) 0.070(2) Uani 0.8 1 d D U P . .
H12C H 0.477181 1.090871 0.574935 0.084 Uiso 0.8 1 calc R U P . .
C13S C 0.4695(8) 1.0664(8) 0.4881(5) 0.090(3) Uani 0.8 1 d D U P . .
H13C H 0.451043 1.117535 0.477158 0.108 Uiso 0.8 1 calc R U P . .
C14S C 1.082(3) 0.4338(18) 0.3911(18) 0.194(12) Uani 0.5 1 d D U P A -1
H14C H 1.074305 0.380049 0.379748 0.291 Uiso 0.5 1 calc R U P A -1
H14D H 1.076895 0.471101 0.355548 0.291 Uiso 0.5 1 calc R U P A -1
H14E H 1.140285 0.439581 0.399884 0.291 Uiso 0.5 1 calc R U P A -1
C15S C 1.013(3) 0.4505(19) 0.450(2) 0.168(8) Uani 0.5 1 d D U P A -1
H15A H 0.953841 0.445824 0.442041 0.202 Uiso 0.5 1 calc R U P A -1
H15B H 1.017709 0.414068 0.486711 0.202 Uiso 0.5 1 calc R U P A -1
O16S O 1.0310(16) 0.5239(13) 0.4599(12) 0.174(7) Uani 0.5 1 d D U P A -1
C17S C 1.032(2) 0.5637(19) 0.5103(16) 0.172(8) Uani 0.5 1 d D U P A -1
H17G H 1.028092 0.620851 0.499574 0.206 Uiso 0.5 1 calc R U P A -1
H17H H 1.085832 0.553617 0.525286 0.206 Uiso 0.5 1 calc R U P A -1
C18S C 0.957(2) 0.5368(19) 0.5586(16) 0.154(9) Uani 0.5 1 d D U P A -1
H18G H 0.954191 0.564793 0.597144 0.232 Uiso 0.5 1 calc R U P A -1
H18H H 0.903611 0.547085 0.542967 0.232 Uiso 0.5 1 calc R U P A -1
H18I H 0.961060 0.480191 0.568550 0.232 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C44 1.827(6) . ?
Cu1 N3 1.975(5) . ?
Cu1 N1 2.056(4) . ?
Cu1 Cu2 3.0569(10) . ?
Cu2 C35 1.811(6) . ?
Cu2 N4 1.974(4) . ?
Cu2 N2 2.035(4) . ?
N1 C8 1.321(7) . ?
N1 C1 1.346(7) . ?
C1 N2 1.370(6) . ?
C1 C5 1.408(7) . ?
N2 C2 1.312(7) . ?
C2 C3 1.407(7) . ?
C2 C22 1.515(7) . ?
C3 C4 1.342(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(10) . ?
C4 H4A 0.9500 . ?
N4 C22 1.331(6) . ?
N4 C23 1.436(6) . ?
N5 C35 1.191(8) . ?
N5 C36 1.423(7) . ?
C5 C6 1.421(8) . ?
N6 C44 1.167(7) . ?
N6 C45 1.395(6) . ?
C6 C7 1.352(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.504(9) . ?
C9 O1 1.236(7) . ?
C9 N3 1.339(7) . ?
C10 C11 1.401(9) . ?
C10 C15 1.411(8) . ?
C10 N3 1.413(7) . ?
C11 C12 1.377(10) . ?
C11 C16 1.527(10) . ?
C12 C13 1.393(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.394(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(9) . ?
C14 H14A 0.9500 . ?
C15 C19 1.519(10) . ?
C16 C18 1.501(16) . ?
C16 C17 1.514(14) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.534(11) . ?
C19 C21 1.536(10) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O2 1.243(7) . ?
C23 C28 1.391(7) . ?
C23 C24 1.408(7) . ?
C24 C25 1.390(7) . ?
C24 C29 1.530(8) . ?
C25 C26 1.368(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.372(10) . ?
C26 H26A 0.9500 . ?
C27 C28 1.404(8) . ?
C27 H27A 0.9500 . ?
C28 C32 1.519(8) . ?
C29 C30 1.509(8) . ?
C29 C31 1.510(9) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.498(10) . ?
C32 C34 1.529(10) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C36 C37 1.372(10) . ?
C36 C41 1.412(10) . ?
C37 C38 1.412(9) . ?
C37 C42 1.511(11) . ?
C38 C39 1.393(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.358(13) . ?
C39 H39A 0.9500 . ?
C40 C41 1.425(10) . ?
C40 H40A 0.9500 . ?
C41 C43 1.504(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 C46 1.403(7) . ?
C45 C50 1.406(8) . ?
C46 C47 1.398(8) . ?
C46 C51 1.501(8) . ?
C47 C48 1.361(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.375(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.393(7) . ?
C49 H49A 0.9500 . ?
C50 C52 1.497(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cu1' C35' 1.835(6) . ?
Cu1' N3' 1.970(4) . ?
Cu1' N1' 2.041(4) . ?
Cu1' Cu2' 3.0219(10) . ?
Cu2' C44' 1.830(5) . ?
Cu2' N4' 1.982(4) . ?
Cu2' N2' 2.028(5) . ?
N1' C8' 1.317(7) . ?
N1' C1' 1.367(6) . ?
C1' N2' 1.347(7) . ?
C1' C5' 1.422(7) . ?
N2' C2' 1.343(6) . ?
C2' C3' 1.410(8) . ?
C2' C22' 1.517(8) . ?
C3' C4' 1.353(9) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.422(7) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.410(9) . ?
C6' C7' 1.350(8) . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.406(8) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.514(6) . ?
C9' O1' 1.239(6) . ?
C9' N3' 1.328(7) . ?
N3' C10' 1.430(6) . ?
C10' C11' 1.400(8) . ?
C10' C15' 1.401(9) . ?
C11' C12' 1.399(8) . ?
C11' C16' 1.521(9) . ?
C12' C13' 1.395(11) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.350(11) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.402(8) . ?
C14' H14B 0.9500 . ?
C15' C19' 1.521(10) . ?
C16' C18' 1.459(11) . ?
C16' C17' 1.476(10) . ?
C16' H16B 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' C21' 1.492(14) . ?
C19' C20' 1.553(11) . ?
C19' H19B 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' O2' 1.250(6) . ?
C22' N4' 1.315(7) . ?
N4' C23' 1.420(7) . ?
C23' C28' 1.411(8) . ?
C23' C24' 1.417(8) . ?
C24' C25' 1.381(9) . ?
C24' C29' 1.543(9) . ?
C25' C26' 1.401(9) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.398(9) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.400(9) . ?
C27' H27B 0.9500 . ?
C28' C32' 1.524(8) . ?
C29' C31' 1.521(13) . ?
C29' C30' 1.536(11) . ?
C29' H29B 1.0000 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' C33' 1.521(9) . ?
C32' C34' 1.521(9) . ?
C32' H32B 1.0000 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' N5' 1.176(8) . ?
N5' C36' 1.403(9) . ?
C36' C37' 1.365(12) . ?
C36' C41' 1.435(12) . ?
C37' C38' 1.429(14) . ?
C37' C42' 1.549(17) . ?
C38' C39' 1.430(18) . ?
C38' H38B 0.9500 . ?
C39' C40' 1.391(17) . ?
C39' H39B 0.9500 . ?
C40' C41' 1.387(11) . ?
C40' H40B 0.9500 . ?
C41' C43' 1.517(13) . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43D 0.9800 . ?
C43' H43E 0.9800 . ?
C43' H43F 0.9800 . ?
C44' N6' 1.169(7) . ?
N6' C45' 1.411(6) . ?
C45' C46' 1.374(8) . ?
C45' C50' 1.392(7) . ?
C46' C47' 1.385(8) . ?
C46' C51' 1.478(9) . ?
C47' C48' 1.392(9) . ?
C47' H47B 0.9500 . ?
C48' C49' 1.379(8) . ?
C48' H48B 0.9500 . ?
C49' C50' 1.405(7) . ?
C49' H49B 0.9500 . ?
C50' C52' 1.498(7) . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C1S C2S 1.510(14) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O3S 1.391(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O3S C4S 1.390(11) . ?
C4S C5S 1.458(13) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.503(11) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S O8S 1.402(8) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
O8S C9S 1.397(8) . ?
C9S C10S 1.517(11) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C11S C12S 1.303(9) . ?
C11S C13S 1.305(10) 2_676 ?
C11S H11A 0.9500 . ?
C12S C13S 1.303(9) . ?
C12S H12C 0.9500 . ?
C13S H13C 0.9500 . ?
C14S C15S 1.51(2) . ?
C14S H14C 0.9800 . ?
C14S H14D 0.9800 . ?
C14S H14E 0.9800 . ?
C15S O16S 1.32(2) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
O16S C17S 1.32(2) . ?
C17S C18S 1.43(2) . ?
C17S H17G 0.9900 . ?
C17S H17H 0.9900 . ?
C18S H18G 0.9800 . ?
C18S H18H 0.9800 . ?
C18S H18I 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
C44 Cu1 N3 140.8(2) . . ?
C44 Cu1 N1 135.7(2) . . ?
N3 Cu1 N1 81.51(19) . . ?
C44 Cu1 Cu2 69.93(16) . . ?
N3 Cu1 Cu2 144.79(14) . . ?
N1 Cu1 Cu2 77.31(12) . . ?
C35 Cu2 N4 140.2(2) . . ?
C35 Cu2 N2 136.1(2) . . ?
N4 Cu2 N2 81.22(17) . . ?
C35 Cu2 Cu1 74.86(19) . . ?
N4 Cu2 Cu1 139.15(12) . . ?
N2 Cu2 Cu1 76.78(11) . . ?
C8 N1 C1 119.3(5) . . ?
C8 N1 Cu1 110.8(4) . . ?
C1 N1 Cu1 127.6(4) . . ?
N1 C1 N2 116.1(4) . . ?
N1 C1 C5 122.2(5) . . ?
N2 C1 C5 121.7(5) . . ?
C2 N2 C1 118.6(4) . . ?
C2 N2 Cu2 111.4(3) . . ?
C1 N2 Cu2 128.2(4) . . ?
N2 C2 C3 122.8(5) . . ?
N2 C2 C22 115.9(4) . . ?
C3 C2 C22 121.3(5) . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C22 N4 C23 117.8(4) . . ?
C22 N4 Cu2 114.8(3) . . ?
C23 N4 Cu2 127.1(3) . . ?
C35 N5 C36 179.5(7) . . ?
C1 C5 C4 117.4(5) . . ?
C1 C5 C6 117.3(6) . . ?
C4 C5 C6 125.3(5) . . ?
C44 N6 C45 176.9(5) . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
N1 C8 C7 122.2(6) . . ?
N1 C8 C9 116.7(5) . . ?
C7 C8 C9 121.1(5) . . ?
O1 C9 N3 127.7(6) . . ?
O1 C9 C8 118.8(6) . . ?
N3 C9 C8 113.5(5) . . ?
C11 C10 C15 121.3(6) . . ?
C11 C10 N3 119.6(6) . . ?
C15 C10 N3 119.1(5) . . ?
C12 C11 C10 118.1(6) . . ?
