# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_exp_237cubut
_database_code_depnum_ccdc_archive 'CCDC 2289136'
loop_
_audit_author_name
_audit_author_address
'Peter Nockemann'
;Queens University Belfast
United Kingdom
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2016-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.11(C16 H28 Cu2 O8)'
_chemical_formula_sum            'C H Cu O'
_chemical_formula_weight         92.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   5.15600(12)
_cell_length_b                   8.6547(3)
_cell_length_c                   11.5154(3)
_cell_angle_alpha                93.614(2)
_cell_angle_beta                 93.5413(19)
_cell_angle_gamma                102.710(2)
_cell_volume                     498.76(2)
_cell_formula_units_Z            9
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    10.582
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             396
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9209
_diffrn_reflns_theta_full        72.72
_diffrn_reflns_theta_max         72.72
_diffrn_reflns_theta_min         5.26
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1950
_reflns_number_total             1969
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.5260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0649
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C009(H00E,H00F), C00B(H00G,H00H)
2.b Idealised Me refined as rotating group:
 C00C(H00I,H00J,H00K), C00D(H00L,H00M,H00N)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu01 Cu 0.71214(4) 0.97579(3) 0.554159(19) 0.00885(10) Uani 1 d . . .
O002 O 0.1249(2) 0.95290(14) 0.59272(10) 0.0113(2) Uani 1 d . . .
O003 O 0.4958(2) 0.91510(15) 0.68560(10) 0.0146(3) Uani 1 d . . .
O004 O 0.2236(2) 0.80453(15) 0.38334(11) 0.0155(3) Uani 1 d . . .
O005 O 0.5890(2) 0.76162(14) 0.48038(11) 0.0152(3) Uani 1 d . . .
C006 C 0.3823(3) 0.7184(2) 0.41120(15) 0.0123(3) Uani 1 d . . .
C007 C 0.5582(4) 0.5063(2) 0.30061(16) 0.0165(4) Uani 1 d . . .
H00A H 0.7108 0.5274 0.3576 0.020 Uiso 1 calc . . R
H00B H 0.5156 0.3936 0.2766 0.020 Uiso 1 calc . . R
C008 C 0.3201(3) 0.5494(2) 0.35780(16) 0.0148(3) Uani 1 d . . .
H00C H 0.1707 0.5347 0.2996 0.018 Uiso 1 calc . . R
H00D H 0.2674 0.4778 0.4180 0.018 Uiso 1 calc . . R
C009 C 0.0930(3) 0.8565(2) 0.78093(15) 0.0146(3) Uani 1 d . . .
H00E H -0.0108 0.7496 0.7592 0.017 Uiso 1 calc . . R
H00F H -0.0315 0.9239 0.7939 0.017 Uiso 1 calc . . R
C00A C 0.2514(3) 0.91310(19) 0.68008(14) 0.0101(3) Uani 1 d . . .
C00B C 0.2562(4) 0.8552(2) 0.89462(15) 0.0198(4) Uani 1 d . . .
H00G H 0.3498 0.9630 0.9205 0.024 Uiso 1 calc . . R
H00H H 0.3885 0.7930 0.8817 0.024 Uiso 1 calc . . R
C00C C 0.6317(4) 0.5992(3) 0.19523(18) 0.0278(4) Uani 1 d . . .
H00I H 0.4791 0.5825 0.1400 0.042 Uiso 1 calc . . GR
H00J H 0.7737 0.5634 0.1595 0.042 Uiso 1 calc . . GR
H00K H 0.6889 0.7103 0.2196 0.042 Uiso 1 calc . . GR
C00D C 0.0838(4) 0.7861(3) 0.98941(17) 0.0266(4) Uani 1 d . . .
H00L H 0.0063 0.6758 0.9679 0.040 Uiso 1 calc . . GR
H00M H -0.0554 0.8425 0.9985 0.040 Uiso 1 calc . . GR
H00N H 0.1915 0.7963 1.0617 0.040 Uiso 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cu01 2.5786(4) 2_676 ?
Cu01 O002 2.2011(11) 1_655 ?
Cu01 O002 2.0067(12) 2_676 ?
Cu01 O003 1.9651(12) . ?
Cu01 O004 1.9400(12) 2_676 ?
Cu01 O005 1.9436(12) . ?
O002 Cu01 2.0066(12) 2_676 ?
O002 Cu01 2.2011(11) 1_455 ?
O002 C00A 1.272(2) . ?
O003 C00A 1.254(2) . ?
O004 Cu01 1.9399(12) 2_676 ?
O004 C006 1.263(2) . ?
O005 C006 1.262(2) . ?
C006 C008 1.509(2) . ?
C007 H00A 0.9700 . ?
C007 H00B 0.9700 . ?
C007 C008 1.533(2) . ?
C007 C00C 1.519(3) . ?
C008 H00C 0.9700 . ?
C008 H00D 0.9700 . ?
C009 H00E 0.9700 . ?
C009 H00F 0.9700 . ?
C009 C00A 1.506(2) . ?
C009 C00B 1.514(2) . ?
C00B H00G 0.9700 . ?
C00B H00H 0.9700 . ?
C00B C00D 1.519(3) . ?
C00C H00I 0.9600 . ?
C00C H00J 0.9600 . ?
C00C H00K 0.9600 . ?
C00D H00L 0.9600 . ?
C00D H00M 0.9600 . ?
C00D H00N 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 Cu01 Cu01 82.46(3) 2_676 2_676 ?
O002 Cu01 Cu01 161.65(3) 1_655 2_676 ?
O002 Cu01 O002 79.25(5) 2_676 1_655 ?
O003 Cu01 Cu01 87.52(4) . 2_676 ?
O003 Cu01 O002 169.95(5) . 2_676 ?
O003 Cu01 O002 110.78(5) . 1_655 ?
O004 Cu01 Cu01 86.43(4) 2_676 2_676 ?
O004 Cu01 O002 95.05(5) 2_676 1_655 ?
O004 Cu01 O002 89.85(5) 2_676 2_676 ?
O004 Cu01 O003 88.69(5) 2_676 . ?
O004 Cu01 O005 170.04(5) 2_676 . ?
O005 Cu01 Cu01 83.68(4) . 2_676 ?
O005 Cu01 O002 94.71(5) . 1_655 ?
O005 Cu01 O002 89.98(5) . 2_676 ?
O005 Cu01 O003 89.74(5) . . ?
Cu01 O002 Cu01 100.75(5) 2_676 1_455 ?
C00A O002 Cu01 134.58(11) . 1_455 ?
C00A O002 Cu01 124.64(10) . 2_676 ?
C00A O003 Cu01 121.33(11) . . ?
C006 O004 Cu01 120.70(11) . 2_676 ?
C006 O005 Cu01 123.68(11) . . ?
O004 C006 C008 117.48(15) . . ?
O005 C006 O004 125.47(16) . . ?
O005 C006 C008 117.05(15) . . ?
H00A C007 H00B 107.8 . . ?
C008 C007 H00A 109.1 . . ?
C008 C007 H00B 109.1 . . ?
C00C C007 H00A 109.1 . . ?
C00C C007 H00B 109.1 . . ?
C00C C007 C008 112.51(15) . . ?
C006 C008 C007 112.44(14) . . ?
C006 C008 H00C 109.1 . . ?
C006 C008 H00D 109.1 . . ?
C007 C008 H00C 109.1 . . ?
C007 C008 H00D 109.1 . . ?
H00C C008 H00D 107.8 . . ?
H00E C009 H00F 107.5 . . ?
C00A C009 H00E 108.5 . . ?
C00A C009 H00F 108.5 . . ?
C00A C009 C00B 115.29(14) . . ?
C00B C009 H00E 108.5 . . ?
C00B C009 H00F 108.5 . . ?
O002 C00A C009 117.11(14) . . ?
O003 C00A O002 124.03(15) . . ?
O003 C00A C009 118.84(15) . . ?
C009 C00B H00G 109.2 . . ?
C009 C00B H00H 109.2 . . ?
C009 C00B C00D 112.00(16) . . ?
H00G C00B H00H 107.9 . . ?
C00D C00B H00G 109.2 . . ?
C00D C00B H00H 109.2 . . ?
C007 C00C H00I 109.5 . . ?
C007 C00C H00J 109.5 . . ?
C007 C00C H00K 109.5 . . ?
H00I C00C H00J 109.5 . . ?
H00I C00C H00K 109.5 . . ?
H00J C00C H00K 109.5 . . ?
C00B C00D H00L 109.5 . . ?
C00B C00D H00M 109.5 . . ?
C00B C00D H00N 109.5 . . ?
H00L C00D H00M 109.5 . . ?
H00L C00D H00N 109.5 . . ?
H00M C00D H00N 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 Cu01 O003 C00A 1.62(13) 2_676 . . . ?
Cu01 Cu01 O005 C006 2.14(13) 2_676 . . . ?
Cu01 O002 C00A O003 -176.54(11) 1_455 . . . ?
Cu01 O002 C00A O003 0.7(2) 2_676 . . . ?
Cu01 O002 C00A C009 -177.63(11) 2_676 . . . ?
Cu01 O002 C00A C009 5.1(2) 1_455 . . . ?
Cu01 O003 C00A O002 -1.8(2) . . . . ?
Cu01 O003 C00A C009 176.50(11) . . . . ?
Cu01 O004 C006 O005 0.9(2) 2_676 . . . ?
Cu01 O004 C006 C008 -179.32(11) 2_676 . . . ?
Cu01 O005 C006 O004 -2.5(2) . . . . ?
Cu01 O005 C006 C008 177.72(11) . . . . ?
O002 Cu01 O003 C00A -177.00(12) 1_655 . . . ?
O002 Cu01 O003 C00A 6.3(4) 2_676 . . . ?
O002 Cu01 O005 C006 -159.50(13) 1_655 . . . ?
O002 Cu01 O005 C006 -80.28(13) 2_676 . . . ?
O003 Cu01 O005 C006 89.67(13) . . . . ?
O004 Cu01 O003 C00A 88.10(13) 2_676 . . . ?
O004 Cu01 O005 C006 8.8(4) 2_676 . . . ?
O004 C006 C008 C007 128.32(16) . . . . ?
O005 Cu01 O003 C00A -82.07(13) . . . . ?
O005 C006 C008 C007 -51.9(2) . . . . ?
C00A C009 C00B C00D -176.08(16) . . . . ?
C00B C009 C00A O002 -163.30(15) . . . . ?
C00B C009 C00A O003 18.2(2) . . . . ?
C00C C007 C008 C006 -66.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_14
_database_code_depnum_ccdc_archive 'CCDC 2289138'
loop_
_audit_author_name
_audit_author_address
'Peter Nockemann'
;Queens University Belfast
United Kingdom
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C16 H28 Cu O8), 6(C6 H11 N2), 2(C6 H7.5 N2)'
_chemical_formula_sum            'C112 H193 Cu4 N16 O32'
_chemical_formula_weight         2529.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3866(6)
_cell_length_b                   15.9472(9)
_cell_length_c                   17.1521(8)
_cell_angle_alpha                65.732(5)
_cell_angle_beta                 77.128(4)
_cell_angle_gamma                67.802(5)
_cell_volume                     3310.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9457
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.2310
_cell_measurement_theta_min      4.1620
_shelx_estimated_absorpt_T_max   0.775
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1349
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.617
_diffrn_reflns_theta_min         4.198
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0509
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   32.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   47.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega   10.00   52.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -90.0000 42

#__ type_ start__ end____ width___ exp.time_
  4 omega   24.00   85.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000 -150.0000 61

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   83.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega   47.00   86.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955 -125.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega   49.00   96.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00  108.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
  9 omega   73.00  102.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   79.00  125.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -61.0000  -90.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   49.00   76.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 12 omega   43.00  105.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -150.0000 62

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   98.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  115.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909 -111.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 15 omega   39.00   98.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00   96.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955   57.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega   43.00   89.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955   57.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 18 omega   90.00  174.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909   45.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 19 omega   55.00  114.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909 -111.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 20 omega   46.00   73.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00   88.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -45.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 22 omega   41.00   87.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 23 omega   41.00   74.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   39.00   70.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 25 omega   42.00  176.00   1.0000    6.8200
omega____ theta____ kappa____ phi______ frames
    -      107.3909    0.0000  -30.0000 134

#__ type_ start__ end____ width___ exp.time_
 26 omega  -21.00   97.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955    0.0000   60.0000 118