C12 C11 C16 121.2(7) . . ?
C10 C11 C16 120.6(6) . . ?
C11 C12 C13 122.6(7) . . ?
C11 C12 H12A 118.7 . . ?
C13 C12 H12A 118.7 . . ?
C12 C13 C14 118.1(7) . . ?
C12 C13 H13A 121.0 . . ?
C14 C13 H13A 121.0 . . ?
C15 C14 C13 121.9(7) . . ?
C15 C14 H14A 119.1 . . ?
C13 C14 H14A 119.1 . . ?
C14 C15 C10 118.0(6) . . ?
C14 C15 C19 120.1(6) . . ?
C10 C15 C19 122.0(6) . . ?
C18 C16 C17 110.7(9) . . ?
C18 C16 C11 109.6(8) . . ?
C17 C16 C11 112.9(9) . . ?
C18 C16 H16A 107.8 . . ?
C17 C16 H16A 107.8 . . ?
C11 C16 H16A 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C20 113.8(6) . . ?
C15 C19 C21 109.1(7) . . ?
C20 C19 C21 109.3(6) . . ?
C15 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C21 C19 H19A 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N4 128.8(5) . . ?
O2 C22 C2 118.2(5) . . ?
N4 C22 C2 113.0(5) . . ?
C9 N3 C10 118.6(5) . . ?
C9 N3 Cu1 114.7(4) . . ?
C10 N3 Cu1 125.0(4) . . ?
C28 C23 C24 121.4(5) . . ?
C28 C23 N4 120.4(5) . . ?
C24 C23 N4 118.1(5) . . ?
C25 C24 C23 118.2(5) . . ?
C25 C24 C29 121.4(5) . . ?
C23 C24 C29 120.3(5) . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C28 120.6(6) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C23 C28 C27 118.1(5) . . ?
C23 C28 C32 122.6(5) . . ?
C27 C28 C32 119.3(5) . . ?
C30 C29 C31 110.0(5) . . ?
C30 C29 C24 113.9(5) . . ?
C31 C29 C24 109.7(5) . . ?
C30 C29 H29A 107.7 . . ?
C31 C29 H29A 107.7 . . ?
C24 C29 H29A 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C28 113.5(6) . . ?
C33 C32 C34 108.3(6) . . ?
C28 C32 C34 111.6(6) . . ?
C33 C32 H32A 107.7 . . ?
C28 C32 H32A 107.7 . . ?
C34 C32 H32A 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
N5 C35 Cu2 177.1(5) . . ?
C37 C36 C41 126.5(6) . . ?
C37 C36 N5 117.9(6) . . ?
C41 C36 N5 115.6(6) . . ?
C36 C37 C38 116.1(7) . . ?
C36 C37 C42 122.3(6) . . ?
C38 C37 C42 121.5(7) . . ?
C39 C38 C37 120.2(8) . . ?
C39 C38 H38A 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C40 C39 C38 121.4(7) . . ?
C40 C39 H39A 119.3 . . ?
C38 C39 H39A 119.3 . . ?
C39 C40 C41 121.9(8) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C36 C41 C40 113.8(7) . . ?
C36 C41 C43 123.6(6) . . ?
C40 C41 C43 122.6(8) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N6 C44 Cu1 177.9(5) . . ?
N6 C45 C46 118.6(5) . . ?
N6 C45 C50 118.1(5) . . ?
C46 C45 C50 123.2(5) . . ?
C47 C46 C45 116.2(6) . . ?
C47 C46 C51 122.4(5) . . ?
C45 C46 C51 121.4(5) . . ?
C48 C47 C46 121.5(6) . . ?
C48 C47 H47A 119.2 . . ?
C46 C47 H47A 119.2 . . ?
C47 C48 C49 121.5(5) . . ?
C47 C48 H48A 119.2 . . ?
C49 C48 H48A 119.2 . . ?
C48 C49 C50 120.4(5) . . ?
C48 C49 H49A 119.8 . . ?
C50 C49 H49A 119.8 . . ?
C49 C50 C45 117.2(5) . . ?
C49 C50 C52 122.2(5) . . ?
C45 C50 C52 120.6(5) . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C35' Cu1' N3' 143.5(2) . . ?
C35' Cu1' N1' 134.8(2) . . ?
N3' Cu1' N1' 80.94(17) . . ?
C35' Cu1' Cu2' 68.59(18) . . ?
N3' Cu1' Cu2' 141.13(13) . . ?
N1' Cu1' Cu2' 77.19(12) . . ?
C44' Cu2' N4' 141.7(2) . . ?
C44' Cu2' N2' 134.9(2) . . ?
N4' Cu2' N2' 81.34(18) . . ?
C44' Cu2' Cu1' 71.33(15) . . ?
N4' Cu2' Cu1' 141.47(13) . . ?
N2' Cu2' Cu1' 77.47(11) . . ?
C8' N1' C1' 118.7(4) . . ?
C8' N1' Cu1' 112.3(3) . . ?
C1' N1' Cu1' 128.0(4) . . ?
N2' C1' N1' 115.3(4) . . ?
N2' C1' C5' 123.2(4) . . ?
N1' C1' C5' 121.5(5) . . ?
C2' N2' C1' 118.4(5) . . ?
C2' N2' Cu2' 111.3(4) . . ?
C1' N2' Cu2' 128.2(3) . . ?
N2' C2' C3' 121.5(5) . . ?
N2' C2' C22' 115.4(5) . . ?
C3' C2' C22' 123.0(5) . . ?
C4' C3' C2' 120.6(5) . . ?
C4' C3' H3'A 119.7 . . ?
C2' C3' H3'A 119.7 . . ?
C3' C4' C5' 119.4(5) . . ?
C3' C4' H4'A 120.3 . . ?
C5' C4' H4'A 120.3 . . ?
C6' C5' C4' 126.1(5) . . ?
C6' C5' C1' 117.4(5) . . ?
C4' C5' C1' 116.4(5) . . ?
C7' C6' C5' 119.7(5) . . ?
C7' C6' H6'A 120.2 . . ?
C5' C6' H6'A 120.2 . . ?
C6' C7' C8' 119.6(6) . . ?
C6' C7' H7'A 120.2 . . ?
C8' C7' H7'A 120.2 . . ?
N1' C8' C7' 122.8(5) . . ?
N1' C8' C9' 115.8(4) . . ?
C7' C8' C9' 121.4(5) . . ?
O1' C9' N3' 128.8(5) . . ?
O1' C9' C8' 118.3(5) . . ?
N3' C9' C8' 112.9(4) . . ?
C9' N3' C10' 117.1(4) . . ?
C9' N3' Cu1' 115.8(3) . . ?
C10' N3' Cu1' 126.8(3) . . ?
C11' C10' C15' 121.4(5) . . ?
C11' C10' N3' 118.8(5) . . ?
C15' C10' N3' 119.7(5) . . ?
C12' C11' C10' 118.1(6) . . ?
C12' C11' C16' 120.4(6) . . ?
C10' C11' C16' 121.5(5) . . ?
C13' C12' C11' 121.0(7) . . ?
C13' C12' H12B 119.5 . . ?
C11' C12' H12B 119.5 . . ?
C14' C13' C12' 119.6(6) . . ?
C14' C13' H13B 120.2 . . ?
C12' C13' H13B 120.2 . . ?
C13' C14' C15' 122.3(7) . . ?
C13' C14' H14B 118.9 . . ?
C15' C14' H14B 118.9 . . ?
C10' C15' C14' 117.7(6) . . ?
C10' C15' C19' 122.2(5) . . ?
C14' C15' C19' 120.1(6) . . ?
C18' C16' C17' 109.4(9) . . ?
C18' C16' C11' 111.9(6) . . ?
C17' C16' C11' 114.5(7) . . ?
C18' C16' H16B 106.9 . . ?
C17' C16' H16B 106.9 . . ?
C11' C16' H16B 106.9 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C21' C19' C15' 113.2(7) . . ?
C21' C19' C20' 107.0(8) . . ?
C15' C19' C20' 113.4(7) . . ?
C21' C19' H19B 107.7 . . ?
C15' C19' H19B 107.7 . . ?
C20' C19' H19B 107.7 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O2' C22' N4' 130.1(6) . . ?
O2' C22' C2' 116.5(5) . . ?
N4' C22' C2' 113.4(5) . . ?
C22' N4' C23' 119.2(5) . . ?
C22' N4' Cu2' 115.1(4) . . ?
C23' N4' Cu2' 124.0(4) . . ?
C28' C23' C24' 120.9(5) . . ?
C28' C23' N4' 119.4(5) . . ?
C24' C23' N4' 119.6(5) . . ?
C25' C24' C23' 118.2(6) . . ?
C25' C24' C29' 121.5(6) . . ?
C23' C24' C29' 120.2(6) . . ?
C24' C25' C26' 122.2(6) . . ?
C24' C25' H25B 118.9 . . ?
C26' C25' H25B 118.9 . . ?
C27' C26' C25' 118.6(6) . . ?
C27' C26' H26B 120.7 . . ?
C25' C26' H26B 120.7 . . ?
C26' C27' C28' 121.3(5) . . ?
C26' C27' H27B 119.4 . . ?
C28' C27' H27B 119.4 . . ?
C27' C28' C23' 118.4(6) . . ?
C27' C28' C32' 120.8(5) . . ?
C23' C28' C32' 120.8(5) . . ?
C31' C29' C30' 110.0(7) . . ?
C31' C29' C24' 109.0(6) . . ?
C30' C29' C24' 112.2(7) . . ?
C31' C29' H29B 108.5 . . ?
C30' C29' H29B 108.5 . . ?
C24' C29' H29B 108.5 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33' C32' C34' 110.7(5) . . ?
C33' C32' C28' 112.4(5) . . ?
C34' C32' C28' 111.5(6) . . ?
C33' C32' H32B 107.3 . . ?
C34' C32' H32B 107.3 . . ?
C28' C32' H32B 107.3 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
N5' C35' Cu1' 174.3(5) . . ?
C35' N5' C36' 174.4(6) . . ?
C37' C36' N5' 116.3(9) . . ?
C37' C36' C41' 123.9(8) . . ?
N5' C36' C41' 119.8(7) . . ?
C36' C37' C38' 116.1(11) . . ?
C36' C37' C42' 119.4(8) . . ?
C38' C37' C42' 124.4(9) . . ?
C37' C38' C39' 120.2(10) . . ?
C37' C38' H38B 119.9 . . ?
C39' C38' H38B 119.9 . . ?
C40' C39' C38' 122.0(10) . . ?
C40' C39' H39B 119.0 . . ?
C38' C39' H39B 119.0 . . ?
C41' C40' C39' 117.9(12) . . ?
C41' C40' H40B 121.1 . . ?
C39' C40' H40B 121.1 . . ?
C40' C41' C36' 119.8(10) . . ?
C40' C41' C43' 117.4(9) . . ?
C36' C41' C43' 122.7(7) . . ?
C37' C42' H42D 109.5 . . ?
C37' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C37' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C41' C43' H43D 109.5 . . ?
C41' C43' H43E 109.5 . . ?
H43D C43' H43E 109.5 . . ?
C41' C43' H43F 109.5 . . ?
H43D C43' H43F 109.5 . . ?
H43E C43' H43F 109.5 . . ?
N6' C44' Cu2' 176.1(5) . . ?
C44' N6' C45' 175.8(5) . . ?
C46' C45' C50' 124.9(5) . . ?
C46' C45' N6' 118.7(5) . . ?
C50' C45' N6' 116.4(5) . . ?
C45' C46' C47' 116.3(5) . . ?
C45' C46' C51' 122.4(5) . . ?
C47' C46' C51' 121.3(5) . . ?
C46' C47' C48' 121.5(5) . . ?
C46' C47' H47B 119.2 . . ?
C48' C47' H47B 119.2 . . ?
C49' C48' C47' 120.3(5) . . ?
C49' C48' H48B 119.8 . . ?
C47' C48' H48B 119.8 . . ?
C48' C49' C50' 120.1(5) . . ?
C48' C49' H49B 119.9 . . ?
C50' C49' H49B 119.9 . . ?
C45' C50' C49' 116.7(5) . . ?
C45' C50' C52' 121.6(5) . . ?
C49' C50' C52' 121.7(5) . . ?
C46' C51' H51D 109.5 . . ?
C46' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C46' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C50' C52' H52D 109.5 . . ?
C50' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
C50' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O3S C2S C1S 111.2(8) . . ?
O3S C2S H2SA 109.4 . . ?
C1S C2S H2SA 109.4 . . ?
O3S C2S H2SB 109.4 . . ?
C1S C2S H2SB 109.4 . . ?
H2SA C2S H2SB 108.0 . . ?
C4S O3S C2S 115.1(7) . . ?
O3S C4S C5S 114.3(9) . . ?
O3S C4S H4SA 108.7 . . ?
C5S C4S H4SA 108.7 . . ?
O3S C4S H4SB 108.7 . . ?
C5S C4S H4SB 108.7 . . ?
H4SA C4S H4SB 107.6 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C7S C6S H6SA 109.5 . . ?
C7S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C7S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
O8S C7S C6S 108.7(6) . . ?
O8S C7S H7SA 110.0 . . ?
C6S C7S H7SA 110.0 . . ?
O8S C7S H7SB 110.0 . . ?
C6S C7S H7SB 110.0 . . ?
H7SA C7S H7SB 108.3 . . ?
C9S O8S C7S 113.0(6) . . ?
O8S C9S C10S 110.8(7) . . ?
O8S C9S H9SA 109.5 . . ?
C10S C9S H9SA 109.5 . . ?
O8S C9S H9SB 109.5 . . ?
C10S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 108.1 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C12S C11S C13S 119.0(10) . 2_676 ?
C12S C11S H11A 120.5 . . ?
C13S C11S H11A 120.5 2_676 . ?
C13S C12S C11S 116.5(9) . . ?
C13S C12S H12C 121.8 . . ?
C11S C12S H12C 121.8 . . ?
C12S C13S C11S 123.8(12) . 2_676 ?
C12S C13S H13C 118.1 . . ?
C11S C13S H13C 118.1 2_676 . ?
C15S C14S H14C 109.5 . . ?
C15S C14S H14D 109.5 . . ?
H14C C14S H14D 109.5 . . ?
C15S C14S H14E 109.5 . . ?
H14C C14S H14E 109.5 . . ?
H14D C14S H14E 109.5 . . ?
O16S C15S C14S 103(2) . . ?
O16S C15S H15A 111.1 . . ?
C14S C15S H15A 111.1 . . ?
O16S C15S H15B 111.1 . . ?
C14S C15S H15B 111.1 . . ?
H15A C15S H15B 109.0 . . ?
C17S O16S C15S 136(3) . . ?
O16S C17S C18S 106(2) . . ?
O16S C17S H17G 110.5 . . ?
C18S C17S H17G 110.5 . . ?
O16S C17S H17H 110.5 . . ?
C18S C17S H17H 110.5 . . ?
H17G C17S H17H 108.7 . . ?
C17S C18S H18G 109.5 . . ?
C17S C18S H18H 109.5 . . ?
H18G C18S H18H 109.5 . . ?
C17S C18S H18I 109.5 . . ?
H18G C18S H18I 109.5 . . ?
H18H C18S H18I 109.5 . . ?

_refine_diff_density_max         1.866
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_LS260b_a
_database_code_depnum_ccdc_archive 'CCDC 2414945'
loop_
_audit_author_name
_audit_author_address
'Simon Teat'
;Lawrence Berkeley National Lab
United States of America
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H74 Cl Cu2 N5 O2'
_chemical_formula_weight         939.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0065 0.0035
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0115 0.0064
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cl Cl 0.1549 0.1679
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.3203 1.3289
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8395(12)
_cell_length_b                   28.680(2)
_cell_length_c                   20.3614(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.644(3)
_cell_angle_gamma                90
_cell_volume                     9833.2(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9683
_cell_measurement_theta_min      2.4134
_cell_measurement_theta_max      26.0428

_exptl_crystal_description       Block
_exptl_crystal_colour            'greenish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             4000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.028
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source beamline 12.2.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            130939
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         26.184
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18228
_reflns_number_gt                14220
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.40a'
_computing_data_reduction        'Bruker SAINT v8.40a'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 All non-hydrogen atoms were refined anisotropically, except
 those with partial occupancy. Hydrogen atoms were found in the
 difference map constrained and refined with a riding model.
 Displacement parameter restraints were used to model the disorder. 

 Refined as a 2-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)+(0.0879P)²+24.9139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18228
_refine_ls_number_parameters     1100
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1706
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.089
_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
Cu2 Cu 0.68527(4) 0.38953(2) 0.80513(3) 0.03285(17) Uani 1 1 d . . . . .
Cu1 Cu 0.62017(4) 0.31064(2) 0.88567(3) 0.03446(17) Uani 1 1 d . . . . .
Cl1 Cl 0.73154(8) 0.34854(5) 0.88734(6) 0.0342(3) Uani 1 1 d . . . . .
O1 O 0.4380(3) 0.22032(14) 0.8794(2) 0.0455(10) Uani 1 1 d . . . . .
N1 N 0.5257(3) 0.32185(15) 0.8154(2) 0.0317(10) Uani 1 1 d . . . . .
C1 C 0.5131(3) 0.35514(18) 0.7684(3) 0.0309(12) Uani 1 1 d . . . . .
O2 O 0.6190(3) 0.49095(14) 0.6797(2) 0.0514(11) Uani 1 1 d . . . . .
N2 N 0.5706(3) 0.38771(14) 0.7640(2) 0.0292(10) Uani 1 1 d . . . . .
C2 C 0.5603(3) 0.42172(19) 0.7207(3) 0.0327(12) Uani 1 1 d . . . . .
N3 N 0.5497(3) 0.26098(16) 0.9124(2) 0.0365(11) Uani 1 1 d . . . . .
C3 C 0.4921(4) 0.4264(2) 0.6809(3) 0.0392(13) Uani 1 1 d . . . . .
H3A H 0.485984 0.452500 0.652480 0.047 Uiso 1 1 calc R U . . .
N4 N 0.6961(3) 0.44008(15) 0.7420(2) 0.0331(10) Uani 1 1 d . . . . .
C4 C 0.4349(4) 0.3930(2) 0.6838(3) 0.0377(13) Uani 1 1 d . . . . .
H4A H 0.388719 0.395146 0.656734 0.045 Uiso 1 1 calc R U . . .
C5 C 0.4447(3) 0.35535(19) 0.7273(3) 0.0351(12) Uani 1 1 d . . . . .
C6 C 0.3920(4) 0.3173(2) 0.7322(3) 0.0437(14) Uani 1 1 d . . . . .
H6A H 0.346614 0.315204 0.704305 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4074(4) 0.2838(2) 0.7776(3) 0.0416(14) Uani 1 1 d . . . . .
H7A H 0.373139 0.257682 0.781050 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4742(3) 0.28770(19) 0.8195(3) 0.0350(12) Uani 1 1 d . . . . .
C9 C 0.4877(3) 0.25279(19) 0.8743(3) 0.0373(13) Uani 1 1 d . . . . .
C10 C 0.5599(4) 0.2320(2) 0.9692(3) 0.0437(15) Uani 1 1 d . . . . .
C11 C 0.5074(4) 0.2369(2) 1.0217(3) 0.0500(17) Uani 1 1 d . . . . .
C12 C 0.5181(5) 0.2077(3) 1.0755(3) 0.0596(19) Uani 1 1 d . . . . .
H12A H 0.481778 0.209493 1.110813 0.072 Uiso 1 1 calc R U . . .
C13 C 0.5785(5) 0.1770(3) 1.0791(3) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.583629 0.157479 1.116655 0.076 Uiso 1 1 calc R U . . .
C14 C 0.6323(5) 0.1733(2) 1.0300(3) 0.0565(18) Uani 1 1 d . . . . .
H14A H 0.675427 0.152048 1.033598 0.068 Uiso 1 1 calc R U . . .
C15 C 0.6233(4) 0.2015(2) 0.9735(3) 0.0483(15) Uani 1 1 d . . . . .
C16 C 0.4420(4) 0.2722(3) 1.0208(3) 0.0584(19) Uani 1 1 d . . . . .
H16A H 0.444977 0.289162 0.977960 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3604(5) 0.2502(3) 1.0240(5) 0.085(3) Uani 1 1 d . . . . .
H17A H 0.319849 0.274695 1.023243 0.127 Uiso 1 1 calc R U . . .
H17B H 0.352592 0.229542 0.986143 0.127 Uiso 1 1 calc R U . . .
H17C H 0.356109 0.232141 1.064633 0.127 Uiso 1 1 calc R U . . .
C18 C 0.4537(5) 0.3085(3) 1.0753(4) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.410188 0.331124 1.073569 0.107 Uiso 1 1 calc R U . . .
H18B H 0.454152 0.292828 1.118088 0.107 Uiso 1 1 calc R U . . .
H18C H 0.504361 0.324631 1.069092 0.107 Uiso 1 1 calc R U . . .
C19 C 0.6787(4) 0.1965(2) 0.9160(3) 0.0500(16) Uani 1 1 d . . . . .
H19A H 0.689158 0.228539 0.898875 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7590(5) 0.1750(3) 0.9343(4) 0.0612(19) Uani 1 1 d . . . . .
H20A H 0.783720 0.193159 0.969890 0.092 Uiso 1 1 calc R U . . .
H20B H 0.751299 0.142796 0.948944 0.092 Uiso 1 1 calc R U . . .
H20C H 0.793584 0.175356 0.895941 0.092 Uiso 1 1 calc R U . . .
C21 C 0.6394(4) 0.1695(2) 0.8617(3) 0.0524(17) Uani 1 1 d . . . . .
H21A H 0.676066 0.166524 0.824913 0.079 Uiso 1 1 calc R U . . .
H21B H 0.625248 0.138362 0.877710 0.079 Uiso 1 1 calc R U . . .
H21C H 0.591330 0.185836 0.847082 0.079 Uiso 1 1 calc R U . . .
C22 C 0.6302(4) 0.45508(18) 0.7128(3) 0.0362(13) Uani 1 1 d . . . . .