#__ type_ start__ end____ width___ exp.time_
 27 omega  -28.00   -3.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega  -29.00    3.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 29 omega  -19.00   51.00   1.0000    1.7000
omega____ theta____ kappa____ phi______ frames
    -       35.2955  -57.0000   60.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0181190000
_diffrn_orient_matrix_UB_12      -0.0683143000
_diffrn_orient_matrix_UB_13      -0.0332974000
_diffrn_orient_matrix_UB_21      -0.0583205000
_diffrn_orient_matrix_UB_22      -0.0404912000
_diffrn_orient_matrix_UB_23      0.0860451000
_diffrn_orient_matrix_UB_31      -0.0986538000
_diffrn_orient_matrix_UB_32      0.0788829000
_diffrn_orient_matrix_UB_33      -0.0354549000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10077
_reflns_number_total             12772
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12772
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+10.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.1863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H2(0.5) HF(0.5) HG(0.5) H01C(0.5) H01D(0.5) H01A(0.5) H01B(0.5)
 H3(0.5) HH(0.5) HI(0.5) C01X(0.5) H01N(0.5) H01O(0.5) C020(0.5) H02A(0.5)
 H02B(0.5) H02C(0.5) C023(0.5) H02V(0.5) H02W(0.5) H02X(0.5) H02G(0.5)
 H02H(0.5) H02I(0.5) H02D(0.5) H02E(0.5) H02F(0.5) C025(0.5) H02J(0.5)
 H02K(0.5) C027(0.5) H02T(0.5) H02U(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) C7(0.5) H7A(0.5) H7B(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C11(0.5) H11A(0.5) H11B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) H35C(0.5) C8(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B), C015(H01R,H01S), C016(H7,HB), C01D(H9,HE), C01G(H01C,H01D),
 C01G(H01A,H01B), C01H(H01E,H01F), C01I(H01T,H01U), C01P(H01J,H01K), C01T(H01L,
 H01M), C01U(H01Y,HR), C01V(H01Z,HS), C01W(H01,HT), C01X(H01N,H01O), C01Z(H01P,
 H01Q), C021(H02O,H02P), C025(H02J,H02K), C027(H02T,H02U), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C1(H1A,H1B), C2(H2A,H2B), C11(H11A,H11B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z),
 C010(H010), C012(H012), C014(H014), C019(H019), C01F(H10), C01J(H11)
3.c Idealised Me refined as rotating group:
 C013(H6,H,HA), C01B(H4,HC,HD), C01E(H2,HF,HG), C01K(H3,HH,HI), C01L(H5,HJ,HK),
  C01M(H12,HL,HM), C01N(H01G,H01H,H01I), C01O(H13,HN,HO), C01Q(H8,HP,HQ),
 C01R(H01V,H01W,H01X), C01Y(H1,HU,HV), C020(H02A,H02B,H02C), C022(H02Q,H02R,
 H02S), C023(H02V,H02W,H02X), C024(H02G,H02H,H02I), C024(H02D,H02E,H02F),
 C026(H02L,H02M,H02N), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.68525(4) 0.70518(4) 0.78109(3) 0.02326(15) Uani 1 1 d . . . . .
Cu02 Cu 0.69710(4) 0.68898(4) 0.27940(3) 0.02557(15) Uani 1 1 d . . . . .
O003 O 0.8312(2) 0.6765(2) 0.21922(17) 0.0271(6) Uani 1 1 d . . . . .
O004 O 0.6489(2) 0.6184(2) 0.74859(16) 0.0274(6) Uani 1 1 d . . . . .
O005 O 0.7657(2) 0.7394(2) 0.67275(18) 0.0307(6) Uani 1 1 d . . . . .
O006 O 0.7134(2) 0.5545(2) 0.29787(18) 0.0302(6) Uani 1 1 d . . . . .
O007 O 0.5952(2) 0.6752(2) 0.88670(17) 0.0306(6) Uani 1 1 d . . . . .
O008 O 0.6860(2) 0.8184(2) 0.27062(18) 0.0315(7) Uani 1 1 d . . . . .
O009 O 0.7761(2) 0.7942(2) 0.09556(17) 0.0297(6) Uani 1 1 d . . . . .
O00A O 0.7294(2) 0.7804(2) 0.82083(18) 0.0297(6) Uani 1 1 d . . . . .
O00B O 0.7548(2) 0.5001(2) 0.84373(19) 0.0349(7) Uani 1 1 d . . . . .
O00C O 0.5591(2) 0.7043(2) 0.32915(18) 0.0381(8) Uani 1 1 d . . . . .
O00D O 0.4823(2) 0.7889(2) 0.79590(19) 0.0377(7) Uani 1 1 d . . . . .
O00E O 0.5028(3) 0.7966(3) 0.19975(19) 0.0426(8) Uani 1 1 d . . . . .
N00F N 0.7559(2) 0.5748(2) 1.06337(19) 0.0229(7) Uani 1 1 d . . . . .
O00G O 0.8746(2) 0.6602(3) 0.8537(2) 0.0428(8) Uani 1 1 d . . . . .
O00H O 0.6542(3) 0.8859(2) 0.6215(2) 0.0441(8) Uani 1 1 d . . . . .
O00I O 0.7794(3) 0.5210(3) 0.4168(2) 0.0449(8) Uani 1 1 d . . . . .
N00J N 0.5921(2) 1.0321(2) 0.0198(2) 0.0231(7) Uani 1 1 d . . . . .
N00K N 0.5065(2) 1.0342(2) 0.1399(2) 0.0247(7) Uani 1 1 d . . . . .
N00L N 0.8695(2) 0.4633(2) 1.0232(2) 0.0260(7) Uani 1 1 d . . . . .
N00M N 0.5587(3) 0.7411(3) 0.5346(2) 0.0318(8) Uani 1 1 d . . . . .
N00N N 1.0469(2) 0.4995(3) 0.3313(2) 0.0282(7) Uani 1 1 d . . . . .
N00O N 0.4621(3) 0.8667(3) 0.5642(2) 0.0317(8) Uani 1 1 d . . . . .
N00P N 1.0388(3) 0.5775(3) 0.4109(2) 0.0300(8) Uani 1 1 d . . . . .
C00Q C 0.5880(3) 0.9842(3) 0.1046(2) 0.0235(8) Uani 1 1 d . . . . .
H00Q H 0.635523 0.924370 0.134555 0.028 Uiso 1 1 calc R U . . .
O00R O 0.7927(3) 0.7526(3) 0.3713(3) 0.0714(15) Uani 1 1 d . . . . .
C00S C 0.8313(3) 0.5323(3) 1.1183(2) 0.0278(9) Uani 1 1 d . . . . .
H00S H 0.832673 0.548934 1.165165 0.033 Uiso 1 1 calc R U . . .
C00T C 0.6872(3) 0.5288(3) 0.7965(2) 0.0274(9) Uani 1 1 d . . . . .
C00U C 0.6611(3) 0.6520(3) 1.0697(2) 0.0260(8) Uani 1 1 d . . . . .
H00A H 0.634077 0.689170 1.012584 0.031 Uiso 1 1 calc R U . . .
H00B H 0.674043 0.697298 1.088461 0.031 Uiso 1 1 calc R U . . .
C00V C 0.7804(3) 0.5324(3) 1.0062(2) 0.0245(8) Uani 1 1 d . . . . .
H00V H 0.741307 0.548374 0.961110 0.029 Uiso 1 1 calc R U . . .
C00W C 0.5092(3) 1.1161(3) 0.0005(2) 0.0269(8) Uani 1 1 d . . . . .
H00W H 0.492927 1.163645 -0.054726 0.032 Uiso 1 1 calc R U . . .
C00X C 1.1340(3) 0.4529(3) 0.3737(3) 0.0289(9) Uani 1 1 d . . . . .
H00X H 1.186936 0.396968 0.368804 0.035 Uiso 1 1 calc R U . . .
C00Y C 0.8406(3) 0.7457(3) 0.1477(2) 0.0243(8) Uani 1 1 d . . . . .
C00Z C 0.9030(3) 0.4624(3) 1.0929(3) 0.0301(9) Uani 1 1 d . . . . .
H00Z H 0.964515 0.420806 1.118207 0.036 Uiso 1 1 calc R U . . .
C010 C 0.4562(3) 1.1165(3) 0.0763(2) 0.0281(9) Uani 1 1 d . . . . .
H010 H 0.395318 1.164823 0.084155 0.034 Uiso 1 1 calc R U . . .
C011 C 0.4898(3) 0.7533(3) 0.2771(3) 0.0338(10) Uani 1 1 d . . . . .
C012 C 0.5224(3) 0.7754(3) 0.5973(3) 0.0304(9) Uani 1 1 d . . . . .
H012 H 0.536803 0.741073 0.655715 0.037 Uiso 1 1 calc R U . . .
C013 C 0.4747(3) 1.0092(3) 0.2315(2) 0.0328(10) Uani 1 1 d . . . . .
H6 H 0.518869 0.944673 0.263573 0.049 Uiso 1 1 calc R U . . .
H H 0.405125 1.008786 0.241409 0.049 Uiso 1 1 calc R U . . .
HA H 0.479008 1.057315 0.251046 0.049 Uiso 1 1 calc R U . . .
C014 C 1.1296(3) 0.5019(3) 0.4236(3) 0.0309(9) Uani 1 1 d . . . . .
H014 H 1.178852 0.487428 0.460097 0.037 Uiso 1 1 calc R U . . .
C015 C 0.9406(3) 0.7638(3) 0.1310(3) 0.0281(9) Uani 1 1 d . . . . .
H01R H 0.995319 0.702957 0.131585 0.034 Uiso 1 1 calc R U . . .
H01S H 0.948639 0.779516 0.178819 0.034 Uiso 1 1 calc R U . . .
C016 C 0.6743(3) 1.0069(3) -0.0432(3) 0.0296(9) Uani 1 1 d . . . . .
H7 H 0.645675 1.013509 -0.093607 0.035 Uiso 1 1 calc R U . . .
HB H 0.716569 0.938389 -0.017447 0.035 Uiso 1 1 calc R U . . .
C017 C 0.5045(3) 0.7259(3) 0.8673(3) 0.0288(9) Uani 1 1 d . . . . .
C018 C 0.7376(3) 0.8257(3) 0.6185(3) 0.0317(9) Uani 1 1 d . . . . .
C019 C 0.9905(3) 0.5744(3) 0.3548(3) 0.0308(9) Uani 1 1 d . . . . .
H019 H 0.926760 0.618154 0.335092 0.037 Uiso 1 1 calc R U . . .
C01A C 0.8194(3) 0.7442(4) 0.8443(3) 0.0345(10) Uani 1 1 d . . . . .
C01B C 0.5849(3) 0.6090(3) 1.1329(3) 0.0336(10) Uani 1 1 d . . . . .
H4 H 0.570909 0.565421 1.113402 0.050 Uiso 1 1 calc R U . . .
HC H 0.522490 0.661291 1.136876 0.050 Uiso 1 1 calc R U . . .
HD H 0.611740 0.572290 1.189354 0.050 Uiso 1 1 calc R U . . .
C01C C 0.7482(4) 0.4970(4) 0.3705(3) 0.0364(10) Uani 1 1 d . . . . .
C01D C 0.6253(3) 0.6414(3) 0.5443(3) 0.0387(11) Uani 1 1 d . . . . .
H9 H 0.659360 0.612077 0.597912 0.046 Uiso 1 1 calc R U . . .
HE H 0.677754 0.643746 0.495723 0.046 Uiso 1 1 calc R U . . .
C01E C 1.0209(4) 0.4678(4) 0.2722(3) 0.0362(10) Uani 1 1 d . . . . .
H2 H 1.075697 0.462423 0.227004 0.054 Uiso 0.5 1 calc R U P A 1
HF H 0.958781 0.515496 0.246250 0.054 Uiso 0.5 1 calc R U P A 1
HG H 1.010912 0.404492 0.303820 0.054 Uiso 0.5 1 calc R U P A 1
C01F C 0.5220(3) 0.8125(4) 0.4586(3) 0.0417(12) Uani 1 1 d . . . . .
H10 H 0.536711 0.807242 0.403696 0.050 Uiso 1 1 calc R U . . .
C01G C 0.4226(4) 0.7035(4) 0.9382(3) 0.0413(11) Uani 1 1 d . . . . .
H01C H 0.364843 0.763869 0.932533 0.050 Uiso 0.5 1 calc R U P B 2
H01D H 0.449024 0.680433 0.994608 0.050 Uiso 0.5 1 calc R U P B 2
H01A H 0.445751 0.633319 0.973248 0.050 Uiso 0.5 1 calc R U P C 1
H01B H 0.414321 0.739419 0.976016 0.050 Uiso 0.5 1 calc R U P C 1
C01H C 0.7010(4) 0.3523(3) 0.8305(3) 0.0378(10) Uani 1 1 d . . . . .
H01E H 0.720592 0.336674 0.887881 0.045 Uiso 1 1 calc R U . . .
H01F H 0.658236 0.312991 0.837557 0.045 Uiso 1 1 calc R U . . .
C01I C 0.9539(3) 0.8449(4) 0.0470(3) 0.0366(10) Uani 1 1 d . . . . .
H01T H 0.898285 0.905658 0.045104 0.044 Uiso 1 1 calc R U . . .
H01U H 0.949326 0.828259 -0.001315 0.044 Uiso 1 1 calc R U . . .
C01J C 0.4612(3) 0.8912(4) 0.4775(3) 0.0375(11) Uani 1 1 d . . . . .
H11 H 0.424765 0.951919 0.438295 0.045 Uiso 1 1 calc R U . . .
C01K C 1.0059(4) 0.6521(4) 0.4500(3) 0.0383(11) Uani 1 1 d . . . . .
H3 H 1.017373 0.620734 0.511148 0.057 Uiso 0.5 1 calc R U P D 2
HH H 0.934071 0.687788 0.443389 0.057 Uiso 0.5 1 calc R U P D 2
HI H 1.044544 0.697390 0.421457 0.057 Uiso 0.5 1 calc R U P D 2
C01L C 0.9209(3) 0.3986(3) 0.9754(3) 0.0358(10) Uani 1 1 d . . . . .
H5 H 0.917907 0.333133 1.010610 0.054 Uiso 1 1 calc R U . . .
HJ H 0.991379 0.396424 0.960774 0.054 Uiso 1 1 calc R U . . .
HK H 0.887809 0.422810 0.922575 0.054 Uiso 1 1 calc R U . . .
C01M C 0.5677(4) 0.5786(4) 0.5467(3) 0.0462(13) Uani 1 1 d . . . . .
H12 H 0.536096 0.605946 0.492673 0.069 Uiso 1 1 calc R U . . .
HL H 0.515518 0.576235 0.594562 0.069 Uiso 1 1 calc R U . . .
HM H 0.613939 0.512726 0.554378 0.069 Uiso 1 1 calc R U . . .
C01N C 0.7947(4) 0.3249(4) 0.7734(3) 0.0395(11) Uani 1 1 d . . . . .
H01G H 0.776140 0.344920 0.715230 0.059 Uiso 1 1 calc R U . . .
H01H H 0.827621 0.254370 0.796106 0.059 Uiso 1 1 calc R U . . .
H01I H 0.840981 0.357616 0.771822 0.059 Uiso 1 1 calc R U . . .
C01O C 0.4069(4) 0.9290(4) 0.6131(3) 0.0474(13) Uani 1 1 d . . . . .
H13 H 0.336964 0.929335 0.625947 0.071 Uiso 1 1 calc R U . . .
HN H 0.408410 0.995288 0.579411 0.071 Uiso 1 1 calc R U . . .
HO H 0.438236 0.904471 0.666805 0.071 Uiso 1 1 calc R U . . .
C01P C 0.6402(3) 0.4596(3) 0.7943(3) 0.0422(12) Uani 1 1 d . . . . .
H01J H 0.629148 0.476323 0.733994 0.051 Uiso 1 1 calc R U . . .
H01K H 0.573381 0.469955 0.826812 0.051 Uiso 1 1 calc R U . . .
C01Q C 0.7385(4) 1.0714(4) -0.0717(4) 0.0483(13) Uani 1 1 d . . . . .
H8 H 0.794930 1.050511 -0.111039 0.072 Uiso 1 1 calc R U . . .
HP H 0.764655 1.067089 -0.021610 0.072 Uiso 1 1 calc R U . . .
HQ H 0.697990 1.138738 -0.101173 0.072 Uiso 1 1 calc R U . . .
C01R C 1.0542(4) 0.8623(4) 0.0354(4) 0.0517(14) Uani 1 1 d . . . . .
H01V H 1.058391 0.915533 -0.019133 0.078 Uiso 1 1 calc R U . . .
H01W H 1.109635 0.803107 0.035259 0.078 Uiso 1 1 calc R U . . .
H01X H 1.058916 0.879550 0.082742 0.078 Uiso 1 1 calc R U . . .
C01S C 0.7475(4) 0.8214(4) 0.3120(4) 0.0478(13) Uani 1 1 d . . . . .
C01T C 0.8190(5) 0.8505(4) 0.5463(3) 0.0559(16) Uani 1 1 d . . . . .
H01L H 0.884904 0.800629 0.563484 0.067 Uiso 1 1 calc R U . . .
H01M H 0.804151 0.847450 0.494080 0.067 Uiso 1 1 calc R U . . .
C01U C 0.7469(5) 0.3929(4) 0.4029(3) 0.0559(15) Uani 1 1 d . . . . .
H01Y H 0.812742 0.348790 0.425683 0.067 Uiso 1 1 calc R U . . .
HR H 0.694829 0.384831 0.451495 0.067 Uiso 1 1 calc R U . . .
C01V C 0.7275(5) 0.3604(4) 0.3398(3) 0.0513(13) Uani 1 1 d . . . . .
H01Z H 0.779811 0.366556 0.291171 0.062 Uiso 1 1 calc R U . . .
HS H 0.661348 0.403034 0.316906 0.062 Uiso 1 1 calc R U . . .
C01W C 0.3837(4) 0.7558(5) 0.3205(4) 0.0584(16) Uani 1 1 d . . . . .
H01 H 0.354669 0.726275 0.295279 0.070 Uiso 1 1 calc R U . . .
HT H 0.389106 0.715530 0.382234 0.070 Uiso 1 1 calc R U . . .
C01X C 0.8495(11) 0.8302(10) 0.8483(10) 0.034(3) Uani 0.5 1 d . . P E 2
H01N H 0.808930 0.893281 0.809221 0.041 Uiso 0.5 1 calc R U P E 2
H01O H 0.832519 0.830936 0.907293 0.041 Uiso 0.5 1 calc R U P E 2
C01Y C 0.7280(6) 0.2545(4) 0.3809(4) 0.0653(17) Uani 1 1 d . . . . .
H1 H 0.717724 0.234679 0.337249 0.098 Uiso 1 1 calc R U . . .
HU H 0.673769 0.248956 0.426881 0.098 Uiso 1 1 calc R U . . .
HV H 0.792937 0.212294 0.404651 0.098 Uiso 1 1 calc R U . . .
C01Z C 0.8273(5) 0.9497(5) 0.5247(5) 0.074(2) Uani 1 1 d . . . . .
H01P H 0.836094 0.955446 0.577738 0.089 Uiso 1 1 calc R U . . .
H01Q H 0.763969 1.000396 0.501725 0.089 Uiso 1 1 calc R U . . .
C020 C 0.338(3) 0.657(2) 0.859(2) 0.071(9) Uani 0.5 1 d . . P F 1
H02A H 0.381894 0.672885 0.806331 0.107 Uiso 0.5 1 calc R U P F 1
H02B H 0.272110 0.665140 0.844776 0.107 Uiso 0.5 1 calc R U P F 1
H02C H 0.368528 0.588860 0.895822 0.107 Uiso 0.5 1 calc R U P F 1
C021 C 0.3134(5) 0.8553(5) 0.3119(5) 0.082(2) Uani 1 1 d . . . . .
H02O H 0.312218 0.896841 0.250287 0.098 Uiso 1 1 calc R U . . .
H02P H 0.340048 0.882806 0.340943 0.098 Uiso 1 1 calc R U . . .
C022 C 0.2067(5) 0.8597(6) 0.3486(5) 0.080(2) Uani 1 1 d . . . . .
H02Q H 0.178158 0.835685 0.318349 0.121 Uiso 1 1 calc R U . . .
H02R H 0.165958 0.927022 0.341493 0.121 Uiso 1 1 calc R U . . .
H02S H 0.206696 0.819169 0.409745 0.121 Uiso 1 1 calc R U . . .
C023 C 1.0590(6) 0.7190(6) 0.4138(5) 0.0266(17) Uani 0.5 1 d . . P G 1
H02V H 1.046766 0.754650 0.352952 0.040 Uiso 0.5 1 calc R U P G 1
H02W H 1.131173 0.684375 0.419190 0.040 Uiso 0.5 1 calc R U P G 1
H02X H 1.036005 0.764896 0.443793 0.040 Uiso 0.5 1 calc R U P G 1
C024 C 0.9777(7) 0.8374(7) 0.7344(5) 0.095(3) Uani 1 1 d . . . . .
H02G H 0.932248 0.901582 0.703323 0.143 Uiso 0.5 1 calc R U P H 2
H02H H 0.964765 0.787591 0.722968 0.143 Uiso 0.5 1 calc R U P H 2
H02I H 1.047678 0.835564 0.715215 0.143 Uiso 0.5 1 calc R U P H 2
H02D H 0.979030 0.891229 0.679667 0.143 Uiso 0.5 1 calc R U P I 1
H02E H 0.969585 0.784450 0.724321 0.143 Uiso 0.5 1 calc R U P I 1
H02F H 1.040998 0.813972 0.760755 0.143 Uiso 0.5 1 calc R U P I 1
C025 C 0.3862(7) 0.6261(7) 0.9351(6) 0.036(2) Uani 0.5 1 d . . P J 2
H02J H 0.346629 0.601467 0.989541 0.043 Uiso 0.5 1 calc R U P J 2
H02K H 0.445048 0.570750 0.928811 0.043 Uiso 0.5 1 calc R U P J 2
C026 C 0.9156(7) 0.9671(7) 0.4589(7) 0.114(4) Uani 1 1 d . . . . .
H02L H 0.902722 0.970128 0.403817 0.171 Uiso 1 1 calc R U . . .
H02M H 0.977496 0.913647 0.478962 0.171 Uiso 1 1 calc R U . . .
H02N H 0.923058 1.028492 0.451551 0.171 Uiso 1 1 calc R U . . .
C027 C 0.7654(10) 0.9296(11) 0.2534(11) 0.050(3) Uani 0.5 1 d . . P K 2
H02T H 0.776954 0.938095 0.191911 0.060 Uiso 0.5 1 calc R U P K 2
H02U H 0.704150 0.982550 0.260681 0.060 Uiso 0.5 1 calc R U P K 2
C5 C 0.9610(7) 0.8193(7) 0.8236(6) 0.036(2) Uani 0.5 1 d . . P E 2
H5A H 0.978383 0.866423 0.836542 0.043 Uiso 0.5 1 calc R U P E 2
H5B H 1.003147 0.752898 0.856066 0.043 Uiso 0.5 1 calc R U P E 2
C6 C 0.8767(10) 0.8778(10) 0.8032(9) 0.060(3) Uani 0.5 1 d . . P E 1
H6A H 0.891994 0.919951 0.824325 0.072 Uiso 0.5 1 calc R U P E 1
H6B H 0.815256 0.916279 0.771684 0.072 Uiso 0.5 1 calc R U P E 1
C7 C 0.3247(8) 0.7277(10) 0.9097(7) 0.058(3) Uani 0.5 1 d . . P F 1
H7A H 0.301593 0.796535 0.871115 0.070 Uiso 0.5 1 calc R U P F 1
H7B H 0.274365 0.717316 0.959557 0.070 Uiso 0.5 1 calc R U P F 1
C1 C 0.8014(17) 0.9600(12) 0.2255(11) 0.076(6) Uani 0.5 1 d . . P K 1
H1A H 0.748810 1.004788 0.185180 0.092 Uiso 0.5 1 calc R U P K 1
H1B H 0.847364 0.910986 0.201085 0.092 Uiso 0.5 1 calc R U P K 1
C2 C 0.8537(12) 0.9362(14) 0.2804(9) 0.086(6) Uani 0.5 1 d . . P K 2
H2A H 0.920320 0.896301 0.263019 0.103 Uiso 0.5 1 calc R U P K 2
H2B H 0.848238 0.929331 0.341136 0.103 Uiso 0.5 1 calc R U P K 2
C3 C 0.872(2) 1.0281(18) 0.2342(13) 0.117(9) Uani 0.5 1 d . . P K 1
H3A H 0.871513 1.083530 0.180451 0.176 Uiso 0.5 1 calc R U P K 1
H3B H 0.941315 0.986094 0.245430 0.176 Uiso 0.5 1 calc R U P K 1
H3C H 0.840683 1.051704 0.281465 0.176 Uiso 0.5 1 calc R U P K 1
C4 C 0.8107(13) 1.0551(10) 0.2085(10) 0.068(4) Uani 0.5 1 d . . P K 2
H4A H 0.855328 1.062962 0.155572 0.101 Uiso 0.5 1 calc R U P K 2
H4B H 0.810266 1.099981 0.234154 0.101 Uiso 0.5 1 calc R U P K 2
H4C H 0.742244 1.069242 0.195370 0.101 Uiso 0.5 1 calc R U P K 2
C11 C 0.8593(11) 0.7926(10) 0.8769(9) 0.033(3) Uani 0.5 1 d . . P E 1
H11A H 0.923334 0.748011 0.902841 0.039 Uiso 0.5 1 calc R U P E 1
H11B H 0.810965 0.814112 0.921263 0.039 Uiso 0.5 1 calc R U P E 1
C23 C 0.7551(15) 0.9124(10) 0.3048(9) 0.081(6) Uani 0.5 1 d . . P K 1
H23A H 0.686532 0.956361 0.312969 0.097 Uiso 0.5 1 calc R U P K 1
H23B H 0.793951 0.899689 0.351649 0.097 Uiso 0.5 1 calc R U P K 1
C35 C 0.319(3) 0.670(3) 0.8573(15) 0.082(11) Uani 0.5 1 d . . P J 2
H35A H 0.356701 0.696898 0.803663 0.123 Uiso 0.5 1 calc R U P J 2
H35B H 0.257705 0.721266 0.865795 0.123 Uiso 0.5 1 calc R U P J 2
H35C H 0.299663 0.618362 0.854285 0.123 Uiso 0.5 1 calc R U P J 2
C8 C 0.9887(11) 0.3926(11) 0.3122(9) 0.070(4) Uani 0.5 1 d . . P L 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 O004 1.952(3) . ?
Cu01 O005 1.943(3) . ?
Cu01 O007 1.975(3) . ?
Cu01 O00A 1.937(3) . ?
Cu02 O003 1.954(3) . ?
Cu02 O006 1.963(3) . ?
Cu02 O008 1.952(3) . ?
Cu02 O00C 1.944(3) . ?
O003 C00Y 1.291(5) . ?
O004 C00T 1.289(5) . ?
O005 C018 1.272(5) . ?
O006 C01C 1.279(5) . ?
O007 C017 1.281(5) . ?
O008 C01S 1.277(6) . ?
O009 C00Y 1.231(5) . ?
O00A C01A 1.284(5) . ?
O00B C00T 1.233(5) . ?
O00C C011 1.279(5) . ?
O00D C017 1.237(5) . ?
O00E C011 1.228(5) . ?
N00F C00S 1.379(5) . ?
N00F C00U 1.470(5) . ?
N00F C00V 1.324(5) . ?
O00G C01A 1.236(6) . ?
O00H C018 1.227(5) . ?
O00I C01C 1.231(6) . ?
N00J C00Q 1.336(5) . ?
N00J C00W 1.390(5) . ?
N00J C016 1.469(5) . ?
N00K C00Q 1.323(5) . ?
N00K C010 1.375(5) . ?
N00K C013 1.463(5) . ?
N00L C00V 1.333(5) . ?
N00L C00Z 1.380(5) . ?
N00L C01L 1.460(5) . ?
N00M C012 1.321(6) . ?
N00M C01D 1.476(6) . ?
N00M C01F 1.381(5) . ?
N00N C00X 1.381(5) . ?
N00N C019 1.330(5) . ?
N00N C01E 1.467(5) . ?
N00O C012 1.334(6) . ?
N00O C01J 1.377(5) . ?
N00O C01O 1.453(6) . ?
N00P C014 1.388(5) . ?
N00P C019 1.332(5) . ?
N00P C01K 1.476(5) . ?
C00Q H00Q 0.9500 . ?
O00R C01S 1.225(7) . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.351(6) . ?
C00T C01P 1.512(7) . ?
C00U H00A 0.9900 . ?
C00U H00B 0.9900 . ?
C00U C01B 1.509(6) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C010 1.353(6) . ?
C00X H00X 0.9500 . ?
C00X C014 1.356(6) . ?
C00Y C015 1.517(6) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 C01W 1.536(7) . ?
C012 H012 0.9500 . ?
C013 H6 0.9800 . ?