C23 C 0.7679(4) 0.46554(18) 0.7318(3) 0.0344(12) Uani 1 1 d . . . . .
C24 C 0.7953(4) 0.4968(2) 0.7799(3) 0.0425(14) Uani 1 1 d . . . . .
C25 C 0.8669(4) 0.5187(2) 0.7708(3) 0.0460(15) Uani 1 1 d . . . . .
H25A H 0.885278 0.540559 0.802589 0.055 Uiso 1 1 calc R U . . .
C26 C 0.9127(4) 0.5098(2) 0.7165(3) 0.0461(15) Uani 1 1 d . . . . .
H26A H 0.962235 0.525188 0.711126 0.055 Uiso 1 1 calc R U . . .
C27 C 0.8858(4) 0.4784(2) 0.6703(3) 0.0444(14) Uani 1 1 d . . . . .
H27A H 0.917640 0.472209 0.633055 0.053 Uiso 1 1 calc R U . . .
C28 C 0.8135(4) 0.45557(19) 0.6763(3) 0.0356(12) Uani 1 1 d . . . . .
C29 C 0.7464(5) 0.5048(3) 0.8411(4) 0.065(2) Uani 1 1 d . . . . .
H29C H 0.725054 0.472884 0.850107 0.078 Uiso 0.5 1 calc R U P A 2
H29B H 0.690623 0.495880 0.829367 0.078 Uiso 0.5 1 calc R U P B 1
C30 C 0.7449(9) 0.5622(4) 0.8586(6) 0.046(3) Uani 0.5 1 d . . P C 1
H30A H 0.730893 0.579804 0.818890 0.069 Uiso 0.5 1 calc R U P C 1
H30B H 0.705384 0.568197 0.892579 0.069 Uiso 0.5 1 calc R U P C 1
H30C H 0.797416 0.571966 0.874546 0.069 Uiso 0.5 1 calc R U P C 1
C31 C 0.7657(11) 0.4804(5) 0.8959(7) 0.060(4) Uani 0.5 1 d . . P C 1
H31D H 0.729571 0.488978 0.931308 0.090 Uiso 0.5 1 calc R U P C 1
H31E H 0.761098 0.446981 0.886900 0.090 Uiso 0.5 1 calc R U P C 1
H31F H 0.820424 0.487762 0.909145 0.090 Uiso 0.5 1 calc R U P C 1
C30A C 0.6796(9) 0.5306(5) 0.8366(7) 0.056(4) Uani 0.5 1 d . . P C 2
H30D H 0.654846 0.532540 0.879811 0.084 Uiso 0.5 1 calc R U P C 2
H30E H 0.692872 0.561980 0.821267 0.084 Uiso 0.5 1 calc R U P C 2
H30F H 0.642575 0.515922 0.805356 0.084 Uiso 0.5 1 calc R U P C 2
C31A C 0.8042(11) 0.5130(6) 0.9021(7) 0.067(4) Uani 0.5 1 d . . P C 2
H31A H 0.849922 0.492055 0.898973 0.100 Uiso 0.5 1 calc R U P C 2
H31B H 0.822613 0.545449 0.902039 0.100 Uiso 0.5 1 calc R U P C 2
H31C H 0.775700 0.506731 0.942809 0.100 Uiso 0.5 1 calc R U P C 2
C32 C 0.7840(4) 0.4218(2) 0.6244(3) 0.0381(13) Uani 1 1 d . . . . .
H32A H 0.744165 0.400979 0.645435 0.046 Uiso 1 1 calc R U . . .
C33 C 0.8502(4) 0.3910(3) 0.5983(4) 0.0599(19) Uani 1 1 d . . . . .
H33A H 0.876546 0.375013 0.635076 0.090 Uiso 1 1 calc R U . . .
H33B H 0.827693 0.367923 0.567947 0.090 Uiso 1 1 calc R U . . .
H33C H 0.888939 0.410325 0.575204 0.090 Uiso 1 1 calc R U . . .
C34 C 0.7427(5) 0.4468(3) 0.5690(4) 0.068(2) Uani 1 1 d . . . . .
H34A H 0.724348 0.424067 0.536307 0.102 Uiso 1 1 calc R U . . .
H34B H 0.697041 0.463991 0.586104 0.102 Uiso 1 1 calc R U . . .
H34C H 0.779643 0.468678 0.548563 0.102 Uiso 1 1 calc R U . . .
Cu1' Cu 0.11266(4) 0.30728(2) 0.62144(3) 0.03587(17) Uani 1 1 d . . . . .
Cl1' Cl 0.22728(8) 0.34165(4) 0.61632(6) 0.0340(3) Uani 1 1 d . . . . .
O1' O -0.0723(2) 0.21806(13) 0.6230(2) 0.0414(9) Uani 1 1 d . . . . .
N1' N 0.0178(3) 0.32082(15) 0.6846(2) 0.0316(10) Uani 1 1 d . . . . .
C1' C 0.0067(3) 0.35524(18) 0.7291(3) 0.0324(12) Uani 1 1 d . . . . .
Cu2' Cu 0.18159(4) 0.38590(2) 0.69462(3) 0.03388(17) Uani 1 1 d . . . . .
O2' O 0.1241(3) 0.48853(14) 0.8206(2) 0.0497(11) Uani 1 1 d . . . . .
N2' N 0.0672(3) 0.38635(15) 0.7350(2) 0.0299(10) Uani 1 1 d . . . . .
C2' C 0.0613(3) 0.42092(18) 0.7779(3) 0.0318(12) Uani 1 1 d . . . . .
N3' N 0.0434(3) 0.25571(17) 0.5950(2) 0.0384(11) Uani 1 1 d . . . . .
C3' C -0.0070(4) 0.42705(19) 0.8163(3) 0.0367(13) Uani 1 1 d . . . . .
H3'A H -0.010841 0.452808 0.845464 0.044 Uiso 1 1 calc R U . . .
N4' N 0.1953(3) 0.43874(15) 0.7545(2) 0.0331(10) Uani 1 1 d . . . . .
C4' C -0.0672(4) 0.3958(2) 0.8113(3) 0.0397(13) Uani 1 1 d . . . . .
H4'A H -0.113052 0.399343 0.837535 0.048 Uiso 1 1 calc R U . . .
C5' C -0.0620(3) 0.3580(2) 0.7673(3) 0.0362(13) Uani 1 1 d . . . . .
C6' C -0.1188(4) 0.3225(2) 0.7592(3) 0.0466(15) Uani 1 1 d . . . . .
H6'A H -0.165726 0.322878 0.784630 0.056 Uiso 1 1 calc R U . . .
C7' C -0.1067(4) 0.2876(2) 0.7148(3) 0.0451(15) Uani 1 1 d . . . . .
H7'A H -0.144600 0.263288 0.709363 0.054 Uiso 1 1 calc R U . . .
C8' C -0.0374(3) 0.28824(19) 0.6774(3) 0.0358(13) Uani 1 1 d . . . . .
C9' C -0.0228(3) 0.25007(19) 0.6275(3) 0.0349(12) Uani 1 1 d . . . . .
C10' C 0.0663(4) 0.2209(2) 0.5480(3) 0.0424(14) Uani 1 1 d . . . . .
C11' C 0.0300(4) 0.2178(2) 0.4866(3) 0.0438(14) Uani 1 1 d . . . . .
C12' C 0.0597(5) 0.1851(2) 0.4420(3) 0.0538(17) Uani 1 1 d . . . . .
H12B H 0.034852 0.181000 0.400276 0.065 Uiso 1 1 calc R U . . .
C13' C 0.1252(5) 0.1589(2) 0.4591(4) 0.062(2) Uani 1 1 d . . . . .
H13B H 0.146806 0.138266 0.427475 0.075 Uiso 1 1 calc R U . . .
C14' C 0.1599(5) 0.1613(3) 0.5189(4) 0.0601(19) Uani 1 1 d . . . . .
H14B H 0.203993 0.141801 0.528967 0.072 Uiso 1 1 calc R U . . .
C15' C 0.1319(4) 0.1922(2) 0.5662(3) 0.0498(16) Uani 1 1 d . . . . .
C16' C -0.0380(4) 0.2492(2) 0.4685(3) 0.0486(15) Uani 1 1 d . U . . .
H16C H -0.056157 0.263899 0.510216 0.058 Uiso 0.5 1 calc R U P D 2
H16B H -0.074932 0.250900 0.506533 0.058 Uiso 0.5 1 calc R U P E 1
C17' C -0.0850(8) 0.2320(4) 0.4077(6) 0.045(3) Uiso 0.5 1 d . U P F 1
H17D H -0.128550 0.253718 0.398139 0.067 Uiso 0.5 1 calc R U P F 1
H17E H -0.049565 0.230469 0.369918 0.067 Uiso 0.5 1 calc R U P F 1
H17F H -0.106718 0.200956 0.416454 0.067 Uiso 0.5 1 calc R U P F 1
C18' C -0.0042(7) 0.2985(4) 0.4554(6) 0.034(2) Uiso 0.5 1 d . U P F 1
H18D H -0.047721 0.319654 0.443508 0.051 Uiso 0.5 1 calc R U P F 1
H18E H 0.022687 0.309992 0.495172 0.051 Uiso 0.5 1 calc R U P F 1
H18F H 0.033769 0.297015 0.419385 0.051 Uiso 0.5 1 calc R U P F 1
C17" C -0.1087(12) 0.2214(7) 0.4411(11) 0.089(5) Uiso 0.5 1 d . U P F 2
H17G H -0.152051 0.242822 0.429810 0.134 Uiso 0.5 1 calc R U P F 2
H17H H -0.092452 0.204402 0.401735 0.134 Uiso 0.5 1 calc R U P F 2
H17I H -0.126782 0.199179 0.474336 0.134 Uiso 0.5 1 calc R U P F 2
C18" C -0.0182(15) 0.2893(9) 0.4212(13) 0.111(6) Uiso 0.5 1 d . U P F 2
H18G H -0.066229 0.307683 0.412465 0.166 Uiso 0.5 1 calc R U P F 2
H18H H 0.022560 0.309260 0.441237 0.166 Uiso 0.5 1 calc R U P F 2
H18I H 0.001511 0.276419 0.379930 0.166 Uiso 0.5 1 calc R U P F 2
C19' C 0.1646(5) 0.1924(3) 0.6350(4) 0.068(2) Uani 1 1 d . U . . .