C013 H 0.9800 . ?
C013 HA 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01R 0.9900 . ?
C015 H01S 0.9900 . ?
C015 C01I 1.522(6) . ?
C016 H7 0.9900 . ?
C016 HB 0.9900 . ?
C016 C01Q 1.501(7) . ?
C017 C01G 1.523(6) . ?
C018 C01T 1.537(7) . ?
C019 H019 0.9500 . ?
C01A C01X 1.616(15) . ?
C01A C11 1.438(16) . ?
C01B H4 0.9800 . ?
C01B HC 0.9800 . ?
C01B HD 0.9800 . ?
C01C C01U 1.525(7) . ?
C01D H9 0.9900 . ?
C01D HE 0.9900 . ?
C01D C01M 1.506(8) . ?
C01E H2 0.9800 . ?
C01E HF 0.9800 . ?
C01E HG 0.9800 . ?
C01E C8 1.315(17) . ?
C01F H10 0.9500 . ?
C01F C01J 1.350(7) . ?
C01G H01C 0.9900 . ?
C01G H01D 0.9900 . ?
C01G H01A 0.9900 . ?
C01G H01B 0.9900 . ?
C01G C025 1.537(11) . ?
C01G C7 1.454(11) . ?
C01H H01E 0.9900 . ?
C01H H01F 0.9900 . ?
C01H C01N 1.512(6) . ?
C01H C01P 1.522(6) . ?
C01I H01T 0.9900 . ?
C01I H01U 0.9900 . ?
C01I C01R 1.526(7) . ?
C01J H11 0.9500 . ?
C01K H3 0.9800 . ?
C01K HH 0.9800 . ?
C01K HI 0.9800 . ?
C01K C023 1.402(9) . ?
C01L H5 0.9800 . ?
C01L HJ 0.9800 . ?
C01L HK 0.9800 . ?
C01M H12 0.9800 . ?
C01M HL 0.9800 . ?
C01M HM 0.9800 . ?
C01N H01G 0.9800 . ?
C01N H01H 0.9800 . ?
C01N H01I 0.9800 . ?
C01O H13 0.9800 . ?
C01O HN 0.9800 . ?
C01O HO 0.9800 . ?
C01P H01J 0.9900 . ?
C01P H01K 0.9900 . ?
C01Q H8 0.9800 . ?
C01Q HP 0.9800 . ?
C01Q HQ 0.9800 . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01R H01X 0.9800 . ?
C01S C027 1.688(18) . ?
C01S C23 1.448(14) . ?
C01T H01L 0.9900 . ?
C01T H01M 0.9900 . ?
C01T C01Z 1.515(9) . ?
C01U H01Y 0.9900 . ?
C01U HR 0.9900 . ?
C01U C01V 1.491(8) . ?
C01V H01Z 0.9900 . ?
C01V HS 0.9900 . ?
C01V C01Y 1.538(8) . ?
C01W H01 0.9900 . ?
C01W HT 0.9900 . ?
C01W C021 1.490(9) . ?
C01X H01N 0.9900 . ?
C01X H01O 0.9900 . ?
C01X C5 1.526(17) . ?
C01Y H1 0.9800 . ?
C01Y HU 0.9800 . ?
C01Y HV 0.9800 . ?
C01Z H01P 0.9900 . ?
C01Z H01Q 0.9900 . ?
C01Z C026 1.528(10) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C020 C7 1.63(3) . ?
C021 H02O 0.9900 . ?
C021 H02P 0.9900 . ?
C021 C022 1.511(9) . ?
C022 H02Q 0.9800 . ?
C022 H02R 0.9800 . ?
C022 H02S 0.9800 . ?
C023 H02V 0.9800 . ?
C023 H02W 0.9800 . ?
C023 H02X 0.9800 . ?
C024 H02G 0.9800 . ?
C024 H02H 0.9800 . ?
C024 H02I 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C024 C5 1.417(12) . ?
C024 C6 1.753(16) . ?
C025 H02J 0.9900 . ?
C025 H02K 0.9900 . ?
C025 C35 1.59(3) . ?
C026 H02L 0.9800 . ?
C026 H02M 0.9800 . ?
C026 H02N 0.9800 . ?
C027 H02T 0.9900 . ?
C027 H02U 0.9900 . ?
C027 C2 1.497(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C11 1.486(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C3 1.80(2) . ?
C1 C23 1.41(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.74(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O004 Cu01 O007 88.06(12) . . ?
O005 Cu01 O004 90.50(12) . . ?
O005 Cu01 O007 176.06(12) . . ?
O00A Cu01 O004 174.61(12) . . ?
O00A Cu01 O005 91.09(13) . . ?
O00A Cu01 O007 90.68(13) . . ?
O003 Cu02 O006 90.93(12) . . ?
O008 Cu02 O003 89.09(13) . . ?
O008 Cu02 O006 174.98(12) . . ?
O00C Cu02 O003 174.65(12) . . ?
O00C Cu02 O006 88.54(14) . . ?
O00C Cu02 O008 91.90(14) . . ?
C00Y O003 Cu02 117.8(2) . . ?
C00T O004 Cu01 111.5(3) . . ?
C018 O005 Cu01 119.0(3) . . ?
C01C O006 Cu02 110.3(3) . . ?
C017 O007 Cu01 107.9(2) . . ?
C01S O008 Cu02 115.7(3) . . ?
C01A O00A Cu01 117.4(3) . . ?
C011 O00C Cu02 116.8(3) . . ?
C00S N00F C00U 125.3(3) . . ?
C00V N00F C00S 109.3(3) . . ?
C00V N00F C00U 125.4(3) . . ?
C00Q N00J C00W 108.7(3) . . ?
C00Q N00J C016 126.7(3) . . ?
C00W N00J C016 124.4(3) . . ?
C00Q N00K C010 109.0(3) . . ?
C00Q N00K C013 126.5(3) . . ?
C010 N00K C013 124.6(3) . . ?
C00V N00L C00Z 109.1(3) . . ?
C00V N00L C01L 124.4(3) . . ?
C00Z N00L C01L 126.4(3) . . ?
C012 N00M C01D 125.7(3) . . ?
C012 N00M C01F 109.2(4) . . ?
C01F N00M C01D 125.1(4) . . ?
C00X N00N C01E 124.6(4) . . ?
C019 N00N C00X 109.1(3) . . ?
C019 N00N C01E 126.3(3) . . ?
C012 N00O C01J 108.9(4) . . ?
C012 N00O C01O 124.8(4) . . ?
C01J N00O C01O 126.3(4) . . ?
C014 N00P C01K 124.4(4) . . ?
C019 N00P C014 109.1(4) . . ?
C019 N00P C01K 126.3(4) . . ?
N00J C00Q H00Q 125.8 . . ?
N00K C00Q N00J 108.5(3) . . ?
N00K C00Q H00Q 125.8 . . ?
N00F C00S H00S 126.5 . . ?
C00Z C00S N00F 107.0(3) . . ?
C00Z C00S H00S 126.5 . . ?
O004 C00T C01P 115.2(4) . . ?
O00B C00T O004 123.7(4) . . ?
O00B C00T C01P 121.0(4) . . ?
N00F C00U H00A 109.6 . . ?
N00F C00U H00B 109.6 . . ?
N00F C00U C01B 110.4(3) . . ?
H00A C00U H00B 108.1 . . ?
C01B C00U H00A 109.6 . . ?
C01B C00U H00B 109.6 . . ?
N00F C00V N00L 107.9(3) . . ?
N00F C00V H00V 126.0 . . ?
N00L C00V H00V 126.0 . . ?
N00J C00W H00W 126.9 . . ?
C010 C00W N00J 106.2(3) . . ?
C010 C00W H00W 126.9 . . ?
N00N C00X H00X 126.4 . . ?
C014 C00X N00N 107.1(4) . . ?
C014 C00X H00X 126.4 . . ?
O003 C00Y C015 114.2(3) . . ?
O009 C00Y O003 124.9(4) . . ?
O009 C00Y C015 120.9(4) . . ?
N00L C00Z H00Z 126.7 . . ?
C00S C00Z N00L 106.7(3) . . ?
C00S C00Z H00Z 126.7 . . ?
N00K C010 H010 126.2 . . ?
C00W C010 N00K 107.6(4) . . ?
C00W C010 H010 126.2 . . ?
O00C C011 C01W 113.6(4) . . ?
O00E C011 O00C 125.4(4) . . ?
O00E C011 C01W 121.0(4) . . ?
N00M C012 N00O 108.1(3) . . ?
N00M C012 H012 125.9 . . ?
N00O C012 H012 125.9 . . ?
N00K C013 H6 109.5 . . ?
N00K C013 H 109.5 . . ?
N00K C013 HA 109.5 . . ?
H6 C013 H 109.5 . . ?
H6 C013 HA 109.5 . . ?
H C013 HA 109.5 . . ?
N00P C014 H014 126.8 . . ?
C00X C014 N00P 106.4(4) . . ?
C00X C014 H014 126.8 . . ?
C00Y C015 H01R 108.4 . . ?
C00Y C015 H01S 108.4 . . ?
C00Y C015 C01I 115.3(3) . . ?
H01R C015 H01S 107.5 . . ?
C01I C015 H01R 108.4 . . ?
C01I C015 H01S 108.4 . . ?
N00J C016 H7 109.4 . . ?
N00J C016 HB 109.4 . . ?
N00J C016 C01Q 111.3(4) . . ?
H7 C016 HB 108.0 . . ?
C01Q C016 H7 109.4 . . ?
C01Q C016 HB 109.4 . . ?
O007 C017 C01G 115.7(4) . . ?
O00D C017 O007 123.7(4) . . ?
O00D C017 C01G 120.6(4) . . ?
O005 C018 C01T 113.8(4) . . ?
O00H C018 O005 124.9(4) . . ?
O00H C018 C01T 121.3(4) . . ?
N00N C019 N00P 108.1(4) . . ?
N00N C019 H019 125.9 . . ?
N00P C019 H019 125.9 . . ?
O00A C01A C01X 108.0(6) . . ?
O00A C01A C11 122.1(6) . . ?
O00G C01A O00A 124.4(4) . . ?
O00G C01A C01X 127.2(6) . . ?
O00G C01A C11 112.6(6) . . ?
C00U C01B H4 109.5 . . ?
C00U C01B HC 109.5 . . ?
C00U C01B HD 109.5 . . ?
H4 C01B HC 109.5 . . ?
H4 C01B HD 109.5 . . ?
HC C01B HD 109.5 . . ?
O006 C01C C01U 117.2(4) . . ?
O00I C01C O006 124.5(5) . . ?
O00I C01C C01U 118.3(4) . . ?
N00M C01D H9 109.3 . . ?
N00M C01D HE 109.3 . . ?
N00M C01D C01M 111.7(4) . . ?
H9 C01D HE 107.9 . . ?
C01M C01D H9 109.3 . . ?
C01M C01D HE 109.3 . . ?
N00N C01E H2 109.5 . . ?
N00N C01E HF 109.5 . . ?
N00N C01E HG 109.5 . . ?
H2 C01E HF 109.5 . . ?
H2 C01E HG 109.5 . . ?
HF C01E HG 109.5 . . ?
C8 C01E N00N 112.7(7) . . ?
N00M C01F H10 126.6 . . ?
C01J C01F N00M 106.8(4) . . ?
C01J C01F H10 126.6 . . ?
C017 C01G H01C 109.2 . . ?
C017 C01G H01D 109.2 . . ?
C017 C01G H01A 108.4 . . ?
C017 C01G H01B 108.4 . . ?
C017 C01G C025 111.9(5) . . ?
H01C C01G H01D 107.9 . . ?
H01A C01G H01B 107.4 . . ?
C025 C01G H01C 109.2 . . ?
C025 C01G H01D 109.2 . . ?
C7 C01G C017 115.6(5) . . ?
C7 C01G H01A 108.4 . . ?
C7 C01G H01B 108.4 . . ?
H01E C01H H01F 107.9 . . ?
C01N C01H H01E 109.1 . . ?
C01N C01H H01F 109.1 . . ?
C01N C01H C01P 112.3(4) . . ?
C01P C01H H01E 109.1 . . ?
C01P C01H H01F 109.1 . . ?
C015 C01I H01T 109.0 . . ?
C015 C01I H01U 109.0 . . ?
C015 C01I C01R 112.9(4) . . ?
H01T C01I H01U 107.8 . . ?
C01R C01I H01T 109.0 . . ?
C01R C01I H01U 109.0 . . ?
N00O C01J H11 126.5 . . ?
C01F C01J N00O 106.9(4) . . ?
C01F C01J H11 126.5 . . ?
N00P C01K H3 109.5 . . ?
N00P C01K HH 109.5 . . ?
N00P C01K HI 109.5 . . ?
H3 C01K HH 109.5 . . ?
H3 C01K HI 109.5 . . ?
HH C01K HI 109.5 . . ?
C023 C01K N00P 113.1(5) . . ?
N00L C01L H5 109.5 . . ?
N00L C01L HJ 109.5 . . ?
N00L C01L HK 109.5 . . ?
H5 C01L HJ 109.5 . . ?
H5 C01L HK 109.5 . . ?
HJ C01L HK 109.5 . . ?
C01D C01M H12 109.5 . . ?
C01D C01M HL 109.5 . . ?
C01D C01M HM 109.5 . . ?
H12 C01M HL 109.5 . . ?
H12 C01M HM 109.5 . . ?
HL C01M HM 109.5 . . ?
C01H C01N H01G 109.5 . . ?
C01H C01N H01H 109.5 . . ?
C01H C01N H01I 109.5 . . ?
H01G C01N H01H 109.5 . . ?
H01G C01N H01I 109.5 . . ?
H01H C01N H01I 109.5 . . ?
N00O C01O H13 109.5 . . ?
N00O C01O HN 109.5 . . ?
N00O C01O HO 109.5 . . ?
H13 C01O HN 109.5 . . ?
H13 C01O HO 109.5 . . ?
HN C01O HO 109.5 . . ?
C00T C01P C01H 115.5(4) . . ?
C00T C01P H01J 108.4 . . ?
C00T C01P H01K 108.4 . . ?
C01H C01P H01J 108.4 . . ?
C01H C01P H01K 108.4 . . ?
H01J C01P H01K 107.5 . . ?
C016 C01Q H8 109.5 . . ?
C016 C01Q HP 109.5 . . ?
C016 C01Q HQ 109.5 . . ?
H8 C01Q HP 109.5 . . ?
H8 C01Q HQ 109.5 . . ?
HP C01Q HQ 109.5 . . ?
C01I C01R H01V 109.5 . . ?
C01I C01R H01W 109.5 . . ?
C01I C01R H01X 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H01V C01R H01X 109.5 . . ?
H01W C01R H01X 109.5 . . ?
O008 C01S C027 103.6(6) . . ?
O008 C01S C23 122.0(8) . . ?
O00R C01S O008 124.8(6) . . ?
O00R C01S C027 130.5(6) . . ?
O00R C01S C23 112.0(8) . . ?
C018 C01T H01L 108.7 . . ?
C018 C01T H01M 108.7 . . ?
H01L C01T H01M 107.6 . . ?
C01Z C01T C018 114.0(5) . . ?
C01Z C01T H01L 108.7 . . ?
C01Z C01T H01M 108.7 . . ?
C01C C01U H01Y 108.0 . . ?
C01C C01U HR 108.0 . . ?
H01Y C01U HR 107.3 . . ?
C01V C01U C01C 117.1(4) . . ?
C01V C01U H01Y 108.0 . . ?
C01V C01U HR 108.0 . . ?
C01U C01V H01Z 109.3 . . ?
C01U C01V HS 109.3 . . ?
C01U C01V C01Y 111.6(5) . . ?
H01Z C01V HS 108.0 . . ?
C01Y C01V H01Z 109.3 . . ?
C01Y C01V HS 109.3 . . ?
C011 C01W H01 108.7 . . ?
C011 C01W HT 108.7 . . ?
H01 C01W HT 107.6 . . ?
C021 C01W C011 114.1(5) . . ?
C021 C01W H01 108.7 . . ?
C021 C01W HT 108.7 . . ?
C01A C01X H01N 108.9 . . ?
C01A C01X H01O 108.9 . . ?
H01N C01X H01O 107.8 . . ?
C5 C01X C01A 113.2(10) . . ?
C5 C01X H01N 108.9 . . ?
C5 C01X H01O 108.9 . . ?
C01V C01Y H1 109.5 . . ?
C01V C01Y HU 109.5 . . ?
C01V C01Y HV 109.5 . . ?
H1 C01Y HU 109.5 . . ?
H1 C01Y HV 109.5 . . ?
HU C01Y HV 109.5 . . ?
C01T C01Z H01P 109.2 . . ?
C01T C01Z H01Q 109.2 . . ?
C01T C01Z C026 112.0(7) . . ?
H01P C01Z H01Q 107.9 . . ?
C026 C01Z H01P 109.2 . . ?
C026 C01Z H01Q 109.2 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C7 C020 H02A 109.5 . . ?
C7 C020 H02B 109.5 . . ?
C7 C020 H02C 109.5 . . ?
C01W C021 H02O 108.6 . . ?
C01W C021 H02P 108.6 . . ?
C01W C021 C022 114.6(7) . . ?
H02O C021 H02P 107.6 . . ?
C022 C021 H02O 108.6 . . ?
C022 C021 H02P 108.6 . . ?
C021 C022 H02Q 109.5 . . ?
C021 C022 H02R 109.5 . . ?
C021 C022 H02S 109.5 . . ?
H02Q C022 H02R 109.5 . . ?
H02Q C022 H02S 109.5 . . ?
H02R C022 H02S 109.5 . . ?
C01K C023 H02V 109.5 . . ?
C01K C023 H02W 109.5 . . ?
C01K C023 H02X 109.5 . . ?
H02V C023 H02W 109.5 . . ?
H02V C023 H02X 109.5 . . ?
H02W C023 H02X 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C5 C024 H02G 109.5 . . ?
C5 C024 H02H 109.5 . . ?
C5 C024 H02I 109.5 . . ?
C6 C024 H02D 109.5 . . ?
C6 C024 H02E 109.5 . . ?
C6 C024 H02F 109.5 . . ?
C01G C025 H02J 109.5 . . ?
C01G C025 H02K 109.5 . . ?
C01G C025 C35 110.8(14) . . ?
H02J C025 H02K 108.1 . . ?
C35 C025 H02J 109.5 . . ?
C35 C025 H02K 109.5 . . ?
C01Z C026 H02L 109.5 . . ?
C01Z C026 H02M 109.5 . . ?
C01Z C026 H02N 109.5 . . ?
H02L C026 H02M 109.5 . . ?
H02L C026 H02N 109.5 . . ?
H02M C026 H02N 109.5 . . ?
C01S C027 H02T 109.4 . . ?
C01S C027 H02U 109.4 . . ?
H02T C027 H02U 108.0 . . ?
C2 C027 C01S 111.1(11) . . ?
C2 C027 H02T 109.4 . . ?
C2 C027 H02U 109.4 . . ?
C01X C5 H5A 110.3 . . ?
C01X C5 H5B 110.3 . . ?
C024 C5 C01X 107.0(9) . . ?
C024 C5 H5A 110.3 . . ?
C024 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C024 C6 H6A 109.8 . . ?
C024 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C11 C6 C024 109.4(10) . . ?
C11 C6 H6A 109.8 . . ?
C11 C6 H6B 109.8 . . ?
C01G C7 C020 106.9(17) . . ?
C01G C7 H7A 110.3 . . ?
C01G C7 H7B 110.3 . . ?
C020 C7 H7A 110.3 . . ?
C020 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
H1A C1 H1B 107.7 . . ?
C3 C1 H1A 108.9 . . ?
C3 C1 H1B 108.9 . . ?
C23 C1 H1A 108.9 . . ?
C23 C1 H1B 108.9 . . ?
C23 C1 C3 113.5(13) . . ?
C027 C2 H2A 115.0 . . ?
C027 C2 H2B 115.0 . . ?
C027 C2 C4 81.7(12) . . ?
H2A C2 H2B 112.1 . . ?
C4 C2 H2A 115.0 . . ?
C4 C2 H2B 115.0 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01A C11 C6 107.3(10) . . ?
C01A C11 H11A 110.3 . . ?
C01A C11 H11B 110.3 . . ?
C6 C11 H11A 110.3 . . ?
C6 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C01S C23 H23A 108.7 . . ?
C01S C23 H23B 108.7 . . ?
C1 C23 C01S 114.2(11) . . ?
C1 C23 H23A 108.7 . . ?
C1 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C025 C35 H35A 109.5 . . ?
C025 C35 H35B 109.5 . . ?
C025 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O004 C00T O00B -14.5(5) . . . . ?
Cu01 O004 C00T C01P 163.0(3) . . . . ?
Cu01 O005 C018 O00H -13.6(6) . . . . ?
Cu01 O005 C018 C01T 165.9(3) . . . . ?
Cu01 O007 C017 O00D -6.8(5) . . . . ?
Cu01 O007 C017 C01G 172.7(3) . . . . ?
Cu01 O00A C01A O00G -9.6(6) . . . . ?
Cu01 O00A C01A C01X 164.1(6) . . . . ?
Cu01 O00A C01A C11 -178.5(7) . . . . ?
Cu02 O003 C00Y O009 -33.8(5) . . . . ?
Cu02 O003 C00Y C015 146.6(3) . . . . ?
Cu02 O006 C01C O00I -8.9(6) . . . . ?
Cu02 O006 C01C C01U 168.7(4) . . . . ?
Cu02 O008 C01S O00R -19.3(7) . . . . ?
Cu02 O008 C01S C027 150.0(6) . . . . ?
Cu02 O008 C01S C23 173.7(9) . . . . ?
Cu02 O00C C011 O00E -5.2(7) . . . . ?
Cu02 O00C C011 C01W 175.8(4) . . . . ?
O003 C00Y C015 C01I 179.8(4) . . . . ?
O004 C00T C01P C01H 164.3(4) . . . . ?
O005 C018 C01T C01Z -136.6(5) . . . . ?
O006 C01C C01U C01V 13.5(8) . . . . ?
O007 C017 C01G C025 -91.4(6) . . . . ?
O007 C017 C01G C7 -155.2(8) . . . . ?
O008 C01S C027 C2 -166.6(10) . . . . ?
O008 C01S C23 C1 -72.0(19) . . . . ?
O009 C00Y C015 C01I 0.2(6) . . . . ?
O00A C01A C01X C5 -146.3(8) . . . . ?
O00A C01A C11 C6 -71.9(12) . . . . ?
O00B C00T C01P C01H -18.1(6) . . . . ?
O00C C011 C01W C021 119.2(6) . . . . ?
O00D C017 C01G C025 88.1(6) . . . . ?
O00D C017 C01G C7 24.3(9) . . . . ?
O00E C011 C01W C021 -59.8(8) . . . . ?
N00F C00S C00Z N00L -0.4(5) . . . . ?
O00G C01A C01X C5 27.2(14) . . . . ?
O00G C01A C11 C6 118.0(9) . . . . ?
O00H C018 C01T C01Z 42.8(8) . . . . ?
O00I C01C C01U C01V -168.7(5) . . . . ?
N00J C00W C010 N00K 0.0(5) . . . . ?
N00M C01F C01J N00O 0.2(6) . . . . ?
N00N C00X C014 N00P 0.5(5) . . . . ?
C00Q N00J C00W C010 0.1(5) . . . . ?
C00Q N00J C016 C01Q -102.8(5) . . . . ?
C00Q N00K C010 C00W -0.2(5) . . . . ?
O00R C01S C027 C2 1.8(16) . . . . ?
O00R C01S C23 C1 119.5(16) . . . . ?
C00S N00F C00U C01B -83.5(5) . . . . ?
C00S N00F C00V N00L 0.3(5) . . . . ?
C00U N00F C00S C00Z 177.5(4) . . . . ?
C00U N00F C00V N00L -177.1(4) . . . . ?
C00V N00F C00S C00Z 0.1(5) . . . . ?
C00V N00F C00U C01B 93.5(5) . . . . ?
C00V N00L C00Z C00S 0.6(5) . . . . ?
C00W N00J C00Q N00K -0.3(5) . . . . ?
C00W N00J C016 C01Q 71.0(5) . . . . ?
C00X N00N C019 N00P 0.2(5) . . . . ?
C00X N00N C01E C8 76.6(8) . . . . ?
C00Y C015 C01I C01R 177.8(4) . . . . ?
C00Z N00L C00V N00F -0.5(5) . . . . ?
C010 N00K C00Q N00J 0.3(5) . . . . ?
C011 C01W C021 C022 175.7(6) . . . . ?
C012 N00M C01D C01M 99.7(5) . . . . ?
C012 N00M C01F C01J -0.7(6) . . . . ?
C012 N00O C01J C01F 0.3(6) . . . . ?
C013 N00K C00Q N00J -178.2(4) . . . . ?
C013 N00K C010 C00W 178.3(4) . . . . ?
C014 N00P C019 N00N 0.1(5) . . . . ?
C014 N00P C01K C023 72.5(7) . . . . ?
C016 N00J C00Q N00K 174.4(4) . . . . ?
C016 N00J C00W C010 -174.7(4) . . . . ?
C017 C01G C025 C35 -73.4(16) . . . . ?
C017 C01G C7 C020 65.9(15) . . . . ?
C018 C01T C01Z C026 174.6(6) . . . . ?
C019 N00N C00X C014 -0.4(5) . . . . ?
C019 N00N C01E C8 -101.1(8) . . . . ?
C019 N00P C014 C00X -0.3(5) . . . . ?
C019 N00P C01K C023 -103.4(6) . . . . ?
C01A C01X C5 C024 69.8(11) . . . . ?
C01C C01U C01V C01Y -179.8(5) . . . . ?
C01D N00M C012 N00O -177.4(4) . . . . ?
C01D N00M C01F C01J 177.6(4) . . . . ?
C01E N00N C00X C014 -178.4(4) . . . . ?
C01E N00N C019 N00P 178.2(4) . . . . ?
C01F N00M C012 N00O 0.9(5) . . . . ?
C01F N00M C01D C01M -78.3(6) . . . . ?
C01J N00O C012 N00M -0.7(5) . . . . ?
C01K N00P C014 C00X -176.9(4) . . . . ?
C01K N00P C019 N00N 176.5(4) . . . . ?
C01L N00L C00V N00F 178.5(4) . . . . ?
C01L N00L C00Z C00S -178.4(4) . . . . ?
C01N C01H C01P C00T -70.8(6) . . . . ?
C01O N00O C012 N00M 179.3(5) . . . . ?
C01O N00O C01J C01F -179.7(5) . . . . ?
C01S C027 C2 C4 -173.6(10) . . . . ?
C024 C6 C11 C01A -70.0(11) . . . . ?
C3 C1 C23 C01S -147.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cb4_cu_5fold
_database_code_depnum_ccdc_archive 'CCDC 2289139'
loop_
_audit_author_name
_audit_author_address
'Peter Nockemann'
;Queens University Belfast
United Kingdom
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2014-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H60 Cu O8, C32 H58 Cu O8, 4(C6 H11 N2)'
_chemical_formula_sum            'C88 H162 Cu2 N8 O16'
_chemical_formula_weight         1715.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.1050(4)
_cell_length_b                   17.4308(6)
_cell_length_c                   18.9701(6)
_cell_angle_alpha                63.412(3)
_cell_angle_beta                 86.315(2)
_cell_angle_gamma                76.256(3)
_cell_volume                     4907.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30696
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      72.4390
_cell_measurement_theta_min      4.3000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.1593
_exptl_crystal_size_min          0.1484
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            84986
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         4.991
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0244
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   11.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   77.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -30.00   62.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega   11.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   19.0000  -60.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00  102.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   57.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -99.0000  -90.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  125.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   92.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 16 omega   40.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   90.0000 138