H19C H 0.168188 0.225321 0.650870 0.081 Uiso 0.5 1 calc R U P G 2
H19B H 0.142976 0.221190 0.655881 0.081 Uiso 0.5 1 calc R U P H 1
C20' C 0.2508(8) 0.1943(5) 0.6461(7) 0.047(3) Uiso 0.5 1 d . U P I 1
H20D H 0.262144 0.194181 0.693373 0.071 Uiso 0.5 1 calc R U P I 1
H20E H 0.275728 0.167143 0.625670 0.071 Uiso 0.5 1 calc R U P I 1
H20F H 0.271947 0.222894 0.626562 0.071 Uiso 0.5 1 calc R U P I 1
C21' C 0.1263(17) 0.1503(9) 0.6732(14) 0.117(7) Uiso 0.5 1 d . U P I 1
H21D H 0.068824 0.149913 0.664933 0.176 Uiso 0.5 1 calc R U P I 1
H21E H 0.149575 0.120988 0.658070 0.176 Uiso 0.5 1 calc R U P I 1
H21F H 0.136539 0.153977 0.720414 0.176 Uiso 0.5 1 calc R U P I 1
C20" C 0.2490(11) 0.1702(7) 0.6371(9) 0.075(4) Uiso 0.5 1 d . U P I 2
H20G H 0.284400 0.187865 0.608384 0.113 Uiso 0.5 1 calc R U P I 2
H20H H 0.269891 0.171049 0.682225 0.113 Uiso 0.5 1 calc R U P I 2
H20I H 0.245959 0.137815 0.622050 0.113 Uiso 0.5 1 calc R U P I 2
C21" C 0.1118(7) 0.1666(4) 0.6773(6) 0.033(2) Uiso 0.5 1 d . U P I 2
H21G H 0.133161 0.166681 0.722286 0.049 Uiso 0.5 1 calc R U P I 2
H21H H 0.059251 0.181220 0.676631 0.049 Uiso 0.5 1 calc R U P I 2
H21I H 0.107366 0.134368 0.661624 0.049 Uiso 0.5 1 calc R U P I 2
C22' C 0.1318(4) 0.45328(18) 0.7854(3) 0.0345(12) Uani 1 1 d . . . . .
C23' C 0.2679(4) 0.46305(18) 0.7658(3) 0.0352(13) Uani 1 1 d . . . . .
C24' C 0.2952(4) 0.49568(19) 0.7194(3) 0.0388(14) Uani 1 1 d . . . . .
C25' C 0.3681(4) 0.5164(2) 0.7297(3) 0.0439(15) Uani 1 1 d . . . . .
H25B H 0.386806 0.538530 0.698701 0.053 Uiso 1 1 calc R U . . .
C26' C 0.4142(4) 0.5059(2) 0.7836(3) 0.0453(15) Uani 1 1 d . . . . .
H26B H 0.464393 0.520548 0.789424 0.054 Uiso 1 1 calc R U . . .
C27' C 0.3881(4) 0.4742(2) 0.8292(3) 0.0424(14) Uani 1 1 d . . . . .
H27B H 0.420690 0.466958 0.866192 0.051 Uiso 1 1 calc R U . . .
C28' C 0.3143(4) 0.45272(19) 0.8218(3) 0.0371(13) Uani 1 1 d . . . . .
C29' C 0.2445(4) 0.5063(2) 0.6587(3) 0.0470(16) Uani 1 1 d . . . . .
H29A H 0.187549 0.500603 0.669470 0.056 Uiso 1 1 calc R U . . .
C30' C 0.2668(5) 0.4752(2) 0.6022(3) 0.0592(19) Uani 1 1 d . . . . .
H30G H 0.233488 0.482638 0.563814 0.089 Uiso 1 1 calc R U . . .
H30H H 0.322752 0.480109 0.591390 0.089 Uiso 1 1 calc R U . . .
H30I H 0.258669 0.442505 0.614528 0.089 Uiso 1 1 calc R U . . .
C31' C 0.2532(5) 0.5570(2) 0.6346(4) 0.063(2) Uani 1 1 d . . . . .
H31G H 0.239182 0.578459 0.670062 0.094 Uiso 1 1 calc R U . . .
H31H H 0.308240 0.562570 0.621561 0.094 Uiso 1 1 calc R U . . .
H31I H 0.217704 0.562175 0.596816 0.094 Uiso 1 1 calc R U . . .
C32' C 0.2856(4) 0.4191(2) 0.8739(3) 0.0389(13) Uani 1 1 d . . . . .
H32B H 0.235314 0.404655 0.857172 0.047 Uiso 1 1 calc R U . . .
C33' C 0.2663(7) 0.4448(3) 0.9350(4) 0.085(3) Uani 1 1 d . . . . .
H33D H 0.229092 0.470070 0.924722 0.127 Uiso 1 1 calc R U . . .
H33E H 0.242059 0.423356 0.966471 0.127 Uiso 1 1 calc R U . . .
H33F H 0.315097 0.457857 0.954207 0.127 Uiso 1 1 calc R U . . .
C34' C 0.3429(6) 0.3801(3) 0.8890(5) 0.079(3) Uani 1 1 d . . . . .
H34D H 0.355211 0.363378 0.848364 0.119 Uiso 1 1 calc R U . . .
H34E H 0.391830 0.392997 0.908032 0.119 Uiso 1 1 calc R U . . .
H34F H 0.318792 0.358496 0.920296 0.119 Uiso 1 1 calc R U . . .
N5' N 0.7802(3) 0.38420(15) 1.1160(2) 0.0335(10) Uani 1 1 d . . . . .
C35' C 0.7067(3) 0.41321(19) 1.1035(3) 0.0361(13) Uani 1 1 d . . . . .
H35C H 0.722291 0.446497 1.104067 0.043 Uiso 1 1 calc R U . . .
H35D H 0.669776 0.408232 1.140301 0.043 Uiso 1 1 calc R U . . .
C36' C 0.6624(4) 0.4037(2) 1.0400(3) 0.0474(15) Uani 1 1 d . . . . .
H36A H 0.644292 0.370852 1.039168 0.057 Uiso 1 1 calc R U . . .
H36B H 0.698220 0.408581 1.002428 0.057 Uiso 1 1 calc R U . . .
C37' C 0.5911(4) 0.4360(2) 1.0336(4) 0.0539(17) Uani 1 1 d . . . . .
H37E H 0.554094 0.429801 1.070057 0.065 Uiso 1 1 calc R U . . .
H37F H 0.609134 0.468727 1.037271 0.065 Uiso 1 1 calc R U . . .
C38' C 0.5479(6) 0.4291(3) 0.9685(5) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.502358 0.450395 0.965955 0.133 Uiso 1 1 calc R U . . .
H38B H 0.584140 0.435759 0.932388 0.133 Uiso 1 1 calc R U . . .
H38C H 0.529142 0.396863 0.965149 0.133 Uiso 1 1 calc R U . . .
C39' C 0.8407(4) 0.3902(2) 1.0620(3) 0.0393(14) Uani 1 1 d . . . . .
H39C H 0.888761 0.372022 1.073834 0.047 Uiso 1 1 calc R U . . .
H39D H 0.818535 0.376883 1.020916 0.047 Uiso 1 1 calc R U . . .
C40' C 0.8652(4) 0.4399(2) 1.0489(3) 0.0450(15) Uani 1 1 d . . . . .
H40C H 0.877132 0.455861 1.091025 0.054 Uiso 1 1 calc R U . . .
H40D H 0.821126 0.456765 1.026814 0.054 Uiso 1 1 calc R U . . .
C41' C 0.9387(5) 0.4407(2) 1.0055(3) 0.0550(18) Uani 1 1 d . . . . .
H41C H 0.930639 0.418638 0.968562 0.066 Uiso 1 1 calc R U . . .
H41D H 0.944791 0.472295 0.986653 0.066 Uiso 1 1 calc R U . . .
C42' C 1.0139(5) 0.4278(3) 1.0421(5) 0.074(2) Uani 1 1 d . . . . .
H42D H 1.058882 0.428846 1.011962 0.111 Uiso 1 1 calc R U . . .
H42E H 1.022968 0.449901 1.078079 0.111 Uiso 1 1 calc R U . . .
H42F H 1.008810 0.396219 1.059980 0.111 Uiso 1 1 calc R U . . .
C43' C 0.8147(4) 0.40027(19) 1.1818(3) 0.0368(13) Uani 1 1 d . . . . .
H43C H 0.821821 0.434502 1.179801 0.044 Uiso 1 1 calc R U . . .
H43D H 0.774938 0.393863 1.216076 0.044 Uiso 1 1 calc R U . . .
C44' C 0.8930(4) 0.3789(2) 1.2040(3) 0.0484(16) Uani 1 1 d . . . . .
H44C H 0.890880 0.344716 1.197416 0.058 Uiso 1 1 calc R U . . .
H44D H 0.936335 0.391370 1.176591 0.058 Uiso 1 1 calc R U . . .
C45' C 0.9110(5) 0.3891(3) 1.2747(4) 0.0570(18) Uani 1 1 d . . . . .
H45C H 0.868668 0.375081 1.301727 0.068 Uiso 1 1 calc R U . . .
H45D H 0.909082 0.423241 1.281301 0.068 Uiso 1 1 calc R U . . .
C46' C 0.9899(5) 0.3714(3) 1.2992(4) 0.065(2) Uani 1 1 d . . . . .
H46D H 0.996698 0.379554 1.345709 0.098 Uiso 1 1 calc R U . . .
H46E H 0.992064 0.337443 1.294243 0.098 Uiso 1 1 calc R U . . .
H46F H 1.032563 0.385704 1.273774 0.098 Uiso 1 1 calc R U . . .
C47' C 0.7615(4) 0.33271(18) 1.1164(3) 0.0355(12) Uani 1 1 d . . . . .
H47C H 0.732578 0.325089 1.075197 0.043 Uiso 1 1 calc R U . . .
H47D H 0.812314 0.315352 1.115941 0.043 Uiso 1 1 calc R U . . .
C48' C 0.7133(4) 0.3151(2) 1.1731(3) 0.0464(15) Uani 1 1 d . . . . .
H48C H 0.665173 0.334483 1.178115 0.056 Uiso 1 1 calc R U . . .
H48D H 0.745015 0.317128 1.214258 0.056 Uiso 1 1 calc R U . . .
C49' C 0.6898(4) 0.2647(2) 1.1602(3) 0.0493(16) Uani 1 1 d . . . . .
H49C H 0.651083 0.263654 1.123278 0.059 Uiso 1 1 calc R U . . .
H49D H 0.737337 0.246838 1.147053 0.059 Uiso 1 1 calc R U . . .
C50' C 0.6535(5) 0.2417(3) 1.2197(4) 0.070(2) Uani 1 1 d . . . . .
H50D H 0.639351 0.209445 1.208999 0.105 Uiso 1 1 calc R U . . .
H50E H 0.691977 0.242037 1.256134 0.105 Uiso 1 1 calc R U . . .
H50F H 0.605719 0.258854 1.232357 0.105 Uiso 1 1 calc R U . . .
N5 N 0.2860(3) 0.11898(15) 0.8895(2) 0.0346(10) Uani 1 1 d . . . . .
C35 C 0.3189(4) 0.1047(2) 0.8230(3) 0.0410(14) Uani 1 1 d . . . . .
H35A H 0.322698 0.070238 0.821698 0.049 Uiso 1 1 calc R U . . .
H35B H 0.280554 0.114303 0.788409 0.049 Uiso 1 1 calc R U . . .
C36 C 0.3997(5) 0.1249(2) 0.8068(4) 0.061(2) Uani 1 1 d . . . . .
H36E H 0.389296 0.148089 0.771696 0.074 Uiso 0.2 1 calc R U P J 2
H36F H 0.415837 0.143006 0.846069 0.074 Uiso 0.2 1 calc R U P J 2
H36C H 0.397303 0.159270 0.810569 0.074 Uiso 0.8 1 calc R U P K 1
H36D H 0.439306 0.113418 0.839189 0.074 Uiso 0.8 1 calc R U P K 1
C37 C 0.4263(5) 0.1122(3) 0.7391(4) 0.0431(18) Uani 0.8 1 d . . P L 1
H37A H 0.424800 0.077889 0.733932 0.052 Uiso 0.8 1 calc R U P L 1
H37B H 0.389189 0.125898 0.706284 0.052 Uiso 0.8 1 calc R U P L 1
C37A C 0.4532(16) 0.1063(9) 0.7916(14) 0.033(6) Uiso 0.2 1 d . . P L 2
H37C H 0.437462 0.074161 0.779596 0.039 Uiso 0.2 1 calc R U P L 2
H37D H 0.488999 0.104049 0.830374 0.039 Uiso 0.2 1 calc R U P L 2
C38 C 0.5084(4) 0.1293(3) 0.7263(4) 0.0602(19) Uani 1 1 d . . . . .
H38G H 0.554369 0.109286 0.718178 0.090 Uiso 0.2 1 calc R U P L 2
H38H H 0.474898 0.130747 0.686709 0.090 Uiso 0.2 1 calc R U P L 2
H38I H 0.526682 0.160778 0.737730 0.090 Uiso 0.2 1 calc R U P L 2
H38D H 0.523953 0.120499 0.681796 0.090 Uiso 0.8 1 calc R U P L 1
H38E H 0.509777 0.163360 0.730604 0.090 Uiso 0.8 1 calc R U P L 1
H38F H 0.545363 0.115386 0.758232 0.090 Uiso 0.8 1 calc R U P L 1
C39 C 0.3480(4) 0.1109(2) 0.9436(3) 0.0398(14) Uani 1 1 d . . . . .
H39A H 0.395454 0.129893 0.933722 0.048 Uiso 1 1 calc R U . . .
H39B H 0.326255 0.122226 0.985621 0.048 Uiso 1 1 calc R U . . .
C40 C 0.3735(4) 0.0609(2) 0.9523(3) 0.0419(14) Uani 1 1 d . . . . .
H40A H 0.388619 0.047576 0.909367 0.050 Uiso 1 1 calc R U . . .
H40B H 0.328934 0.042305 0.969790 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4445(4) 0.0589(3) 1.0002(3) 0.0509(16) Uani 1 1 d . . . . .
H41A H 0.433629 0.079316 1.038205 0.061 Uiso 1 1 calc R U . . .
H41B H 0.450207 0.026595 1.016803 0.061 Uiso 1 1 calc R U . . .
C42 C 0.5219(4) 0.0737(3) 0.9697(4) 0.066(2) Uani 1 1 d . . . . .
H42A H 0.564695 0.071645 1.002531 0.099 Uiso 1 1 calc R U . . .
H42B H 0.533854 0.053147 0.932617 0.099 Uiso 1 1 calc R U . . .
H42C H 0.517262 0.105911 0.954037 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2117(4) 0.09025(19) 0.8984(3) 0.0375(13) Uani 1 1 d . . . . .
H43A H 0.226387 0.056835 0.897351 0.045 Uiso 1 1 calc R U . . .
H43B H 0.175502 0.096159 0.860648 0.045 Uiso 1 1 calc R U . . .
C44 C 0.1671(4) 0.0997(2) 0.9611(3) 0.0469(15) Uani 1 1 d . . . . .
H44A H 0.203958 0.097328 0.999212 0.056 Uiso 1 1 calc R U . . .
H44B H 0.145083 0.131685 0.960052 0.056 Uiso 1 1 calc R U . . .
C45 C 0.1009(4) 0.0650(2) 0.9684(4) 0.0515(16) Uani 1 1 d . . . . .
H45A H 0.123443 0.033141 0.968440 0.062 Uiso 1 1 calc R U . . .
H45B H 0.064467 0.067651 0.930036 0.062 Uiso 1 1 calc R U . . .
C46 C 0.0541(5) 0.0722(3) 1.0307(5) 0.081(3) Uani 1 1 d . . . . .
H46A H 0.011823 0.048778 1.033056 0.121 Uiso 1 1 calc R U . . .
H46B H 0.089628 0.068920 1.068885 0.121 Uiso 1 1 calc R U . . .
H46C H 0.030638 0.103437 1.030472 0.121 Uiso 1 1 calc R U . . .
C47 C 0.2694(4) 0.17083(18) 0.8931(3) 0.0376(13) Uani 1 1 d . . . . .
H47A H 0.247489 0.177646 0.936969 0.045 Uiso 1 1 calc R U . . .
H47B H 0.320769 0.187457 0.890070 0.045 Uiso 1 1 calc R U . . .
C48 C 0.2137(4) 0.1912(2) 0.8422(3) 0.0450(15) Uani 1 1 d . . . . .
H48A H 0.161619 0.175291 0.844209 0.054 Uiso 1 1 calc R U . . .
H48B H 0.235645 0.186440 0.797826 0.054 Uiso 1 1 calc R U . . .
C49 C 0.2034(4) 0.2431(2) 0.8554(3) 0.0504(16) Uani 1 1 d . . . . .
H49A H 0.256297 0.257823 0.859757 0.060 Uiso 1 1 calc R U . . .
H49B H 0.175300 0.247306 0.897417 0.060 Uiso 1 1 calc R U . . .
C50 C 0.1564(6) 0.2673(2) 0.8003(4) 0.071(2) Uani 1 1 d . . . . .
H50A H 0.151000 0.300531 0.810599 0.107 Uiso 1 1 calc R U . . .
H50B H 0.184483 0.263706 0.758756 0.107 Uiso 1 1 calc R U . . .
H50C H 0.103515 0.253193 0.796404 0.107 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 N4 1.948(4) . ?
Cu2 N2 2.097(5) . ?
Cu2 Cl1 2.1821(14) . ?
Cu2 Cu1 3.0084(9) . ?
Cu1 N3 1.936(5) . ?
Cu1 N1 2.152(5) . ?
Cu1 Cl1 2.1674(15) . ?
O1 C9 1.256(7) . ?
N1 C8 1.311(7) . ?
N1 C1 1.367(7) . ?
C1 N2 1.349(7) . ?
C1 C5 1.414(8) . ?
O2 C22 1.242(7) . ?
N2 C2 1.325(7) . ?
C2 C3 1.405(8) . ?
C2 C22 1.526(8) . ?
N3 C9 1.316(8) . ?
N3 C10 1.432(7) . ?
C3 C4 1.360(8) . ?
C3 H3A 0.9500 . ?
N4 C22 1.325(8) . ?
N4 C23 1.429(7) . ?
C4 C5 1.406(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.411(8) . ?
C6 C7 1.355(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.409(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.514(8) . ?
C10 C15 1.382(9) . ?
C10 C11 1.403(9) . ?
C11 C12 1.389(10) . ?
C11 C16 1.497(11) . ?
C12 C13 1.348(11) . ?
C12 H12A 0.9500 . ?
C13 C14 1.362(11) . ?
C13 H13A 0.9500 . ?
C14 C15 1.413(9) . ?
C14 H14A 0.9500 . ?
C15 C19 1.511(9) . ?
C16 C17 1.513(10) . ?
C16 C18 1.531(10) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.497(10) . ?
C19 C20 1.529(10) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.401(8) . ?
C23 C28 1.404(8) . ?
C24 C25 1.376(9) . ?
C24 C29 1.518(9) . ?
C25 C26 1.378(9) . ?
C25 H25A 0.9500 . ?
C26 C27 1.377(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(9) . ?
C27 H27A 0.9500 . ?
C28 C32 1.512(8) . ?
C29 C30A 1.349(16) . ?
C29 C31 1.352(16) . ?
C29 C31A 1.586(17) . ?
C29 C30 1.686(14) . ?
C29 H29C 1.0000 . ?
C29 H29B 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32 C34 1.499(9) . ?
C32 C33 1.522(9) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cu1' N3' 1.955(5) . ?
Cu1' N1' 2.099(5) . ?
Cu1' Cl1' 2.1708(15) . ?
Cu1' Cu2' 2.9348(9) . ?
Cl1' Cu2' 2.1845(14) . ?
O1' C9' 1.243(7) . ?
N1' C8' 1.325(7) . ?
N1' C1' 1.354(7) . ?
C1' N2' 1.359(7) . ?
C1' C5' 1.403(8) . ?
Cu2' N4' 1.957(4) . ?
Cu2' N2' 2.103(5) . ?
O2' C22' 1.247(7) . ?
N2' C2' 1.325(7) . ?
C2' C3' 1.410(8) . ?
C2' C22' 1.514(8) . ?
N3' C9' 1.313(7) . ?
N3' C10' 1.440(7) . ?
C3' C4' 1.357(8) . ?
C3' H3'A 0.9500 . ?
N4' C22' 1.315(7) . ?
N4' C23' 1.423(7) . ?
C4' C5' 1.409(8) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.404(9) . ?
C6' C7' 1.367(9) . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.400(8) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.515(8) . ?
C10' C11' 1.389(9) . ?
C10' C15' 1.423(9) . ?
C11' C12' 1.402(9) . ?
C11' C16' 1.499(9) . ?
C12' C13' 1.376(11) . ?
C12' H12B 0.9500 . ?
C13' C14' 1.347(11) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.394(9) . ?
C14' H14B 0.9500 . ?
C15' C19' 1.499(11) . ?
C16' C17" 1.53(2) . ?
C16' C18" 1.54(2) . ?
C16' C17' 1.542(14) . ?
C16' C18' 1.549(13) . ?
C16' H16C 1.0000 . ?
C16' H16B 1.0000 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C17" H17G 0.9800 . ?
C17" H17H 0.9800 . ?
C17" H17I 0.9800 . ?
C18" H18G 0.9800 . ?
C18" H18H 0.9800 . ?
C18" H18I 0.9800 . ?
C19' C21" 1.448(14) . ?
C19' C20' 1.466(16) . ?
C19' C20" 1.557(19) . ?
C19' C21' 1.58(3) . ?
C19' H19C 1.0000 . ?
C19' H19B 1.0000 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C20" H20G 0.9800 . ?
C20" H20H 0.9800 . ?
C20" H20I 0.9800 . ?
C21" H21G 0.9800 . ?
C21" H21H 0.9800 . ?
C21" H21I 0.9800 . ?
C23' C28' 1.406(8) . ?
C23' C24' 1.411(8) . ?
C24' C25' 1.378(9) . ?
C24' C29' 1.525(9) . ?
C25' C26' 1.371(10) . ?
C25' H25B 0.9500 . ?
C26' C27' 1.375(9) . ?
C26' H26B 0.9500 . ?
C27' C28' 1.395(9) . ?
C27' H27B 0.9500 . ?
C28' C32' 1.517(8) . ?
C29' C30' 1.507(9) . ?
C29' C31' 1.542(9) . ?
C29' H29A 1.0000 . ?
C30' H30G 0.9800 . ?
C30' H30H 0.9800 . ?
C30' H30I 0.9800 . ?
C31' H31G 0.9800 . ?
C31' H31H 0.9800 . ?
C31' H31I 0.9800 . ?