#__ type_ start__ end____ width___ exp.time_
 19 omega   19.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   37.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 20 omega   11.00  105.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   19.0000  120.0000 94

#__ type_ start__ end____ width___ exp.time_
 21 omega   11.00  103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   77.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 22 omega    8.00   40.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   83.0000  -76.5449 32

#__ type_ start__ end____ width___ exp.time_
 23 omega   55.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748 -178.0000 -120.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 25 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 26 omega   76.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 27 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 28 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   73.0000 -110.5914 89

#__ type_ start__ end____ width___ exp.time_
 30 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 31 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 32 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
 33 omega   92.00  176.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
 34 omega   57.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  178.0000   60.0000 50

#__ type_ start__ end____ width___ exp.time_
 35 omega  -29.00   51.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  -57.0000  150.0000 80

#__ type_ start__ end____ width___ exp.time_
 36 omega    9.00   46.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   81.0000   50.9309 37

#__ type_ start__ end____ width___ exp.time_
 37 omega    7.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748   86.0000 -172.3279 28

#__ type_ start__ end____ width___ exp.time_
 38 omega   57.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5748  178.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 39 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 40 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 88

#__ type_ start__ end____ width___ exp.time_
 41 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 82

#__ type_ start__ end____ width___ exp.time_
 43 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 44 omega   91.00  173.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 45 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000    0.0000 88