C32' C33' 1.484(9) . ?
C32' C34' 1.506(10) . ?
C32' H32B 1.0000 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
N5' C47' 1.510(7) . ?
N5' C35' 1.510(7) . ?
N5' C39' 1.518(7) . ?
N5' C43' 1.526(7) . ?
C35' C36' 1.510(9) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?
C36' C37' 1.519(9) . ?
C36' H36A 0.9900 . ?
C36' H36B 0.9900 . ?
C37' C38' 1.519(10) . ?
C37' H37E 0.9900 . ?
C37' H37F 0.9900 . ?
C38' H38A 0.9800 . ?
C38' H38B 0.9800 . ?
C38' H38C 0.9800 . ?
C39' C40' 1.508(8) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' C41' 1.530(9) . ?
C40' H40C 0.9900 . ?
C40' H40D 0.9900 . ?
C41' C42' 1.509(11) . ?
C41' H41C 0.9900 . ?
C41' H41D 0.9900 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' C44' 1.518(9) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' C45' 1.496(9) . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' C46' 1.504(11) . ?
C45' H45C 0.9900 . ?
C45' H45D 0.9900 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
C47' C48' 1.505(8) . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' C49' 1.521(8) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C49' C50' 1.512(9) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
N5 C43 1.511(7) . ?
N5 C47 1.515(7) . ?
N5 C39 1.525(7) . ?
N5 C35 1.525(7) . ?
C35 C36 1.518(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37A 1.09(3) . ?
C36 C37 1.499(10) . ?
C36 H36E 0.9900 . ?
C36 H36F 0.9900 . ?
C36 H36C 0.9900 . ?
C36 H36D 0.9900 . ?
C37 C38 1.493(11) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37A C38 1.76(3) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38 H38G 0.9800 . ?
C38 H38H 0.9800 . ?
C38 H38I 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38E 0.9800 . ?
C38 H38F 0.9800 . ?
C39 C40 1.507(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.536(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.510(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.513(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.503(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.516(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.507(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.522(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.532(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
N4 Cu2 N2 81.25(19) . . ?
N4 Cu2 Cl1 150.69(15) . . ?
N2 Cu2 Cl1 127.75(12) . . ?
N4 Cu2 Cu1 163.16(15) . . ?
N2 Cu2 Cu1 81.92(12) . . ?
Cl1 Cu2 Cu1 46.04(4) . . ?
N3 Cu1 N1 81.16(19) . . ?
N3 Cu1 Cl1 153.81(15) . . ?
N1 Cu1 Cl1 124.66(13) . . ?
N3 Cu1 Cu2 159.23(15) . . ?
N1 Cu1 Cu2 78.26(12) . . ?
Cl1 Cu1 Cu2 46.44(4) . . ?
Cu1 Cl1 Cu2 87.52(6) . . ?
C8 N1 C1 118.0(5) . . ?
C8 N1 Cu1 109.3(4) . . ?
C1 N1 Cu1 132.7(4) . . ?
N2 C1 N1 115.1(5) . . ?
N2 C1 C5 122.6(5) . . ?
N1 C1 C5 122.4(5) . . ?
C2 N2 C1 117.7(5) . . ?
C2 N2 Cu2 111.1(4) . . ?
C1 N2 Cu2 130.5(4) . . ?
N2 C2 C3 123.7(5) . . ?
N2 C2 C22 115.9(5) . . ?
C3 C2 C22 120.3(5) . . ?
C9 N3 C10 117.3(5) . . ?
C9 N3 Cu1 116.8(4) . . ?
C10 N3 Cu1 125.9(4) . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C22 N4 C23 118.4(4) . . ?
C22 N4 Cu2 117.0(4) . . ?
C23 N4 Cu2 124.1(4) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C6 124.7(6) . . ?
C4 C5 C1 117.7(5) . . ?
C6 C5 C1 117.6(5) . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C6 C7 C8 120.2(6) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
N1 C8 C7 122.9(5) . . ?
N1 C8 C9 116.6(5) . . ?
C7 C8 C9 120.4(5) . . ?
O1 C9 N3 127.5(6) . . ?
O1 C9 C8 117.2(5) . . ?
N3 C9 C8 115.3(5) . . ?
C15 C10 C11 120.6(6) . . ?
C15 C10 N3 120.2(6) . . ?
C11 C10 N3 119.1(6) . . ?
C12 C11 C10 117.6(7) . . ?
C12 C11 C16 120.5(6) . . ?
C10 C11 C16 121.9(6) . . ?
C13 C12 C11 121.9(7) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 121.2(7) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C13 C14 C15 119.2(7) . . ?
C13 C14 H14A 120.4 . . ?
C15 C14 H14A 120.4 . . ?
C10 C15 C14 119.3(6) . . ?
C10 C15 C19 119.6(6) . . ?
C14 C15 C19 120.9(6) . . ?
C11 C16 C17 112.6(7) . . ?
C11 C16 C18 111.2(7) . . ?
C17 C16 C18 111.2(6) . . ?
C11 C16 H16A 107.2 . . ?
C17 C16 H16A 107.2 . . ?
C18 C16 H16A 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C15 110.5(6) . . ?
C21 C19 C20 110.7(6) . . ?
C15 C19 C20 113.7(6) . . ?
C21 C19 H19A 107.2 . . ?
C15 C19 H19A 107.2 . . ?
C20 C19 H19A 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N4 129.3(6) . . ?
O2 C22 C2 117.6(5) . . ?
N4 C22 C2 113.1(5) . . ?
C24 C23 C28 121.0(5) . . ?
C24 C23 N4 119.9(5) . . ?
C28 C23 N4 118.9(5) . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 C29 121.8(6) . . ?
C23 C24 C29 119.5(6) . . ?
C24 C25 C26 121.6(6) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C26 C27 C28 122.1(6) . . ?
C26 C27 H27A 119.0 . . ?
C28 C27 H27A 119.0 . . ?
C27 C28 C23 117.5(5) . . ?
C27 C28 C32 121.4(5) . . ?
C23 C28 C32 121.0(5) . . ?
C30A C29 C24 119.1(9) . . ?
C31 C29 C24 118.2(10) . . ?
C30A C29 C31A 118.3(10) . . ?
C24 C29 C31A 109.4(8) . . ?
C31 C29 C30 109.5(9) . . ?
C24 C29 C30 109.3(7) . . ?
C30A C29 H29C 102.3 . . ?
C24 C29 H29C 102.3 . . ?
C31A C29 H29C 102.3 . . ?
C31 C29 H29B 106.4 . . ?
C24 C29 H29B 106.4 . . ?
C30 C29 H29B 106.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31D 109.5 . . ?
C29 C31 H31E 109.5 . . ?
H31D C31 H31E 109.5 . . ?
C29 C31 H31F 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C34 C32 C28 111.4(5) . . ?
C34 C32 C33 110.6(6) . . ?
C28 C32 C33 112.3(5) . . ?
C34 C32 H32A 107.4 . . ?
C28 C32 H32A 107.4 . . ?
C33 C32 H32A 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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 . . ?
N3' Cu1' N1' 81.52(19) . . ?
N3' Cu1' Cl1' 149.13(15) . . ?
N1' Cu1' Cl1' 128.96(13) . . ?
N3' Cu1' Cu2' 162.19(15) . . ?
N1' Cu1' Cu2' 81.14(12) . . ?
Cl1' Cu1' Cu2' 47.83(4) . . ?
Cu1' Cl1' Cu2' 84.73(5) . . ?
C8' N1' C1' 119.1(5) . . ?
C8' N1' Cu1' 109.9(4) . . ?
C1' N1' Cu1' 131.1(4) . . ?
N1' C1' N2' 115.4(5) . . ?
N1' C1' C5' 122.2(5) . . ?
N2' C1' C5' 122.4(5) . . ?
N4' Cu2' N2' 81.59(18) . . ?
N4' Cu2' Cl1' 149.81(14) . . ?
N2' Cu2' Cl1' 128.37(13) . . ?
N4' Cu2' Cu1' 162.65(14) . . ?
N2' Cu2' Cu1' 81.06(12) . . ?
Cl1' Cu2' Cu1' 47.44(4) . . ?
C2' N2' C1' 119.2(5) . . ?
C2' N2' Cu2' 109.8(4) . . ?
C1' N2' Cu2' 130.6(4) . . ?
N2' C2' C3' 121.8(5) . . ?
N2' C2' C22' 117.4(5) . . ?
C3' C2' C22' 120.7(5) . . ?
C9' N3' C10' 119.0(5) . . ?
C9' N3' Cu1' 117.5(4) . . ?
C10' N3' Cu1' 123.0(4) . . ?
C4' C3' C2' 119.2(5) . . ?
C4' C3' H3'A 120.4 . . ?
C2' C3' H3'A 120.4 . . ?
C22' N4' C23' 117.9(4) . . ?
C22' N4' Cu2' 116.9(4) . . ?
C23' N4' Cu2' 125.1(4) . . ?
C3' C4' C5' 120.4(6) . . ?
C3' C4' H4'A 119.8 . . ?
C5' C4' H4'A 119.8 . . ?
C1' C5' C6' 117.3(5) . . ?
C1' C5' C4' 116.9(5) . . ?
C6' C5' C4' 125.8(6) . . ?
C7' C6' C5' 120.2(6) . . ?
C7' C6' H6'A 119.9 . . ?
C5' C6' H6'A 119.9 . . ?
C6' C7' C8' 118.7(6) . . ?
C6' C7' H7'A 120.7 . . ?
C8' C7' H7'A 120.7 . . ?
N1' C8' C7' 122.5(5) . . ?
N1' C8' C9' 117.7(5) . . ?
C7' C8' C9' 119.8(5) . . ?
O1' C9' N3' 128.8(5) . . ?
O1' C9' C8' 118.0(5) . . ?
N3' C9' C8' 113.2(5) . . ?
C11' C10' C15' 122.1(6) . . ?
C11' C10' N3' 121.6(6) . . ?
C15' C10' N3' 116.1(6) . . ?
C10' C11' C12' 118.0(6) . . ?
C10' C11' C16' 120.7(6) . . ?
C12' C11' C16' 121.4(6) . . ?
C13' C12' C11' 119.5(7) . . ?
C13' C12' H12B 120.3 . . ?
C11' C12' H12B 120.3 . . ?
C14' C13' C12' 122.7(7) . . ?
C14' C13' H13B 118.7 . . ?
C12' C13' H13B 118.7 . . ?
C13' C14' C15' 120.7(7) . . ?
C13' C14' H14B 119.6 . . ?
C15' C14' H14B 119.6 . . ?
C14' C15' C10' 117.0(7) . . ?
C14' C15' C19' 121.6(7) . . ?
C10' C15' C19' 121.2(6) . . ?
C11' C16' C17" 111.4(9) . . ?
C11' C16' C18" 115.6(11) . . ?
C17" C16' C18" 109.5(14) . . ?
C11' C16' C17' 112.9(7) . . ?
C11' C16' C18' 108.0(6) . . ?
C17' C16' C18' 109.9(8) . . ?
C11' C16' H16C 106.6 . . ?
C17" C16' H16C 106.6 . . ?
C18" C16' H16C 106.6 . . ?
C11' C16' H16B 108.7 . . ?
C17' C16' H16B 108.7 . . ?
C18' C16' H16B 108.7 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C16' C18' H18D 109.5 . . ?
C16' C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C16' C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C16' C17" H17G 109.5 . . ?
C16' C17" H17H 109.5 . . ?
H17G C17" H17H 109.5 . . ?
C16' C17" H17I 109.5 . . ?
H17G C17" H17I 109.5 . . ?
H17H C17" H17I 109.5 . . ?
C16' C18" H18G 109.5 . . ?
C16' C18" H18H 109.5 . . ?
H18G C18" H18H 109.5 . . ?
C16' C18" H18I 109.5 . . ?
H18G C18" H18I 109.5 . . ?
H18H C18" H18I 109.5 . . ?
C21" C19' C15' 109.4(8) . . ?
C20' C19' C15' 119.7(8) . . ?
C21" C19' C20" 110.0(10) . . ?
C15' C19' C20" 110.5(9) . . ?
C20' C19' C21' 111.3(13) . . ?
C15' C19' C21' 108.1(12) . . ?
C21" C19' H19C 109.0 . . ?
C15' C19' H19C 109.0 . . ?
C20" C19' H19C 109.0 . . ?
C20' C19' H19B 105.6 . . ?
C15' C19' H19B 105.6 . . ?
C21' C19' H19B 105.6 . . ?
C19' C20' H20D 109.5 . . ?
C19' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19' C20" H20G 109.5 . . ?
C19' C20" H20H 109.5 . . ?
H20G C20" H20H 109.5 . . ?
C19' C20" H20I 109.5 . . ?
H20G C20" H20I 109.5 . . ?
H20H C20" H20I 109.5 . . ?
C19' C21" H21G 109.5 . . ?
C19' C21" H21H 109.5 . . ?
H21G C21" H21H 109.5 . . ?
C19' C21" H21I 109.5 . . ?
H21G C21" H21I 109.5 . . ?
H21H C21" H21I 109.5 . . ?
O2' C22' N4' 128.5(5) . . ?
O2' C22' C2' 118.0(5) . . ?
N4' C22' C2' 113.5(4) . . ?
C28' C23' C24' 120.0(5) . . ?
C28' C23' N4' 119.8(5) . . ?
C24' C23' N4' 120.2(5) . . ?
C25' C24' C23' 118.8(6) . . ?
C25' C24' C29' 121.7(6) . . ?
C23' C24' C29' 119.4(5) . . ?
C26' C25' C24' 121.4(6) . . ?
C26' C25' H25B 119.3 . . ?
C24' C25' H25B 119.3 . . ?
C25' C26' C27' 120.3(6) . . ?
C25' C26' H26B 119.9 . . ?
C27' C26' H26B 119.9 . . ?
C26' C27' C28' 120.7(6) . . ?
C26' C27' H27B 119.7 . . ?
C28' C27' H27B 119.7 . . ?
C27' C28' C23' 118.8(5) . . ?
C27' C28' C32' 119.7(5) . . ?
C23' C28' C32' 121.5(5) . . ?
C30' C29' C24' 111.0(6) . . ?
C30' C29' C31' 106.9(5) . . ?
C24' C29' C31' 113.1(6) . . ?
C30' C29' H29A 108.6 . . ?
C24' C29' H29A 108.6 . . ?
C31' C29' H29A 108.6 . . ?
C29' C30' H30G 109.5 . . ?
C29' C30' H30H 109.5 . . ?
H30G C30' H30H 109.5 . . ?
C29' C30' H30I 109.5 . . ?
H30G C30' H30I 109.5 . . ?
H30H C30' H30I 109.5 . . ?
C29' C31' H31G 109.5 . . ?
C29' C31' H31H 109.5 . . ?
H31G C31' H31H 109.5 . . ?
C29' C31' H31I 109.5 . . ?
H31G C31' H31I 109.5 . . ?
H31H C31' H31I 109.5 . . ?
C33' C32' C34' 110.1(7) . . ?
C33' C32' C28' 110.2(5) . . ?
C34' C32' C28' 114.0(5) . . ?
C33' C32' H32B 107.4 . . ?
C34' C32' H32B 107.4 . . ?
C28' C32' H32B 107.4 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C32' C34' H34D 109.5 . . ?
C32' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C32' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C47' N5' C35' 111.7(4) . . ?
C47' N5' C39' 104.9(4) . . ?
C35' N5' C39' 111.8(4) . . ?
C47' N5' C43' 111.6(4) . . ?
C35' N5' C43' 106.6(4) . . ?
C39' N5' C43' 110.4(4) . . ?
N5' C35' C36' 116.2(5) . . ?
N5' C35' H35C 108.2 . . ?
C36' C35' H35C 108.2 . . ?
N5' C35' H35D 108.2 . . ?
C36' C35' H35D 108.2 . . ?
H35C C35' H35D 107.4 . . ?
C35' C36' C37' 110.2(5) . . ?
C35' C36' H36A 109.6 . . ?
C37' C36' H36A 109.6 . . ?
C35' C36' H36B 109.6 . . ?
C37' C36' H36B 109.6 . . ?
H36A C36' H36B 108.1 . . ?
C38' C37' C36' 111.5(6) . . ?
C38' C37' H37E 109.3 . . ?
C36' C37' H37E 109.3 . . ?
C38' C37' H37F 109.3 . . ?
C36' C37' H37F 109.3 . . ?
H37E C37' H37F 108.0 . . ?
C37' C38' H38A 109.5 . . ?
C37' C38' H38B 109.5 . . ?
H38A C38' H38B 109.5 . . ?
C37' C38' H38C 109.5 . . ?
H38A C38' H38C 109.5 . . ?
H38B C38' H38C 109.5 . . ?
C40' C39' N5' 115.0(5) . . ?
C40' C39' H39C 108.5 . . ?
N5' C39' H39C 108.5 . . ?
C40' C39' H39D 108.5 . . ?
N5' C39' H39D 108.5 . . ?
H39C C39' H39D 107.5 . . ?
C39' C40' C41' 109.9(5) . . ?
C39' C40' H40C 109.7 . . ?
C41' C40' H40C 109.7 . . ?
C39' C40' H40D 109.7 . . ?
C41' C40' H40D 109.7 . . ?
H40C C40' H40D 108.2 . . ?
C42' C41' C40' 113.0(6) . . ?
C42' C41' H41C 109.0 . . ?
C40' C41' H41C 109.0 . . ?
C42' C41' H41D 109.0 . . ?
C40' C41' H41D 109.0 . . ?
H41C C41' H41D 107.8 . . ?
C41' C42' H42D 109.5 . . ?
C41' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C41' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44' C43' N5' 117.4(5) . . ?
C44' C43' H43C 107.9 . . ?
N5' C43' H43C 107.9 . . ?
C44' C43' H43D 107.9 . . ?
N5' C43' H43D 107.9 . . ?
H43C C43' H43D 107.2 . . ?
C45' C44' C43' 111.9(6) . . ?
C45' C44' H44C 109.2 . . ?
C43' C44' H44C 109.2 . . ?
C45' C44' H44D 109.2 . . ?
C43' C44' H44D 109.2 . . ?
H44C C44' H44D 107.9 . . ?
C44' C45' C46' 115.0(7) . . ?
C44' C45' H45C 108.5 . . ?
C46' C45' H45C 108.5 . . ?
C44' C45' H45D 108.5 . . ?
C46' C45' H45D 108.5 . . ?
H45C C45' H45D 107.5 . . ?
C45' C46' H46D 109.5 . . ?
C45' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C45' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 109.5 . . ?
C48' C47' N5' 116.5(5) . . ?
C48' C47' H47C 108.2 . . ?
N5' C47' H47C 108.2 . . ?
C48' C47' H47D 108.2 . . ?
N5' C47' H47D 108.2 . . ?
H47C C47' H47D 107.3 . . ?
C47' C48' C49' 109.2(5) . . ?
C47' C48' H48C 109.8 . . ?
C49' C48' H48C 109.8 . . ?
C47' C48' H48D 109.8 . . ?
C49' C48' H48D 109.8 . . ?
H48C C48' H48D 108.3 . . ?
C50' C49' C48' 112.5(6) . . ?
C50' C49' H49C 109.1 . . ?
C48' C49' H49C 109.1 . . ?
C50' C49' H49D 109.1 . . ?
C48' C49' H49D 109.1 . . ?
H49C C49' H49D 107.8 . . ?
C49' C50' H50D 109.5 . . ?
C49' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
C49' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
C43 N5 C47 112.1(4) . . ?
C43 N5 C39 113.1(4) . . ?
C47 N5 C39 103.9(4) . . ?
C43 N5 C35 105.6(4) . . ?
C47 N5 C35 112.1(4) . . ?
C39 N5 C35 110.3(5) . . ?
C36 C35 N5 115.2(5) . . ?
C36 C35 H35A 108.5 . . ?
N5 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
N5 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C37A C36 C35 128.2(15) . . ?
C37 C36 C35 112.7(6) . . ?
C37A C36 H36E 105.2 . . ?
C35 C36 H36E 105.2 . . ?
C37A C36 H36F 105.2 . . ?
C35 C36 H36F 105.2 . . ?
H36E C36 H36F 106.0 . . ?
C37 C36 H36C 109.1 . . ?
C35 C36 H36C 109.1 . . ?
C37 C36 H36D 109.1 . . ?
C35 C36 H36D 109.1 . . ?
H36C C36 H36D 107.8 . . ?
C38 C37 C36 111.5(7) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C36 C37A C38 118(2) . . ?
C36 C37A H37C 107.7 . . ?
C38 C37A H37C 107.7 . . ?
C36 C37A H37D 107.7 . . ?
C38 C37A H37D 107.7 . . ?
H37C C37A H37D 107.1 . . ?
C37A C38 H38G 109.5 . . ?
C37A C38 H38H 109.5 . . ?
H38G C38 H38H 109.5 . . ?
C37A C38 H38I 109.5 . . ?
H38G C38 H38I 109.5 . . ?
H38H C38 H38I 109.5 . . ?
C37 C38 H38D 109.5 . . ?
C37 C38 H38E 109.5 . . ?
H38D C38 H38E 109.5 . . ?
C37 C38 H38F 109.5 . . ?
H38D C38 H38F 109.5 . . ?
H38E C38 H38F 109.5 . . ?
C40 C39 N5 114.9(5) . . ?
C40 C39 H39A 108.5 . . ?
N5 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
N5 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 C41 109.3(5) . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C42 C41 C40 113.4(6) . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
C40 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C44 115.0(5) . . ?
N5 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
N5 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 109.9(5) . . ?
C45 C44 H44A 109.7 . . ?
C43 C44 H44A 109.7 . . ?
C45 C44 H44B 109.7 . . ?
C43 C44 H44B 109.7 . . ?
H44A C44 H44B 108.2 . . ?
C44 C45 C46 112.7(6) . . ?
C44 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N5 117.5(5) . . ?
C48 C47 H47A 107.9 . . ?
N5 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
N5 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C47 C48 C49 109.2(5) . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
C49 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C48 C49 C50 112.0(6) . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         1.400
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.084