#__ type_ start__ end____ width___ exp.time_
 46 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 47 omega   89.00  177.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 48 omega   83.00  174.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -180.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0800296000
_diffrn_orient_matrix_UB_12      -0.0019524000
_diffrn_orient_matrix_UB_13      -0.0420563000
_diffrn_orient_matrix_UB_21      0.0460982000
_diffrn_orient_matrix_UB_22      -0.0245030000
_diffrn_orient_matrix_UB_23      0.0771186000
_diffrn_orient_matrix_UB_31      0.0093503000
_diffrn_orient_matrix_UB_32      -0.0986389000
_diffrn_orient_matrix_UB_33      0.0234631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14448
_reflns_number_total             17300
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33t (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:01:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.762
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         17300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.1030
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+37.0892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2727
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C95(H95A,H95B), C103(H10C,H10D), C45(H45A,H45B), C78(H78A,H78B), C111(H11D,
 H11E), C5(H5A,H5B), C46(H46A,H46B), C15(H15A,H15B), C25(H25A,H25B), C55(H55A,
 H55B), C65(H65A,H65B), C6(H6A,H6B), C47(H47A,H47B), C35(H35A,H35B), C7(H7A,
 H7B), C84(H84A,H84B), C16(H16A,H16B), C28(H28A,H28B), C17(H17A,H17B), C27(H27A,
 H27B), C83(H83A,H83B), C26(H26A,H26B), C67(H67A,H67B), C8(H8A,H8B), C85(H85A,
 H85B), C66(H66A,H66B), C69(H69A,H69B), C48(H48A,H48B), C56(H56A,H56B),
 C59(H59A,H59B), C68(H68A,H68B), C19(H19A,H19B), C18(H18A,H18B), C29(H29A,H29B),
  C9(H9A,H9B), C60(H60A,H60B), C49(H49A,H49B), C70(H70A,H70B), C30(H30A,H30B),
 C20(H20A,H20B), C86(H86A,H86B), C10(H10A,H10B), C36(H36A,H36B), C39(H39A,H39B),
  C87(H87A,H87B), C88(H88A,H88B), C50(H50A,H50B), C37(H37A,H37B), C38(H38A,
 H38B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C91(H91), C94(H94), C76(H76), C99(H99), C74(H74), C92(H92), C77(H77),
 C102(H102), C100(H100), C107(H107), C108(H108), C110(H110), C58(H58), C57(H57)
2.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C97(H97A,H97B,H97C), C105(H10E,H10F,H10G), C113(H11F,
 H11G,H11H), C104(H10H,H10I,H10J), C96(H96A,H96B,H96C), C79(H79A,H79B,H79C),
 C112(H11I,H11J,H11K), C61(H61A,H61B,H61C), C41(H41A,H41B,H41C), C31(H31A,H31B,
 H31C), C71(H71A,H71B,H71C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C51(H51A,
 H51B,H51C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25777(4) 0.71554(5) 0.56181(5) 0.0255(2) Uani 1 1 d . . . . .
Cu2 Cu 0.24091(4) 0.29390(6) 0.41786(6) 0.0319(2) Uani 1 1 d . . . . .
O12 O 0.2865(2) 0.8224(2) 0.4836(2) 0.0295(8) Uani 1 1 d . . . . .
O22 O 0.2363(2) 0.6049(2) 0.6408(2) 0.0315(9) Uani 1 1 d . . . . .
O32 O 0.3175(2) 0.2626(3) 0.5034(3) 0.0371(10) Uani 1 1 d . . . . .
O42 O 0.2733(2) 0.7457(3) 0.6472(2) 0.0308(9) Uani 1 1 d . . . . .
O23 O 0.3625(2) 0.1257(3) 0.5157(3) 0.0382(10) Uani 1 1 d . . . . .
O52 O 0.2335(2) 0.6860(2) 0.4793(3) 0.0327(9) Uani 1 1 d . . . . .
O62 O 0.1634(2) 0.2379(3) 0.4893(3) 0.0424(11) Uani 1 1 d . . . . .
O72 O 0.1703(2) 0.3163(3) 0.3282(3) 0.0427(11) Uani 1 1 d . . . . .
O33 O 0.1433(2) 0.8129(3) 0.6172(3) 0.0451(11) Uani 1 1 d . . . . .
O43 O 0.1294(2) 0.8016(3) 0.4244(3) 0.0429(11) Uani 1 1 d . . . . .
O53 O 0.1283(3) 0.3458(3) 0.5265(3) 0.0445(11) Uani 1 1 d . . . . .
O63 O 0.2655(2) 0.2011(3) 0.3352(3) 0.0465(12) Uani 1 1 d . . . . .
N73 N 0.0584(3) 0.0182(3) 0.4136(3) 0.0285(10) Uani 1 1 d . . . . .
O89 O 0.2169(3) 0.4706(3) 0.3531(3) 0.0489(12) Uani 1 1 d . . . . .
O3 O 0.4027(3) 0.7443(3) 0.4637(3) 0.0425(11) Uani 1 1 d . . . . .
N90 N 0.4879(2) 0.7755(3) 0.6326(3) 0.0269(10) Uani 1 1 d . . . . .
O81 O 0.3101(2) 0.3636(3) 0.3421(3) 0.0405(10) Uani 1 1 d . . . . .
O13 O 0.3659(2) 0.5456(3) 0.6388(3) 0.0475(12) Uani 1 1 d . . . . .
N75 N 0.1620(2) 0.0275(3) 0.4661(3) 0.0272(10) Uani 1 1 d . . . . .
N98 N 0.9739(3) 0.4025(3) 0.3825(3) 0.0326(11) Uani 1 1 d . . . . .
N93 N 0.5246(3) 0.8916(3) 0.6187(3) 0.0286(10) Uani 1 1 d . . . . .
N109 N 0.6544(3) 0.5205(3) 0.5203(3) 0.0365(12) Uani 1 1 d . . . . .
N101 N 1.0058(3) 0.5145(3) 0.3831(3) 0.0341(12) Uani 1 1 d . . . . .
N106 N 0.5605(3) 0.4541(3) 0.5782(3) 0.0364(12) Uani 1 1 d . . . . .
C91 C 0.4201(3) 0.8439(4) 0.6079(4) 0.0307(12) Uani 1 1 d . . . . .
H91 H 0.3685 0.8405 0.5988 0.037 Uiso 1 1 calc R . . . .
C94 C 0.5503(3) 0.8060(4) 0.6385(3) 0.0281(12) Uani 1 1 d . . . . .
H94 H 0.6030 0.7730 0.6538 0.034 Uiso 1 1 calc R . . . .
C76 C 0.1052(3) 0.1059(4) 0.4456(4) 0.0308(13) Uani 1 1 d . . . . .
H76 H 0.1107 0.1537 0.4528 0.037 Uiso 1 1 calc R . . . .
C54 C 0.1242(3) 0.2737(4) 0.5318(4) 0.0340(14) Uani 1 1 d . . . . .
C99 C 0.9094(3) 0.4434(4) 0.4102(5) 0.0429(16) Uani 1 1 d . . . . .
H99 H 0.8613 0.4259 0.4258 0.051 Uiso 1 1 calc R . . . .
C74 C 0.1327(3) -0.0242(4) 0.4458(4) 0.0293(12) Uani 1 1 d . . . . .
H74 H 0.1594 -0.0804 0.4528 0.035 Uiso 1 1 calc R . . . .
C95 C 0.4896(3) 0.6837(4) 0.6507(4) 0.0332(13) Uani 1 1 d . . . . .
H95A H 0.5436 0.6548 0.6444 0.040 Uiso 1 1 calc R . . . .
H95B H 0.4536 0.6837 0.6133 0.040 Uiso 1 1 calc R . . . .
C24 C 0.3624(3) 0.1848(4) 0.5350(4) 0.0305(13) Uani 1 1 d . . . . .
C92 C 0.4425(3) 0.9168(4) 0.5992(4) 0.0323(13) Uani 1 1 d . . . . .
H92 H 0.4095 0.9730 0.5832 0.039 Uiso 1 1 calc R . . . .
C44 C 0.1807(3) 0.7387(4) 0.4235(4) 0.0340(13) Uani 1 1 d . . . . .
C77 C 0.0404(3) 0.1003(4) 0.4134(4) 0.0334(13) Uani 1 1 d . . . . .
H77 H -0.0074 0.1432 0.3945 0.040 Uiso 1 1 calc R . . . .
C34 C 0.2048(4) 0.7860(4) 0.6606(4) 0.0365(14) Uani 1 1 d . . . . .
C102 C 1.0312(3) 0.4466(4) 0.3664(4) 0.0345(14) Uani 1 1 d . . . . .
H102 H 1.0810 0.4324 0.3468 0.041 Uiso 1 1 calc R . . . .
C100 C 0.9292(3) 0.5132(4) 0.4104(5) 0.0428(16) Uani 1 1 d . . . . .
H100 H 0.8970 0.5535 0.4260 0.051 Uiso 1 1 calc R . . . .
C107 C 0.5373(4) 0.5387(4) 0.5725(4) 0.0380(15) Uani 1 1 d . . . . .
H107 H 0.4900 0.5625 0.5898 0.046 Uiso 1 1 calc R . . . .
C103 C 0.9766(3) 0.3256(4) 0.3680(4) 0.0397(16) Uani 1 1 d . . . . .
H10C H 0.9438 0.2886 0.4051 0.048 Uiso 1 1 calc R . . . .
H10D H 1.0316 0.2908 0.3754 0.048 Uiso 1 1 calc R . . . .
C14 C 0.2982(3) 0.5416(4) 0.6650(4) 0.0348(13) Uani 1 1 d . . . . .
C4 C 0.3488(3) 0.8135(4) 0.4434(4) 0.0316(13) Uani 1 1 d . . . . .
C80 C 0.2400(3) 0.0053(4) 0.5067(4) 0.0364(14) Uani 1 1 d . . . . .
H80A H 0.2634 0.0556 0.4842 0.055 Uiso 1 1 calc GR . . . .
H80B H 0.2752 -0.0430 0.5006 0.055 Uiso 1 1 calc GR . . . .
H80C H 0.2326 -0.0112 0.5617 0.055 Uiso 1 1 calc GR . . . .
C45 C 0.1874(3) 0.7199(4) 0.3519(4) 0.0351(13) Uani 1 1 d . . . . .
H45A H 0.2408 0.7231 0.3320 0.042 Uiso 1 1 calc R . . . .
H45B H 0.1823 0.6600 0.3689 0.042 Uiso 1 1 calc R . . . .
C108 C 0.5963(4) 0.5796(4) 0.5374(4) 0.0392(15) Uani 1 1 d . . . . .
H108 H 0.5980 0.6367 0.5266 0.047 Uiso 1 1 calc R . . . .
C110 C 0.6310(3) 0.4457(4) 0.5453(4) 0.0363(14) Uani 1 1 d . . . . .
H110 H 0.6593 0.3956 0.5406 0.044 Uiso 1 1 calc R . . . .
C78 C 0.0070(3) -0.0130(4) 0.3784(4) 0.0355(14) Uani 1 1 d . . . . .
H78A H -0.0487 0.0045 0.3897 0.043 Uiso 1 1 calc R . . . .
H78B H 0.0221 -0.0770 0.4018 0.043 Uiso 1 1 calc R . . . .
C111 C 0.5192(4) 0.3828(4) 0.6226(4) 0.0419(15) Uani 1 1 d . . . . .
H11D H 0.5338 0.3379 0.6041 0.050 Uiso 1 1 calc R . . . .
H11E H 0.4613 0.4059 0.6149 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3509(3) 0.8919(4) 0.3649(4) 0.0347(13) Uani 1 1 d . . . . .
H5A H 0.4064 0.8939 0.3519 0.042 Uiso 1 1 calc R . . . .
H5B H 0.3245 0.9459 0.3681 0.042 Uiso 1 1 calc R . . . .
C97 C 0.5757(3) 0.9484(4) 0.6181(4) 0.0369(14) Uani 1 1 d . . . . .
H97A H 0.5634 0.9628 0.6615 0.055 Uiso 1 1 calc GR . . . .
H97B H 0.5658 1.0016 0.5694 0.055 Uiso 1 1 calc GR . . . .
H97C H 0.6313 0.9180 0.6230 0.055 Uiso 1 1 calc GR . . . .
C46 C 0.1254(4) 0.7819(5) 0.2847(4) 0.0405(15) Uani 1 1 d . . . . .
H46A H 0.1281 0.8422 0.2695 0.049 Uiso 1 1 calc R . . . .
H46B H 0.0720 0.7758 0.3033 0.049 Uiso 1 1 calc R . . . .
C64 C 0.2031(3) 0.2590(5) 0.3038(4) 0.0420(15) Uani 1 1 d . . . . .
C15 C 0.2847(4) 0.4541(5) 0.7322(4) 0.0479(17) Uani 1 1 d . . . . .
H15A H 0.2281 0.4609 0.7438 0.058 Uiso 1 1 calc R . . . .
H15B H 0.2995 0.4078 0.7153 0.058 Uiso 1 1 calc R . . . .
C25 C 0.4208(3) 0.1673(4) 0.6007(4) 0.0358(14) Uani 1 1 d . . . . .
H25A H 0.4417 0.1040 0.6299 0.043 Uiso 1 1 calc R . . . .
H25B H 0.4659 0.1931 0.5770 0.043 Uiso 1 1 calc R . . . .
C105 C 1.0499(4) 0.5807(5) 0.3730(5) 0.0515(19) Uani 1 1 d . . . . .
H10E H 1.1058 0.5597 0.3665 0.077 Uiso 1 1 calc GR . . . .
H10F H 1.0448 0.5914 0.4187 0.077 Uiso 1 1 calc GR . . . .
H10G H 1.0281 0.6346 0.3271 0.077 Uiso 1 1 calc GR . . . .
C82 C 0.2779(4) 0.4459(4) 0.3227(4) 0.0428(16) Uani 1 1 d . . . . .
C55 C 0.0712(4) 0.2202(5) 0.5911(5) 0.0480(18) Uani 1 1 d . . . . .
H55A H 0.0195 0.2588 0.5900 0.058 Uiso 1 1 calc R . . . .
H55B H 0.0617 0.1763 0.5765 0.058 Uiso 1 1 calc R . . . .
C65 C 0.1617(4) 0.2664(5) 0.2316(5) 0.0508(18) Uani 1 1 d . . . . .
H65A H 0.1040 0.2766 0.2380 0.061 Uiso 1 1 calc R . . . .
H65B H 0.1719 0.3173 0.1855 0.061 Uiso 1 1 calc R . . . .
C113 C 0.7293(4) 0.5380(5) 0.4813(4) 0.0435(16) Uani 1 1 d . . . . .
H11F H 0.7174 0.5772 0.4262 0.065 Uiso 1 1 calc GR . . . .
H11G H 0.7646 0.4835 0.4870 0.065 Uiso 1 1 calc GR . . . .
H11H H 0.7550 0.5647 0.5050 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.3086(4) 0.8848(4) 0.3010(4) 0.0430(15) Uani 1 1 d . . . . .
H6A H 0.3316 0.8273 0.3030 0.052 Uiso 1 1 calc R . . . .
H6B H 0.2523 0.8875 0.3129 0.052 Uiso 1 1 calc R . . . .
C47 C 0.1378(4) 0.7643(5) 0.2126(4) 0.0461(16) Uani 1 1 d . . . . .
H47A H 0.1906 0.7722 0.1930 0.055 Uiso 1 1 calc R . . . .
H47B H 0.1365 0.7036 0.2279 0.055 Uiso 1 1 calc R . . . .
C104 C 0.9453(4) 0.3569(5) 0.2846(5) 0.0480(17) Uani 1 1 d . . . . .
H10H H 0.9783 0.3928 0.2480 0.072 Uiso 1 1 calc GR . . . .
H10I H 0.8908 0.3909 0.2776 0.072 Uiso 1 1 calc GR . . . .
H10J H 0.9469 0.3068 0.2752 0.072 Uiso 1 1 calc GR . . . .
C96 C 0.4651(4) 0.6323(4) 0.7329(5) 0.0484(17) Uani 1 1 d . . . . .
H96A H 0.4110 0.6595 0.7389 0.073 Uiso 1 1 calc GR . . . .
H96B H 0.5009 0.6315 0.7703 0.073 Uiso 1 1 calc GR . . . .
H96C H 0.4677 0.5729 0.7420 0.073 Uiso 1 1 calc GR . . . .
C35 C 0.1992(6) 0.7990(6) 0.7347(5) 0.073(3) Uani 1 1 d . . . . .
H35A H 0.1933 0.8613 0.7187 0.087 Uiso 1 1 calc R . . . .
H35B H 0.1499 0.7840 0.7593 0.087 Uiso 1 1 calc R . . . .
C79 C 0.0144(5) 0.0236(5) 0.2909(5) 0.0542(19) Uani 1 1 d . . . . .
H79A H 0.0023 0.0869 0.2679 0.081 Uiso 1 1 calc GR . . . .
H79B H -0.0227 0.0055 0.2691 0.081 Uiso 1 1 calc GR . . . .
H79C H 0.0684 0.0020 0.2796 0.081 Uiso 1 1 calc GR . . . .
C7 C 0.3130(4) 0.9541(5) 0.2183(4) 0.0454(16) Uani 1 1 d . . . . .
H7A H 0.3687 0.9479 0.2035 0.055 Uiso 1 1 calc R . . . .
H7B H 0.2944 1.0121 0.2165 0.055 Uiso 1 1 calc R . . . .
C84 C 0.3093(5) 0.5098(6) 0.1832(5) 0.062(2) Uani 1 1 d . . . . .
H84A H 0.3333 0.4505 0.1898 0.075 Uiso 1 1 calc R . . . .
H84B H 0.3390 0.5492 0.1441 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3350(4) 0.4276(5) 0.8066(4) 0.0512(18) Uani 1 1 d . . . . .
H16A H 0.3282 0.3707 0.8464 0.061 Uiso 1 1 calc R . . . .
H16B H 0.3915 0.4214 0.7945 0.061 Uiso 1 1 calc R . . . .
C112 C 0.5435(5) 0.3437(6) 0.7081(5) 0.062(2) Uani 1 1 d . . . . .
H11I H 0.6007 0.3202 0.7153 0.094 Uiso 1 1 calc GR . . . .
H11J H 0.5165 0.2973 0.7379 0.094 Uiso 1 1 calc GR . . . .
H11K H 0.5289 0.3885 0.7259 0.094 Uiso 1 1 calc GR . . . .
C28 C 0.3978(5) 0.1906(5) 0.7961(5) 0.0559(19) Uani 1 1 d . . . . .
H28A H 0.3947 0.2531 0.7769 0.067 Uiso 1 1 calc R . . . .
H28B H 0.3433 0.1823 0.8029 0.067 Uiso 1 1 calc R . . . .
C17 C 0.3116(5) 0.4941(5) 0.8391(5) 0.0509(17) Uani 1 1 d . . . . .
H17A H 0.2560 0.4977 0.8539 0.061 Uiso 1 1 calc R . . . .
H17B H 0.3151 0.5517 0.7981 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4357(5) 0.1622(5) 0.7345(5) 0.0501(17) Uani 1 1 d . . . . .
H27A H 0.4456 0.0985 0.7566 0.060 Uiso 1 1 calc R . . . .
H27B H 0.4874 0.1779 0.7226 0.060 Uiso 1 1 calc R . . . .
C83 C 0.3175(4) 0.5125(5) 0.2577(5) 0.0546(19) Uani 1 1 d . . . . .
H83A H 0.2926 0.5713 0.2519 0.066 Uiso 1 1 calc R . . . .
H83B H 0.3742 0.4997 0.2721 0.066 Uiso 1 1 calc R . . . .
C26 C 0.3849(4) 0.2030(4) 0.6584(4) 0.0433(15) Uani 1 1 d . . . . .
H26A H 0.3791 0.2664 0.6335 0.052 Uiso 1 1 calc R . . . .
H26B H 0.3316 0.1918 0.6705 0.052 Uiso 1 1 calc R . . . .
C67 C 0.1459(5) 0.1932(5) 0.1449(5) 0.0559(19) Uani 1 1 d . . . . .
H67A H 0.1584 0.1355 0.1459 0.067 Uiso 1 1 calc R . . . .
H67B H 0.0883 0.2094 0.1499 0.067 Uiso 1 1 calc R . . . .
C8 C 0.2625(5) 0.9473(5) 0.1591(5) 0.0556(19) Uani 1 1 d . . . . .
H8A H 0.2767 0.8869 0.1663 0.067 Uiso 1 1 calc R . . . .
H8B H 0.2062 0.9602 0.1709 0.067 Uiso 1 1 calc R . . . .
C85 C 0.2219(5) 0.5361(6) 0.1525(5) 0.060(2) Uani 1 1 d . . . . .
H85A H 0.1918 0.4981 0.1925 0.071 Uiso 1 1 calc R . . . .
H85B H 0.1986 0.5962 0.1440 0.071 Uiso 1 1 calc R . . . .
C66 C 0.1889(5) 0.1859(5) 0.2168(5) 0.0557(19) Uani 1 1 d . . . . .
H66A H 0.1797 0.1348 0.2632 0.067 Uiso 1 1 calc R . . . .
H66B H 0.2465 0.1763 0.2094 0.067 Uiso 1 1 calc R . . . .
C69 C 0.1230(6) 0.2656(6) -0.0044(5) 0.064(2) Uani 1 1 d . . . . .
H69A H 0.0656 0.2803 0.0024 0.077 Uiso 1 1 calc R . . . .
H69B H 0.1360 0.2078 -0.0035 0.077 Uiso 1 1 calc R . . . .
C48 C 0.0741(5) 0.8251(6) 0.1472(5) 0.061(2) Uani 1 1 d . . . . .
H48A H 0.0221 0.8137 0.1662 0.073 Uiso 1 1 calc R . . . .
H48B H 0.0725 0.8856 0.1357 0.073 Uiso 1 1 calc R . . . .
C56 C 0.1082(5) 0.1758(7) 0.6714(6) 0.085(3) Uani 1 1 d . . . . .
H56A H 0.0714 0.1445 0.7079 0.102 Uiso 1 1 calc R . . . .
H56B H 0.1169 0.2198 0.6861 0.102 Uiso 1 1 calc R . . . .
C59 C 0.3014(6) -0.0117(6) 0.7294(7) 0.081(3) Uani 1 1 d . . . . .
H59A H 0.2952 -0.0595 0.7188 0.097 Uiso 1 1 calc R . . . .
H59B H 0.3302 0.0246 0.6865 0.097 Uiso 1 1 calc R . . . .
C61 C 0.4340(7) -0.1006(10) 0.8001(7) 0.111(5) Uani 1 1 d . . . . .
H61A H 0.4575 -0.0654 0.7528 0.166 Uiso 1 1 calc GR . . . .
H61B H 0.4303 -0.1542 0.7992 0.166 Uiso 1 1 calc GR . . . .
H61C H 0.4670 -0.1144 0.8452 0.166 Uiso 1 1 calc GR . . . .
C41 C 0.3852(9) 0.7434(11) 1.1009(8) 0.127(5) Uani 1 1 d . . . . .
H41A H 0.3604 0.8051 1.0813 0.190 Uiso 1 1 calc GR . . . .
H41B H 0.4376 0.7312 1.1244 0.190 Uiso 1 1 calc GR . . . .
H41C H 0.3524 0.7096 1.1399 0.190 Uiso 1 1 calc GR . . . .
C68 C 0.1670(5) 0.2590(6) 0.0652(5) 0.063(2) Uani 1 1 d . . . . .
H68A H 0.1551 0.3168 0.0641 0.076 Uiso 1 1 calc R . . . .
H68B H 0.2245 0.2425 0.0596 0.076 Uiso 1 1 calc R . . . .
C19 C 0.3547(6) 0.3910(6) 0.9854(5) 0.062(2) Uani 1 1 d . . . . .
H19A H 0.3700 0.3395 0.9755 0.075 Uiso 1 1 calc R . . . .
H19B H 0.2983 0.3984 0.9976 0.075 Uiso 1 1 calc R . . . .
C18 C 0.3650(5) 0.4713(6) 0.9115(5) 0.062(2) Uani 1 1 d . . . . .
H18A H 0.4210 0.4620 0.8979 0.074 Uiso 1 1 calc R . . . .
H18B H 0.3534 0.5217 0.9230 0.074 Uiso 1 1 calc R . . . .
C29 C 0.4433(6) 0.1408(5) 0.8755(5) 0.062(2) Uani 1 1 d . . . . .
H29A H 0.4419 0.0791 0.8967 0.074 Uiso 1 1 calc R . . . .
H29B H 0.4993 0.1441 0.8676 0.074 Uiso 1 1 calc R . . . .
C9 C 0.2717(5) 1.0076(6) 0.0738(5) 0.064(2) Uani 1 1 d . . . . .
H9A H 0.3268 0.9917 0.0601 0.077 Uiso 1 1 calc R . . . .
H9B H 0.2613 1.0678 0.0668 0.077 Uiso 1 1 calc R . . . .
C60 C 0.3520(7) -0.0506(10) 0.8051(8) 0.103(4) Uani 1 1 d . . . . .
H60A H 0.3568 -0.0034 0.8172 0.124 Uiso 1 1 calc R . . . .
H60B H 0.3251 -0.0897 0.8478 0.124 Uiso 1 1 calc R . . . .
C49 C 0.0863(6) 0.8165(6) 0.0712(5) 0.063(2) Uani 1 1 d . . . . .
H49A H 0.1382 0.8281 0.0518 0.076 Uiso 1 1 calc R . . . .
H49B H 0.0875 0.7563 0.0822 0.076 Uiso 1 1 calc R . . . .
C70 C 0.1406(7) 0.3318(7) -0.0848(6) 0.079(3) Uani 1 1 d . . . . .
H70A H 0.1975 0.3155 -0.0931 0.095 Uiso 1 1 calc R . . . .
H70B H 0.1300 0.3892 -0.0853 0.095 Uiso 1 1 calc R . . . .
C30 C 0.4121(7) 0.1730(6) 0.9354(5) 0.074(3) Uani 1 1 d . . . . .
H30A H 0.3552 0.1736 0.9408 0.088 Uiso 1 1 calc R . . . .
H30B H 0.4173 0.2333 0.9161 0.088 Uiso 1 1 calc R . . . .
C20 C 0.4047(6) 0.3748(7) 1.0565(6) 0.077(3) Uani 1 1 d . . . . .
H20A H 0.3928 0.4278 1.0639 0.093 Uiso 1 1 calc R . . . .
H20B H 0.4615 0.3619 1.0464 0.093 Uiso 1 1 calc R . . . .
C86 C 0.2126(6) 0.5300(7) 0.0763(6) 0.077(3) Uani 1 1 d . . . . .
H86A H 0.2482 0.5617 0.0384 0.092 Uiso 1 1 calc R . . . .
H86B H 0.2295 0.4686 0.0865 0.092 Uiso 1 1 calc R . . . .
C31 C 0.4554(7) 0.1176(6) 1.0166(6) 0.085(3) Uani 1 1 d . . . . .
H31A H 0.5112 0.1194 1.0125 0.127 Uiso 1 1 calc GR . . . .
H31B H 0.4509 0.0577 1.0363 0.127 Uiso 1 1 calc GR . . . .
H31C H 0.4312 0.1409 1.0522 0.127 Uiso 1 1 calc GR . . . .
C10 C 0.2143(6) 1.0026(7) 0.0183(5) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.2250 0.9423 0.0255 0.096 Uiso 1 1 calc R . . . .
H10B H 0.1594 1.0180 0.0326 0.096 Uiso 1 1 calc R . . . .
C36 C 0.2617(7) 0.7526(8) 0.7921(7) 0.090(3) Uani 1 1 d . . . . .
H36A H 0.3095 0.7747 0.7719 0.107 Uiso 1 1 calc R . . . .
H36B H 0.2739 0.6908 0.8036 0.107 Uiso 1 1 calc R . . . .
C39 C 0.3133(8) 0.7439(7) 0.9902(6) 0.092(4) Uani 1 1 d . . . . .
H39A H 0.2908 0.8064 0.9728 0.110 Uiso 1 1 calc R . . . .
H39B H 0.2767 0.7122 1.0268 0.110 Uiso 1 1 calc R . . . .
C87 C 0.1281(7) 0.5666(7) 0.0406(6) 0.087(3) Uani 1 1 d . . . . .
H87A H 0.1115 0.6285 0.0288 0.104 Uiso 1 1 calc R . . . .
H87B H 0.0921 0.5359 0.0787 0.104 Uiso 1 1 calc R . . . .
C71 C 0.0923(7) 0.3395(8) -0.1529(6) 0.088(3) Uani 1 1 d . . . . .
H71A H 0.1030 0.3866 -0.2010 0.133 Uiso 1 1 calc GR . . . .
H71B H 0.0359 0.3515 -0.1436 0.133 Uiso 1 1 calc GR . . . .
H71C H 0.1074 0.2851 -0.1572 0.133 Uiso 1 1 calc GR . . . .
C88 C 0.1207(7) 0.5571(8) -0.0355(6) 0.095(4) Uani 1 1 d . . . . .
H88A H 0.1601 0.5832 -0.0717 0.114 Uiso 1 1 calc R . . . .
H88B H 0.1326 0.4950 -0.0227 0.114 Uiso 1 1 calc R . . . .
C11 C 0.2216(7) 1.0627(9) -0.0677(6) 0.100(4) Uani 1 1 d . . . . .
H11A H 0.1833 1.0575 -0.0993 0.150 Uiso 1 1 calc GR . . . .
H11B H 0.2751 1.0462 -0.0832 0.150 Uiso 1 1 calc GR . . . .
H11C H 0.2110 1.1227 -0.0755 0.150 Uiso 1 1 calc GR . . . .
C50 C 0.0224(9) 0.8777(7) 0.0083(6) 0.103(4) Uani 1 1 d . . . . .
H50A H 0.0178 0.9373 0.0013 0.124 Uiso 1 1 calc R . . . .
H50B H -0.0287 0.8625 0.0263 0.124 Uiso 1 1 calc R . . . .
C21 C 0.3871(8) 0.2972(7) 1.1327(6) 0.102(4) Uani 1 1 d . . . . .
H21A H 0.3966 0.2452 1.1247 0.152 Uiso 1 1 calc GR . . . .
H21B H 0.3320 0.3118 1.1451 0.152 Uiso 1 1 calc GR . . . .
H21C H 0.4219 0.2866 1.1754 0.152 Uiso 1 1 calc GR . . . .
C37 C 0.2398(12) 0.7615(8) 0.8700(7) 0.139(7) Uani 1 1 d . . . . .
H37A H 0.2181 0.8228 0.8584 0.167 Uiso 1 1 calc R . . . .
H37B H 0.2002 0.7281 0.8974 0.167 Uiso 1 1 calc R . . . .
C51 C 0.0366(9) 0.8769(9) -0.0711(6) 0.111(4) Uani 1 1 d . . . . .
H51A H -0.0069 0.9180 -0.1079 0.167 Uiso 1 1 calc GR . . . .
H51B H 0.0394 0.8187 -0.0653 0.167 Uiso 1 1 calc GR . . . .
H51C H 0.0864 0.8933 -0.0902 0.167 Uiso 1 1 calc GR . . . .
C38 C 0.3178(10) 0.7249(8) 0.9197(7) 0.120(6) Uani 1 1 d . . . . .
H38A H 0.3332 0.6616 0.9379 0.144 Uiso 1 1 calc R . . . .
H38B H 0.3598 0.7497 0.8867 0.144 Uiso 1 1 calc R . . . .
C40 C 0.3935(9) 0.7184(9) 1.0334(8) 0.118(5) Uani 1 1 d . . . . .
H40A H 0.4311 0.7478 0.9968 0.142 Uiso 1 1 calc R . . . .
H40B H 0.4149 0.6552 1.0538 0.142 Uiso 1 1 calc R . . . .
C58 C 0.2181(9) 0.0440(7) 0.7296(10) 0.157(8) Uani 1 1 d . . . . .
H58 H 0.1893 0.0216 0.7746 0.188 Uiso 1 1 calc R . . . .
C57 C 0.1870(7) 0.1116(10) 0.6790(12) 0.240(15) Uani 1 1 d . . . . .
H57 H 0.2170 0.1297 0.6343 0.289 Uiso 1 1 calc R . . . .
C1 C 0.0386(9) 0.6004(11) -0.0749(8) 0.144(7) Uani 1 1 d . . . . .
H1A H 0.0347 0.5871 -0.1183 0.216 Uiso 1 1 calc GR . . . .
H1B H 0.0294 0.6631 -0.0941 0.216 Uiso 1 1 calc GR . . . .
H1C H -0.0010 0.5789 -0.0377 0.216 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O12 1.944(4) . ?
Cu1 O22 1.944(4) . ?
Cu1 O42 1.964(4) . ?
Cu1 O52 1.948(4) . ?
Cu2 O32 1.947(4) . ?
Cu2 O62 1.937(5) . ?
Cu2 O72 1.987(4) . ?
Cu2 O81 1.961(4) . ?
O12 C4 1.289(7) . ?
O22 C14 1.267(7) . ?
O32 C24 1.274(7) . ?
O42 C34 1.288(7) . ?
O23 C24 1.237(7) . ?
O52 C44 1.280(7) . ?
O62 C54 1.292(7) . ?
O72 C64 1.283(8) . ?
O33 C34 1.238(8) . ?
O43 C44 1.237(7) . ?
O53 C54 1.235(7) . ?
O63 C64 1.242(8) . ?
N73 C74 1.335(7) . ?
N73 C77 1.389(7) . ?
N73 C78 1.464(7) . ?
O89 C82 1.239(8) . ?
O3 C4 1.247(7) . ?
N90 C91 1.378(7) . ?
N90 C94 1.333(7) . ?
N90 C95 1.471(7) . ?
O81 C82 1.295(8) . ?
O13 C14 1.236(7) . ?
N75 C76 1.380(7) . ?
N75 C74 1.325(7) . ?
N75 C80 1.464(6) . ?
N98 C99 1.374(7) . ?
N98 C102 1.326(7) . ?
N98 C103 1.474(7) . ?
N93 C94 1.330(7) . ?
N93 C92 1.388(7) . ?
N93 C97 1.465(7) . ?
N109 C108 1.387(7) . ?
N109 C110 1.325(8) . ?
N109 C113 1.464(7) . ?
N101 C102 1.327(7) . ?
N101 C100 1.380(8) . ?
N101 C105 1.461(7) . ?
N106 C107 1.389(7) . ?
N106 C110 1.330(7) . ?
N106 C111 1.470(8) . ?
C91 C92 1.351(8) . ?
C76 C77 1.342(8) . ?
C54 C55 1.513(9) . ?
C99 C100 1.340(9) . ?
C95 C96 1.501(10) . ?
C24 C25 1.524(8) . ?
C44 C45 1.525(8) . ?
C34 C35 1.514(10) . ?
C107 C108 1.341(9) . ?
C103 C104 1.511(10) . ?
C14 C15 1.547(9) . ?
C4 C5 1.511(9) . ?
C45 C46 1.521(9) . ?
C78 C79 1.497(10) . ?
C111 C112 1.492(11) . ?
C5 C6 1.516(9) . ?
C46 C47 1.521(9) . ?
C64 C65 1.522(9) . ?
C15 C16 1.525(10) . ?
C25 C26 1.517(9) . ?
C82 C83 1.521(10) . ?
C55 C56 1.469(12) . ?
C65 C66 1.513(10) . ?
C6 C7 1.503(10) . ?
C47 C48 1.516(10) . ?
C35 C36 1.390(13) . ?
C7 C8 1.521(10) . ?
C84 C83 1.452(12) . ?
C84 C85 1.527(11) . ?
C16 C17 1.509(10) . ?
C28 C27 1.515(10) . ?
C28 C29 1.512(11) . ?
C17 C18 1.542(11) . ?
C27 C26 1.515(10) . ?
C67 C66 1.532(10) . ?
C67 C68 1.519(12) . ?
C8 C9 1.507(11) . ?
C85 C86 1.518(12) . ?
C69 C68 1.508(11) . ?
C69 C70 1.510(13) . ?
C48 C49 1.510(11) . ?
C56 C57 1.501(15) . ?
C59 C60 1.510(16) . ?
C59 C58 1.522(13) . ?
C61 C60 1.486(16) . ?
C41 C40 1.517(18) . ?
C19 C18 1.513(12) . ?
C19 C20 1.523(12) . ?
C29 C30 1.498(12) . ?
C9 C10 1.529(12) . ?
C49 C50 1.494(13) . ?
C70 C71 1.517(13) . ?
C30 C31 1.526(12) . ?
C20 C21 1.548(15) . ?
C86 C87 1.502(13) . ?
C10 C11 1.511(14) . ?
C36 C37 1.567(15) . ?
C39 C38 1.509(14) . ?
C39 C40 1.509(17) . ?
C87 C88 1.541(13) . ?
C88 C1 1.492(15) . ?
C50 C51 1.516(15) . ?
C37 C38 1.51(2) . ?
C58 C57 1.161(16) . ?

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
O12 Cu1 O42 91.31(17) . . ?
O12 Cu1 O52 90.85(17) . . ?
O22 Cu1 O12 176.34(16) . . ?
O22 Cu1 O42 88.66(17) . . ?
O22 Cu1 O52 89.44(17) . . ?
O52 Cu1 O42 175.49(16) . . ?
O32 Cu2 O72 174.12(17) . . ?
O32 Cu2 O81 89.75(18) . . ?
O62 Cu2 O32 93.1(2) . . ?
O62 Cu2 O72 88.6(2) . . ?
O62 Cu2 O81 173.34(18) . . ?
O81 Cu2 O72 89.18(19) . . ?
C4 O12 Cu1 117.6(3) . . ?
C14 O22 Cu1 113.8(4) . . ?
C24 O32 Cu2 118.8(4) . . ?
C34 O42 Cu1 108.9(4) . . ?
C44 O52 Cu1 121.4(4) . . ?
C54 O62 Cu2 119.5(4) . . ?
C64 O72 Cu2 106.2(4) . . ?
C74 N73 C77 108.3(5) . . ?
C74 N73 C78 126.1(5) . . ?
C77 N73 C78 125.4(5) . . ?
C91 N90 C95 125.0(4) . . ?
C94 N90 C91 108.8(4) . . ?
C94 N90 C95 126.2(4) . . ?
C82 O81 Cu2 107.5(4) . . ?
C76 N75 C80 124.5(4) . . ?
C74 N75 C76 108.8(4) . . ?
C74 N75 C80 126.6(5) . . ?
C99 N98 C103 125.4(5) . . ?
C102 N98 C99 108.9(5) . . ?
C102 N98 C103 125.6(5) . . ?
C94 N93 C92 108.7(4) . . ?
C94 N93 C97 124.7(5) . . ?
C92 N93 C97 126.6(5) . . ?
C108 N109 C113 125.6(5) . . ?
C110 N109 C108 108.8(5) . . ?
C110 N109 C113 125.6(5) . . ?
C102 N101 C100 108.2(5) . . ?
C102 N101 C105 126.5(5) . . ?
C100 N101 C105 125.4(5) . . ?
C107 N106 C111 125.2(5) . . ?
C110 N106 C107 108.6(5) . . ?
C110 N106 C111 125.8(5) . . ?
C92 C91 N90 107.3(5) . . ?
N93 C94 N90 108.4(5) . . ?
C77 C76 N75 107.3(5) . . ?
O62 C54 C55 115.1(5) . . ?
O53 C54 O62 124.4(6) . . ?
O53 C54 C55 120.6(5) . . ?
C100 C99 N98 106.9(5) . . ?
N75 C74 N73 108.5(5) . . ?
N90 C95 C96 112.6(5) . . ?
O32 C24 C25 114.7(5) . . ?
O23 C24 O32 125.7(6) . . ?
O23 C24 C25 119.6(5) . . ?
C91 C92 N93 106.7(5) . . ?
O52 C44 C45 114.1(5) . . ?
O43 C44 O52 124.7(6) . . ?
O43 C44 C45 121.2(6) . . ?
C76 C77 N73 107.0(5) . . ?
O42 C34 C35 117.8(6) . . ?
O33 C34 O42 123.7(6) . . ?
O33 C34 C35 118.5(6) . . ?
N98 C102 N101 108.6(5) . . ?
C99 C100 N101 107.5(5) . . ?
C108 C107 N106 107.0(5) . . ?
N98 C103 C104 109.4(5) . . ?
O22 C14 C15 115.3(5) . . ?
O13 C14 O22 124.8(6) . . ?
O13 C14 C15 119.8(6) . . ?
O12 C4 C5 115.6(5) . . ?
O3 C4 O12 124.1(6) . . ?
O3 C4 C5 120.2(5) . . ?
C46 C45 C44 115.0(5) . . ?
C107 C108 N109 107.1(5) . . ?
N109 C110 N106 108.5(5) . . ?
N73 C78 C79 111.5(5) . . ?
N106 C111 C112 108.6(6) . . ?
C4 C5 C6 110.0(5) . . ?
C45 C46 C47 113.1(5) . . ?
O72 C64 C65 115.9(6) . . ?
O63 C64 O72 123.3(6) . . ?
O63 C64 C65 120.8(6) . . ?
C16 C15 C14 110.8(6) . . ?
C26 C25 C24 114.9(5) . . ?
O89 C82 O81 123.0(6) . . ?
O89 C82 C83 120.8(6) . . ?
O81 C82 C83 116.2(6) . . ?
C56 C55 C54 111.6(6) . . ?
C66 C65 C64 114.0(6) . . ?
C7 C6 C5 115.6(5) . . ?
C48 C47 C46 112.3(6) . . ?
C36 C35 C34 118.8(7) . . ?
C6 C7 C8 112.1(6) . . ?
C83 C84 C85 113.2(7) . . ?
C17 C16 C15 112.3(6) . . ?
C29 C28 C27 113.8(7) . . ?
C16 C17 C18 113.1(6) . . ?
C28 C27 C26 114.1(6) . . ?
C84 C83 C82 110.9(7) . . ?
C27 C26 C25 112.9(5) . . ?
C68 C67 C66 115.7(7) . . ?
C9 C8 C7 115.0(7) . . ?
C86 C85 C84 113.6(7) . . ?
C65 C66 C67 113.7(6) . . ?
C68 C69 C70 116.3(8) . . ?
C49 C48 C47 115.3(7) . . ?
C55 C56 C57 112.6(12) . . ?
C60 C59 C58 114.9(11) . . ?
C69 C68 C67 114.4(7) . . ?
C18 C19 C20 113.0(8) . . ?
C19 C18 C17 115.1(7) . . ?
C30 C29 C28 115.2(7) . . ?
C8 C9 C10 112.2(8) . . ?
C61 C60 C59 112.5(8) . . ?
C50 C49 C48 113.5(8) . . ?
C69 C70 C71 114.7(8) . . ?
C29 C30 C31 114.1(8) . . ?
C19 C20 C21 111.8(9) . . ?
C87 C86 C85 113.6(8) . . ?
C11 C10 C9 113.6(9) . . ?
C35 C36 C37 111.9(10) . . ?
C40 C39 C38 114.0(12) . . ?
C86 C87 C88 112.0(8) . . ?
C1 C88 C87 112.2(9) . . ?
C49 C50 C51 115.0(11) . . ?
C38 C37 C36 105.9(12) . . ?
C39 C38 C37 114.1(11) . . ?
C39 C40 C41 111.2(11) . . ?
C57 C58 C59 126.4(12) . . ?
C58 C57 C56 132.9(14) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9 -1 -6 0.0796 9.0000 -1.0001 -6.0000 0.9746 -0.0233 0.0420
-9 1 6 0.0796 -9.0000 1.0001 6.0000 -0.9746 0.0233 -0.0420
5 3 11 0.0742 4.9999 2.9998 11.0001 -0.0683 1.0053 0.0089
-5 -3 -11 0.0742 -4.9999 -2.9998 -11.0001 0.0683 -1.0053 -0.0089
-2 -11 -3 0.1240 -2.0000 -10.9999 -2.9999 -0.0124 -0.0540 0.9959
2 11 3 0.1240 2.0000 10.9999 2.9999 0.0124 0.0540 -0.9959

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_exp_18
_database_code_depnum_ccdc_archive 'CCDC 2289137'
loop_
_audit_author_name
_audit_author_address
'Peter Nockemann'
;Queens University Belfast
United Kingdom
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2017-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.14(C30 H45 Cu6 O30), 0.43(C8 H15 N2)'
_chemical_formula_sum            'C11 H10 Cu N O'
_chemical_formula_weight         235.74
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'

_cell_length_a                   8.0690(3)
_cell_length_b                   13.7637(5)
_cell_length_c                   16.3101(5)
_cell_angle_alpha                70.036(3)
_cell_angle_beta                 89.552(3)
_cell_angle_gamma                89.760(3)
_cell_volume                     1702.49(10)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.0580
_cell_measurement_theta_min      5.1640
_exptl_absorpt_coefficient_mu    2.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6743
_diffrn_reflns_theta_full        72.61
_diffrn_reflns_theta_max         72.61
_diffrn_reflns_theta_min         5.17
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0509
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.772
_diffrn_measured_fraction_theta_max 0.772
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -24.00    4.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -38.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00   47.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -57.0000   30.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega   61.00   88.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455 -125.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   48.00   75.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   81.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00  109.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000  120.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   37.00   89.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   51.00   91.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   67.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -30.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00   75.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  -95.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 13 omega   35.00   80.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455 -125.0000 -150.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega  -19.00   36.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455  -57.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega   22.00   92.00   1.0000    2.9600
omega____ theta____ kappa____ phi______ frames
    -       35.5455   38.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   98.00  174.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909   61.0000 -150.0000 76

#__ type_ start__ end____ width___ exp.time_
 17 omega   74.00  140.00   1.0000   11.8300
omega____ theta____ kappa____ phi______ frames
    -      107.3909  178.0000  120.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1739059000
_diffrn_orient_matrix_UB_12      -0.0487300000
_diffrn_orient_matrix_UB_13      0.0194275000
_diffrn_orient_matrix_UB_21      -0.0620862000
_diffrn_orient_matrix_UB_22      -0.0957538000
_diffrn_orient_matrix_UB_23      -0.0191016000
_diffrn_orient_matrix_UB_31      0.0485368000
_diffrn_orient_matrix_UB_32      0.0513613000
_diffrn_orient_matrix_UB_33      -0.0967326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5436
_reflns_number_total             5577
_reflns_odcompleteness_completeness 80.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         5577
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0630P)²+0.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6AA(H6AA,H6AB), C5DA(H5DA,H5DB), C2CA(H2CA,H2CB), C4CA(H4CA,H4CB), C0CA(H0CA,
 H0CB), C8CA(H8CA,H8CB), C2(H2A,H2B), C14(H14A,H14B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C2DA(H2DA), C3DA(H3DA), C3CA(H3CA), C5CA(H5CA), C9BA(H9BA), C20(H20), C8(H8),
 C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C8AA(H8AA,H8AB,H8AC), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C28(H28A,H28B,
 H28C), C33(H33A,H33B,H33C), C55(H55A,H55B,H55C), C2AA(H2AA,H2AB,H2AC),
 C18(H18A,H18B,H18C), C8BA(H8BA,H8BB,H8BC), C4AA(H4AA,H4AB,H4AC), C5AA(H5AA,
 H5AB,H5AC), C9CA(H9CA,H9CB,H9CC), C1DA(H1DA,H1DB,H1DC), C2BA(H2BA,H2BB,H2BC),
 C7CA(H7CA,H7CB,H7CC), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C),
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.11501(8) -0.66887(5) 0.53557(4) 0.00937(18) Uani 1 d . . .
Cu2 Cu 0.10543(8) 0.65592(5) -0.15906(4) 0.00960(18) Uani 1 d . . .
Cu3 Cu 0.12824(9) 0.18707(5) 0.07082(5) 0.00988(17) Uani 1 d . . .
Cu4 Cu 0.11299(9) -0.00557(6) 0.18437(6) 0.01144(17) Uani 1 d . . .
Cu5 Cu 0.09548(9) 0.85771(5) -0.24568(5) 0.00966(18) Uani 1 d . . .
Cu6 Cu 0.10784(8) -0.46890(5) 0.44046(5) 0.01088(18) Uani 1 d . . .
O0AA O 0.1899(6) 0.6934(3) -0.0628(3) 0.0188(10) Uani 1 d . . .
O1AA O 0.3376(5) -0.6704(3) 0.4840(3) 0.0175(9) Uani 1 d . . .
O3 O 0.2202(5) -0.6215(3) 0.6244(3) 0.0165(9) Uani 1 d . . .
O4 O -0.0917(5) 0.2071(3) 0.1137(3) 0.0209(10) Uani 1 d . . .
O5 O 0.2083(5) 0.0537(3) 0.2679(3) 0.0193(9) Uani 1 d . . .
O6 O 0.3459(5) 0.1395(3) 0.0417(3) 0.0184(8) Uani 1 d . . .
O7 O 0.0267(6) -0.0367(3) 0.0850(3) 0.0189(9) Uani 1 d . . .
O8 O -0.1206(5) 0.8430(3) -0.1836(3) 0.0140(8) Uani 1 d . . .
O9 O 0.0170(5) -0.6873(3) 0.4325(3) 0.0168(9) Uani 1 d . . .
O10 O 0.3140(5) 0.8457(3) -0.2945(3) 0.0183(9) Uani 1 d . . .
O11 O 0.0096(5) 0.6445(3) -0.2656(3) 0.0148(8) Uani 1 d . . .
O12 O 0.3339(5) -0.4997(3) 0.4082(3) 0.0184(8) Uani 1 d . . .
C7AA C -0.1847(7) 0.7604(4) -0.1367(3) 0.0134(11) Uani 1 d . . .
C8AA C 0.5595(7) 0.7575(5) -0.3031(4) 0.0199(12) Uani 1 d . . .
H8AA H 0.5543 0.7760 -0.3653 0.030 Uiso 1 calc . . GR
H8AB H 0.6051 0.6892 -0.2783 0.030 Uiso 1 calc . . GR
H8AC H 0.6286 0.8058 -0.2885 0.030 Uiso 1 calc . . GR
C9AA C -0.1756(7) -0.5538(4) 0.5474(4) 0.0148(11) Uani 1 d . . .
O16 O -0.1194(5) -0.4749(3) 0.4903(3) 0.0149(8) Uani 1 d . . .
O17 O 0.3435(5) -0.0191(3) 0.1433(3) 0.0193(9) Uani 1 d . . .
C0BA C -0.1637(7) 0.1347(5) 0.1705(3) 0.0164(12) Uani 1 d . . .
C22 C 0.3118(7) -0.5015(4) 0.6901(4) 0.0180(11) Uani 1 d . . .
H22A H 0.2234 -0.4850 0.7229 0.027 Uiso 1 calc . . GR
H22B H 0.3848 -0.4432 0.6683 0.027 Uiso 1 calc . . GR
H22C H 0.3725 -0.5599 0.7271 0.027 Uiso 1 calc . . GR
O24 O 0.1380(5) 0.4939(3) -0.1104(2) 0.0141(8) Uani 1 d . . .
O25 O 0.2265(6) 0.2142(3) 0.1724(3) 0.0194(9) Uani 1 d . . .
C26 C 0.3086(8) 0.1827(5) 0.3182(4) 0.0204(12) Uani 1 d . . .
H26A H 0.2171 0.2006 0.3483 0.031 Uiso 1 calc . . GR
H26B H 0.3786 0.2419 0.2936 0.031 Uiso 1 calc . . GR
H26C H 0.3711 0.1277 0.3586 0.031 Uiso 1 calc . . GR
O27 O 0.3313(5) 0.6782(3) -0.2139(3) 0.0162(8) Uani 1 d . . .
C28 C 0.5697(7) -0.5953(5) 0.3940(4) 0.0229(13) Uani 1 d . . .
H28A H 0.6443 -0.6309 0.4401 0.034 Uiso 1 calc . . GR
H28B H 0.6106 -0.5268 0.3639 0.034 Uiso 1 calc . . GR
H28C H 0.5617 -0.6323 0.3538 0.034 Uiso 1 calc . . GR
O29 O -0.1100(5) 0.0435(3) 0.2051(3) 0.0191(9) Uani 1 d . . .
C30 C -0.0032(6) 0.0302(4) 0.0106(4) 0.0139(10) Uani 1 d . . .
O31 O -0.1053(5) -0.6395(3) 0.5758(3) 0.0164(8) Uani 1 d . . .
C33 C 0.2864(7) 0.8043(5) 0.0100(4) 0.0207(12) Uani 1 d . . .
H33A H 0.1936 0.8106 0.0451 0.031 Uiso 1 calc . . GR
H33B H 0.3503 0.8668 -0.0067 0.031 Uiso 1 calc . . GR
H33C H 0.3545 0.7472 0.0430 0.031 Uiso 1 calc . . GR
C36 C -0.0053(7) -0.6129(5) 0.3615(4) 0.0155(11) Uani 1 d . . .
O38 O 0.0910(5) -0.8181(3) 0.6284(2) 0.0172(8) Uani 1 d . . .
C40 C 0.2443(6) 0.1479(4) 0.2466(3) 0.0136(11) Uani 1 d . . .
C42 C 0.2244(6) 0.7860(5) -0.0711(3) 0.0142(11) Uani 1 d . . .
O44 O -0.1238(5) 0.6715(3) -0.1189(3) 0.0172(9) Uani 1 d . . .
O50 O 0.1665(5) 0.3312(3) -0.0277(2) 0.0148(8) Uani 1 d . . .
C55 C -0.0993(7) 0.6984(4) -0.4075(3) 0.0169(11) Uani 1 d . . .
H55A H -0.0136 0.6720 -0.4354 0.025 Uiso 1 calc . . GR
H55B H -0.1441 0.7607 -0.4485 0.025 Uiso 1 calc . . GR
H55C H -0.1856 0.6479 -0.3874 0.025 Uiso 1 calc . . GR
C64 C 0.2405(7) -0.5270(4) 0.6144(4) 0.0148(11) Uani 1 d . . .
O65 O 0.2070(5) 0.8632(3) -0.1389(3) 0.0160(8) Uani 1 d . . .
O70 O 0.2006(5) -0.4531(3) 0.5474(3) 0.0162(8) Uani 1 d . . .
O71 O 0.0230(6) 0.1257(3) -0.0094(3) 0.0194(9) Uani 1 d . . .
C73 C -0.0284(6) 0.7213(4) -0.3318(3) 0.0124(10) Uani 1 d . . .
O77 O -0.0080(6) 0.8143(3) -0.3384(3) 0.0172(9) Uani 1 d . . .
O119 O 0.0556(5) 1.0172(3) -0.2974(2) 0.0170(8) Uani 1 d . . .
C0AA C 0.1169(8) 0.4216(5) -0.0394(4) 0.0114(10) Uani 1 d . . .
C1AA C 0.1059(8) 1.0901(5) -0.3636(4) 0.0110(10) Uani 1 d . . .
C2AA C 0.0323(8) 0.4436(4) 0.0362(3) 0.0193(11) Uani 1 d . . .
H2AA H 0.0004 0.5151 0.0180 0.029 Uiso 1 calc . . GR
H2AB H 0.1076 0.4286 0.0843 0.029 Uiso 1 calc . . GR
H2AC H -0.0644 0.4009 0.0540 0.029 Uiso 1 calc . . GR
C18 C -0.3519(7) 0.7689(5) -0.0966(4) 0.0202(12) Uani 1 d . . .
H18A H -0.3375 0.7632 -0.0368 0.030 Uiso 1 calc . . GR
H18B H -0.4228 0.7143 -0.0995 0.030 Uiso 1 calc . . GR
H18C H -0.4012 0.8345 -0.1282 0.030 Uiso 1 calc . . GR
N3AA N 0.5883(6) 0.7940(3) 0.3394(3) 0.0162(9) Uani 1 d . . .
O1BA O 0.0834(5) -0.1504(3) 0.2842(2) 0.0148(8) Uani 1 d . . .
N2BA N 0.7978(6) 0.3465(4) 0.8324(3) 0.0282(12) Uani 1 d . . .
N3BA N 0.3997(6) 0.8114(4) 0.4279(3) 0.0197(10) Uani 1 d . . .
N4BA N 0.4246(6) 0.1228(4) 0.7636(3) 0.0200(10) Uani 1 d . . .
N5BA N 0.6218(6) 0.4180(4) 0.8944(4) 0.0249(11) Uani 1 d . . .
C6BA C 0.1224(8) -0.2440(5) 0.3056(4) 0.0113(10) Uani 1 d . . .
N7BA N 0.6016(6) 0.1223(4) 0.6633(3) 0.0218(10) Uani 1 d . . .
C8BA C 0.5765(7) 0.0306(4) 0.0491(4) 0.0187(11) Uani 1 d . . .
H8BA H 0.6100 0.0888 -0.0004 0.028 Uiso 1 calc . . GR
H8BB H 0.5704 -0.0298 0.0325 0.028 Uiso 1 calc . . GR
H8BC H 0.6558 0.0194 0.0950 0.028 Uiso 1 calc . . GR
C4AA C -0.3326(7) 0.1578(5) 0.2004(4) 0.0224(12) Uani 1 d . . .
H4AA H -0.3199 0.1977 0.2381 0.034 Uiso 1 calc . . GR
H4AB H -0.3880 0.0941 0.2314 0.034 Uiso 1 calc . . GR
H4AC H -0.3970 0.1963 0.1505 0.034 Uiso 1 calc . . GR
C5AA C 0.2780(7) 0.1464(5) 0.8072(4) 0.0276(13) Uani 1 d . . .
H5AA H 0.2536 0.2189 0.7828 0.041 Uiso 1 calc . . GR
H5AB H 0.2993 0.1283 0.8684 0.041 Uiso 1 calc . . GR
H5AC H 0.1851 0.1075 0.7988 0.041 Uiso 1 calc . . GR
C6AA C 0.7210(7) 0.7132(4) 0.2408(4) 0.0193(11) Uani 1 d . . .
H6AA H 0.6188 0.6752 0.2439 0.023 Uiso 1 calc . . R
H6AB H 0.7952 0.6704 0.2851 0.023 Uiso 1 calc . . R
C9CA C 0.2496(8) 0.8493(5) 0.4612(4) 0.0240(12) Uani 1 d . . .
H9CA H 0.2223 0.9175 0.4227 0.036 Uiso 1 calc . . GR
H9CB H 0.2710 0.8514 0.5184 0.036 Uiso 1 calc . . GR
H9CC H 0.1585 0.8036 0.4641 0.036 Uiso 1 calc . . GR
C1DA C 0.9531(8) 0.3248(7) 0.7946(4) 0.043(2) Uani 1 d . . .
H1DA H 1.0222 0.3851 0.7781 0.065 Uiso 1 calc . . GR
H1DB H 0.9292 0.3066 0.7441 0.065 Uiso 1 calc . . GR
H1DC H 1.0094 0.2685 0.8370 0.065 Uiso 1 calc . . GR
C2DA C 0.4628(7) 0.1658(4) 0.6802(4) 0.0183(11) Uani 1 d . . .
H2DA H 0.4030 0.2181 0.6397 0.022 Uiso 1 calc . . R
C3DA C 0.6145(8) 0.7168(4) 0.4183(4) 0.0226(12) Uani 1 d . . .
H3DA H 0.6984 0.6675 0.4314 0.027 Uiso 1 calc . . R
C4DA C 0.4085(7) 0.0519(4) 0.0808(4) 0.0138(11) Uani 1 d . . .
C5DA C 0.7667(8) 0.0798(5) 0.4582(4) 0.0256(13) Uani 1 d . . .
H5DA H 0.8667 0.1207 0.4515 0.031 Uiso 1 calc . . R
H5DB H 0.6844 0.1216 0.4185 0.031 Uiso 1 calc . . R
C5BA C 0.3878(7) 0.7596(4) -0.2670(3) 0.0138(11) Uani 1 d . . .
C2BA C 0.1877(8) 1.0595(4) -0.4362(3) 0.0223(12) Uani 1 d . . .
H2BA H 0.1999 1.1196 -0.4875 0.033 Uiso 1 calc . . GR
H2BB H 0.1196 1.0096 -0.4492 0.033 Uiso 1 calc . . GR
H2BC H 0.2947 1.0300 -0.4174 0.033 Uiso 1 calc . . GR
C2CA C 0.5237(7) 0.4394(4) 1.0318(4) 0.0232(12) Uani 1 d . . .
H2CA H 0.4471 0.3822 1.0430 0.028 Uiso 1 calc . . R
H2CB H 0.6284 0.4121 1.0589 0.028 Uiso 1 calc . . R
C3CA C 0.6563(9) 0.0496(5) 0.7396(4) 0.0349(16) Uani 1 d . . .
H3CA H 0.7512 0.0091 0.7469 0.042 Uiso 1 calc . . R
C4CA C 0.6784(8) 0.1470(4) 0.5764(4) 0.0255(12) Uani 1 d . . .
H4CA H 0.7849 0.1795 0.5760 0.031 Uiso 1 calc . . R
H4CB H 0.6087 0.1958 0.5335 0.031 Uiso 1 calc . . R
C5CA C 0.7702(7) 0.4272(5) 0.8564(4) 0.0272(13) Uani 1 d . . .
H5CA H 0.8429 0.4820 0.8482 0.033 Uiso 1 calc . . R
C6CA C 0.3991(7) -0.5886(5) 0.4323(4) 0.0176(12) Uani 1 d . . .
C9BA C 0.4588(7) 0.8493(4) 0.3474(3) 0.0164(10) Uani 1 d . . .
H9BA H 0.4159 0.9060 0.3033 0.020 Uiso 1 calc . . R
C0CA C 0.5494(8) 0.4898(4) 0.9341(4) 0.0260(13) Uani 1 d . . .
H0CA H 0.4438 0.5147 0.9069 0.031 Uiso 1 calc . . R
H0CB H 0.6222 0.5490 0.9231 0.031 Uiso 1 calc . . R
C7CA C -0.3422(7) -0.5448(4) 0.5877(4) 0.0207(12) Uani 1 d . . .
H7CA H -0.3259 -0.5259 0.6385 0.031 Uiso 1 calc . . GR
H7CB H -0.3985 -0.6100 0.6040 0.031 Uiso 1 calc . . GR
H7CC H -0.4076 -0.4929 0.5462 0.031 Uiso 1 calc . . GR
C8CA C 0.7996(8) 0.7364(5) 0.1516(4) 0.0254(12) Uani 1 d . . .
H8CA H 0.7197 0.7727 0.1076 0.030 Uiso 1 calc . . R
H8CB H 0.8933 0.7821 0.1466 0.030 Uiso 1 calc . . R
C20 C 0.4931(8) 0.7270(4) 0.4734(4) 0.0247(12) Uani 1 d . . .
H20 H 0.4767 0.6847 0.5310 0.030 Uiso 1 calc . . R
C2 C 0.6847(7) 0.8124(4) 0.2581(3) 0.0177(10) Uani 1 d . . .
H2A H 0.7884 0.8458 0.2622 0.021 Uiso 1 calc . . R
H2B H 0.6231 0.8588 0.2095 0.021 Uiso 1 calc . . R
C4 C -0.0664(8) -0.6415(5) 0.2854(4) 0.0207(12) Uani 1 d . . .
H4A H 0.0248 -0.6412 0.2471 0.031 Uiso 1 calc . . GR
H4B H -0.1484 -0.5924 0.2540 0.031 Uiso 1 calc . . GR
H4C H -0.1147 -0.7093 0.3066 0.031 Uiso 1 calc . . GR
C6 C 0.2334(7) -0.2803(4) 0.2474(3) 0.0173(10) Uani 1 d . . .
H6A H 0.1698 -0.3200 0.2206 0.026 Uiso 1 calc . . GR
H6B H 0.3204 -0.3226 0.2815 0.026 Uiso 1 calc . . GR
H6C H 0.2808 -0.2216 0.2031 0.026 Uiso 1 calc . . GR
C7 C -0.0728(7) -0.0075(4) -0.0573(4) 0.0178(11) Uani 1 d . . .
H7A H 0.0157 -0.0308 -0.0857 0.027 Uiso 1 calc . . GR
H7B H -0.1317 0.0476 -0.0995 0.027 Uiso 1 calc . . GR
H7C H -0.1474 -0.0638 -0.0305 0.027 Uiso 1 calc . . GR
C8 C 0.5438(10) 0.0492(5) 0.8020(4) 0.0344(16) Uani 1 d . . .
H8 H 0.5463 0.0069 0.8603 0.041 Uiso 1 calc . . R
C9 C 0.6612(8) 0.2834(5) 0.8536(4) 0.0307(14) Uani 1 d . . .
H9 H 0.6472 0.2215 0.8433 0.037 Uiso 1 calc . . R
C10 C 0.5494(8) 0.3289(5) 0.8928(4) 0.0279(13) Uani 1 d . . .
H10 H 0.4449 0.3041 0.9142 0.033 Uiso 1 calc . . R
C12 C 0.8583(8) 0.6414(5) 0.1334(4) 0.0277(13) Uani 1 d . . .
H12A H 0.8994 0.6611 0.0746 0.042 Uiso 1 calc . . GR
H12B H 0.7676 0.5942 0.1409 0.042 Uiso 1 calc . . GR
H12C H 0.9454 0.6086 0.1731 0.042 Uiso 1 calc . . GR
C14 C 0.7028(7) 0.0511(4) 0.5514(4) 0.0233(12) Uani 1 d . . .
H14A H 0.5982 0.0148 0.5570 0.028 Uiso 1 calc . . R
H14B H 0.7813 0.0051 0.5909 0.028 Uiso 1 calc . . R
C15 C 0.8046(10) -0.0171(5) 0.4342(4) 0.0364(16) Uani 1 d . . .
H15A H 0.8344 0.0033 0.3736 0.055 Uiso 1 calc . . GR
H15B H 0.7081 -0.0604 0.4451 0.055 Uiso 1 calc . . GR
H15C H 0.8947 -0.0547 0.4691 0.055 Uiso 1 calc . . GR
C16 C 0.4558(9) 0.5159(4) 1.0720(4) 0.0302(14) Uani 1 d . . .
H16A H 0.5347 0.5717 1.0628 0.036 Uiso 1 calc . . R
H16B H 0.3537 0.5455 1.0430 0.036 Uiso 1 calc . . R
C17 C 0.4229(10) 0.4660(5) 1.1680(5) 0.0407(17) Uani 1 d . . .
H17A H 0.3378 0.4147 1.1771 0.061 Uiso 1 calc . . GR
H17B H 0.3873 0.5175 1.1918 0.061 Uiso 1 calc . . GR
H17C H 0.5225 0.4337 1.1966 0.061 Uiso 1 calc . . GR
O1 O 0.0753(5) -0.3090(3) 0.3775(3) 0.0193(8) Uani 1 d . . .
O2 O 0.0208(6) -0.5189(3) 0.3499(3) 0.0187(9) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu6 2.6589(9) . ?
Cu1 O1AA 1.981(4) . ?
Cu1 O3 1.978(4) . ?
Cu1 O9 1.957(4) . ?
Cu1 O31 1.977(4) . ?
Cu1 O38 2.103(4) . ?
Cu2 Cu5 2.6527(9) . ?
Cu2 O0AA 1.941(4) . ?
Cu2 O11 1.963(4) . ?
Cu2 O24 2.112(4) . ?
Cu2 O27 2.002(4) . ?
Cu2 O44 1.993(4) . ?
Cu3 Cu4 2.6686(9) . ?
Cu3 O4 1.955(4) . ?
Cu3 O6 1.982(4) . ?
Cu3 O25 1.989(4) . ?
Cu3 O50 2.106(4) . ?
Cu3 O71 1.981(4) . ?
Cu4 O5 1.973(4) . ?
Cu4 O7 1.947(4) . ?
Cu4 O17 2.001(4) . ?
Cu4 O29 1.986(4) . ?
Cu4 O1BA 2.112(4) . ?
Cu5 O8 1.985(4) . ?
Cu5 O10 1.958(4) . ?
Cu5 O65 1.991(4) . ?
Cu5 O77 1.996(4) . ?
Cu5 O119 2.090(4) . ?
Cu6 O12 1.979(4) . ?
Cu6 O16 1.991(4) . ?
Cu6 O70 1.983(4) . ?
Cu6 O1 2.103(4) . ?
Cu6 O2 1.965(4) . ?
O0AA C42 1.266(8) . ?
O1AA C6CA 1.255(8) . ?
O3 C64 1.265(7) . ?
O4 C0BA 1.247(8) . ?
O5 C40 1.256(8) . ?
O6 C4DA 1.261(6) . ?
O7 C30 1.272(7) . ?
O8 C7AA 1.245(7) . ?
O9 C36 1.271(7) . ?
O10 C5BA 1.263(7) . ?
O11 C73 1.265(7) . ?
O12 C6CA 1.264(7) . ?
C7AA O44 1.256(6) . ?
C7AA C18 1.517(7) . ?
C8AA C5BA 1.505(7) . ?
C9AA O16 1.248(7) . ?
C9AA O31 1.247(7) . ?
C9AA C7CA 1.515(7) . ?
O17 C4DA 1.259(7) . ?
C0BA O29 1.263(7) . ?
C0BA C4AA 1.512(7) . ?
C22 C64 1.513(8) . ?
O24 C0AA 1.254(8) . ?
O25 C40 1.252(7) . ?
C26 C40 1.502(8) . ?
O27 C5BA 1.245(7) . ?
C28 C6CA 1.523(7) . ?
C30 O71 1.260(7) . ?
C30 C7 1.489(7) . ?
C33 C42 1.518(7) . ?
C36 C4 1.512(8) . ?
C36 O2 1.260(8) . ?
O38 C1AA 1.231(8) 1_536 ?
C42 O65 1.254(7) . ?
O50 C0AA 1.257(7) . ?
C55 C73 1.493(7) . ?
C64 O70 1.255(7) . ?
C73 O77 1.258(7) . ?
O119 C1AA 1.263(8) . ?
C0AA C2AA 1.523(7) . ?
C1AA O38 1.231(8) 1_574 ?
C1AA C2BA 1.530(8) . ?
N3AA C3DA 1.378(7) . ?
N3AA C9BA 1.322(7) . ?
N3AA C2 1.477(7) . ?
O1BA C6BA 1.254(7) . ?
N2BA C1DA 1.466(7) . ?
N2BA C5CA 1.316(9) . ?
N2BA C9 1.374(9) . ?
N3BA C9CA 1.488(7) . ?
N3BA C9BA 1.322(8) . ?
N3BA C20 1.371(7) . ?
N4BA C5AA 1.467(7) . ?
N4BA C2DA 1.319(8) . ?
N4BA C8 1.382(7) . ?
N5BA C5CA 1.330(8) . ?
N5BA C0CA 1.472(8) . ?
N5BA C10 1.369(9) . ?
C6BA C6 1.504(8) . ?
C6BA O1 1.265(8) . ?
N7BA C2DA 1.338(7) . ?
N7BA C3CA 1.379(7) . ?
N7BA C4CA 1.472(8) . ?
C8BA C4DA 1.510(7) . ?
C6AA C8CA 1.513(8) . ?
C6AA C2 1.513(7) . ?
C3DA C20 1.363(9) . ?
C5DA C14 1.522(8) . ?
C5DA C15 1.541(8) . ?
C2CA C0CA 1.518(8) . ?
C2CA C16 1.516(8) . ?
C3CA C8 1.357(10) . ?
C4CA C14 1.520(8) . ?
C8CA C12 1.510(8) . ?
C9 C10 1.369(9) . ?
C16 C17 1.503(10) . ?

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
O1AA Cu1 Cu6 86.04(13) . . ?
O1AA Cu1 O38 103.78(17) . . ?
O3 Cu1 Cu6 84.38(12) . . ?
O3 Cu1 O1AA 88.31(18) . . ?
O3 Cu1 O38 89.86(17) . . ?
O9 Cu1 Cu6 84.38(12) . . ?
O9 Cu1 O1AA 89.07(19) . . ?
O9 Cu1 O3 168.61(18) . . ?
O9 Cu1 O31 91.04(18) . . ?
O9 Cu1 O38 101.53(17) . . ?
O31 Cu1 Cu6 83.45(12) . . ?
O31 Cu1 O1AA 169.43(17) . . ?
O31 Cu1 O3 89.52(18) . . ?
O31 Cu1 O38 86.56(16) . . ?
O38 Cu1 Cu6 168.49(11) . . ?
O0AA Cu2 Cu5 85.54(13) . . ?
O0AA Cu2 O11 169.65(16) . . ?
O0AA Cu2 O24 100.95(16) . . ?
O0AA Cu2 O27 89.65(18) . . ?
O0AA Cu2 O44 88.72(19) . . ?
O11 Cu2 Cu5 84.38(12) . . ?
O11 Cu2 O24 89.36(16) . . ?
O11 Cu2 O27 90.83(17) . . ?
O11 Cu2 O44 88.29(18) . . ?
O24 Cu2 Cu5 169.40(11) . . ?
O27 Cu2 Cu5 79.44(12) . . ?
O27 Cu2 O24 92.14(16) . . ?
O44 Cu2 Cu5 86.38(12) . . ?
O44 Cu2 O24 102.01(16) . . ?
O44 Cu2 O27 165.81(17) . . ?
O4 Cu3 Cu4 86.52(12) . . ?
O4 Cu3 O6 169.26(17) . . ?
O4 Cu3 O25 88.9(2) . . ?
O4 Cu3 O50 101.12(16) . . ?
O4 Cu3 O71 89.22(19) . . ?
O6 Cu3 Cu4 82.79(12) . . ?
O6 Cu3 O25 90.68(18) . . ?
O6 Cu3 O50 89.51(15) . . ?
O25 Cu3 Cu4 82.22(13) . . ?
O25 Cu3 O50 100.46(17) . . ?
O50 Cu3 Cu4 171.90(11) . . ?
O71 Cu3 Cu4 83.81(13) . . ?
O71 Cu3 O6 88.63(18) . . ?
O71 Cu3 O25 165.99(17) . . ?
O71 Cu3 O50 93.53(17) . . ?
O5 Cu4 Cu3 85.07(13) . . ?
O5 Cu4 O17 88.32(19) . . ?
O5 Cu4 O29 89.77(18) . . ?
O5 Cu4 O1BA 90.92(16) . . ?
O7 Cu4 Cu3 83.55(13) . . ?
O7 Cu4 O5 168.54(18) . . ?
O7 Cu4 O17 89.31(19) . . ?
O7 Cu4 O29 89.78(18) . . ?
O7 Cu4 O1BA 100.54(17) . . ?
O17 Cu4 Cu3 84.83(11) . . ?
O17 Cu4 O1BA 100.93(15) . . ?
O29 Cu4 Cu3 80.98(12) . . ?
O29 Cu4 O17 165.80(16) . . ?
O29 Cu4 O1BA 93.16(16) . . ?
O1BA Cu4 Cu3 172.90(11) . . ?
O8 Cu5 Cu2 81.29(11) . . ?
O8 Cu5 O65 89.01(17) . . ?
O8 Cu5 O77 90.55(18) . . ?
O8 Cu5 O119 89.00(16) . . ?
O10 Cu5 Cu2 88.35(13) . . ?
O10 Cu5 O8 169.60(17) . . ?
O10 Cu5 O65 88.72(18) . . ?
O10 Cu5 O77 89.15(19) . . ?
O10 Cu5 O119 101.29(17) . . ?
O65 Cu5 Cu2 82.30(12) . . ?
O65 Cu5 O77 165.67(15) . . ?
O65 Cu5 O119 94.26(16) . . ?
O77 Cu5 Cu2 83.47(12) . . ?
O77 Cu5 O119 100.05(16) . . ?
O119 Cu5 Cu2 169.73(11) . . ?
O12 Cu6 Cu1 82.06(13) . . ?
O12 Cu6 O16 165.85(17) . . ?
O12 Cu6 O70 88.76(17) . . ?
O12 Cu6 O1 105.53(17) . . ?
O16 Cu6 Cu1 83.79(11) . . ?
O16 Cu6 O1 88.61(16) . . ?
O70 Cu6 Cu1 83.17(12) . . ?
O70 Cu6 O16 89.74(17) . . ?
O70 Cu6 O1 93.80(16) . . ?
O1 Cu6 Cu1 171.82(12) . . ?
O2 Cu6 Cu1 83.57(13) . . ?
O2 Cu6 O12 88.46(18) . . ?
O2 Cu6 O16 89.78(18) . . ?
O2 Cu6 O70 166.71(17) . . ?
O2 Cu6 O1 99.47(17) . . ?
C42 O0AA Cu2 122.0(4) . . ?
C6CA O1AA Cu1 120.3(4) . . ?
C64 O3 Cu1 123.1(4) . . ?
C0BA O4 Cu3 120.7(3) . . ?
C40 O5 Cu4 122.2(3) . . ?
C4DA O6 Cu3 124.7(4) . . ?
C30 O7 Cu4 124.9(4) . . ?
C7AA O8 Cu5 126.0(3) . . ?
C36 O9 Cu1 122.8(4) . . ?
C5BA O10 Cu5 118.5(4) . . ?
C73 O11 Cu2 123.9(4) . . ?
C6CA O12 Cu6 124.8(4) . . ?
O8 C7AA O44 126.5(5) . . ?
O8 C7AA C18 116.3(5) . . ?
O44 C7AA C18 117.2(5) . . ?
O16 C9AA C7CA 117.6(5) . . ?
O31 C9AA O16 125.8(5) . . ?
O31 C9AA C7CA 116.5(5) . . ?
C9AA O16 Cu6 122.7(3) . . ?
C4DA O17 Cu4 121.3(3) . . ?
O4 C0BA O29 126.3(5) . . ?
O4 C0BA C4AA 116.9(5) . . ?
O29 C0BA C4AA 116.7(5) . . ?
C0AA O24 Cu2 137.3(4) . . ?
C40 O25 Cu3 124.9(4) . . ?
C5BA O27 Cu2 127.3(3) . . ?
C0BA O29 Cu4 125.3(4) . . ?
O7 C30 C7 117.5(5) . . ?
O71 C30 O7 124.4(5) . . ?
O71 C30 C7 118.1(5) . . ?
C9AA O31 Cu1 123.9(4) . . ?
O9 C36 C4 116.2(5) . . ?
O2 C36 O9 125.4(5) . . ?
O2 C36 C4 118.4(5) . . ?
C1AA O38 Cu1 141.5(4) 1_536 . ?
O5 C40 C26 116.1(5) . . ?
O25 C40 O5 125.5(5) . . ?
O25 C40 C26 118.3(5) . . ?
O0AA C42 C33 116.3(5) . . ?
O65 C42 O0AA 126.0(5) . . ?
O65 C42 C33 117.7(5) . . ?
C7AA O44 Cu2 119.3(4) . . ?
C0AA O50 Cu3 134.1(4) . . ?
O3 C64 C22 117.5(5) . . ?
O70 C64 O3 124.7(6) . . ?
O70 C64 C22 117.8(5) . . ?
C42 O65 Cu5 123.4(4) . . ?
C64 O70 Cu6 124.4(4) . . ?
C30 O71 Cu3 123.0(4) . . ?
O11 C73 C55 116.8(5) . . ?
O77 C73 O11 124.7(5) . . ?
O77 C73 C55 118.5(5) . . ?
C73 O77 Cu5 123.4(4) . . ?
C1AA O119 Cu5 135.6(4) . . ?
O24 C0AA O50 122.1(5) . . ?
O24 C0AA C2AA 119.4(5) . . ?
O50 C0AA C2AA 118.5(6) . . ?
O38 C1AA O119 123.2(6) 1_574 . ?
O38 C1AA C2BA 120.1(6) 1_574 . ?
O119 C1AA C2BA 116.7(5) . . ?
C3DA N3AA C2 126.7(4) . . ?
C9BA N3AA C3DA 108.5(5) . . ?
C9BA N3AA C2 124.8(4) . . ?
C6BA O1BA Cu4 142.9(4) . . ?
C5CA N2BA C1DA 125.3(7) . . ?
C5CA N2BA C9 108.6(5) . . ?
C9 N2BA C1DA 126.0(6) . . ?
C9BA N3BA C9CA 125.5(5) . . ?
C9BA N3BA C20 108.4(5) . . ?
C20 N3BA C9CA 125.9(5) . . ?
C2DA N4BA C5AA 125.9(5) . . ?
C2DA N4BA C8 108.1(5) . . ?
C8 N4BA C5AA 126.0(5) . . ?
C5CA N5BA C0CA 125.7(6) . . ?
C5CA N5BA C10 108.8(5) . . ?
C10 N5BA C0CA 125.5(5) . . ?
O1BA C6BA C6 120.1(6) . . ?
O1BA C6BA O1 121.3(6) . . ?
O1 C6BA C6 118.5(5) . . ?
C2DA N7BA C3CA 108.8(5) . . ?
C2DA N7BA C4CA 124.8(5) . . ?
C3CA N7BA C4CA 126.4(5) . . ?
C2 C6AA C8CA 110.5(5) . . ?
N4BA C2DA N7BA 109.1(5) . . ?
C20 C3DA N3AA 106.5(5) . . ?
O6 C4DA C8BA 116.7(5) . . ?
O17 C4DA O6 126.0(5) . . ?
O17 C4DA C8BA 117.4(5) . . ?
C14 C5DA C15 111.5(5) . . ?
O10 C5BA C8AA 115.7(5) . . ?
O27 C5BA O10 126.1(5) . . ?
O27 C5BA C8AA 118.2(5) . . ?
C16 C2CA C0CA 111.3(5) . . ?
C8 C3CA N7BA 106.1(5) . . ?
N7BA C4CA C14 111.9(5) . . ?
N2BA C5CA N5BA 109.2(6) . . ?
O1AA C6CA O12 126.7(5) . . ?
O1AA C6CA C28 117.7(5) . . ?
O12 C6CA C28 115.7(6) . . ?
N3BA C9BA N3AA 109.4(5) . . ?
N5BA C0CA C2CA 112.2(5) . . ?
C12 C8CA C6AA 113.8(5) . . ?
C3DA C20 N3BA 107.1(5) . . ?
N3AA C2 C6AA 112.1(4) . . ?
C3CA C8 N4BA 107.9(5) . . ?
C10 C9 N2BA 107.0(6) . . ?
N5BA C10 C9 106.4(6) . . ?
C4CA C14 C5DA 110.9(5) . . ?
C17 C16 C2CA 111.9(5) . . ?
C6BA O1 Cu6 135.0(4) . . ?
C36 O2 Cu6 123.7(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
