# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_pl
_database_code_depnum_ccdc_archive 'CCDC 2182868'
loop_
_audit_author_name
_audit_author_address
'Zhenhua Zhu'
;CIAC
China
;
_audit_update_record             
;
2022-06-29 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_date             2022-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Cu4L4
_chemical_formula_moiety         'C94 H108 Cu4 N12 O19, 2(C3 H7 N O), 2[C3H7NO]'
_chemical_formula_sum            'C100 H123 Cu4 N14 O21'
_chemical_formula_weight         2110.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   12.4654(5)
_cell_length_b                   14.3776(6)
_cell_length_c                   16.9641(6)
_cell_angle_alpha                74.143(2)
_cell_angle_beta                 72.291(2)
_cell_angle_gamma                89.349(2)
_cell_volume                     2777.51(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5341
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1105
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42579
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.041
_diffrn_reflns_theta_max         25.041
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6545
_reflns_number_total             9798
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         9798
_refine_ls_number_restraints     167
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0431P)²+3.2349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1310
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C48-C46
 1.54 with sigma of 0.01
 C48-C50
 1.54 with sigma of 0.01
 C47-C45
 1.54 with sigma of 0.01
 C47-C49
 1.54 with sigma of 0.01
 Cu1-O10 \\sim Cu1-O10A
 with sigma of 0.02
 C33-C46 \\sim C33-C46A
 with sigma of 0.02
 C16-C45 \\sim C16-C45A
 with sigma of 0.02
 C45-C47 \\sim C45A-C47A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.02
 C46-C48 \\sim C46A-C48A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.04
 C16-C46 \\sim C16-C46A
 with sigma of 0.04
 C16-C47 \\sim C16-C47A
 with sigma of 0.04
 C33-C45 \\sim C33-C45A
 with sigma of 0.04
 C33-C48 \\sim C33-C48A
 with sigma of 0.04
 C45-C48 \\sim C45A-C48A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.02
3. Rigid bond restraints
 C50, C48, C46, C45, C47, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C47 \\sim C45: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C46A \\sim C45A \\sim C47A \\sim C49A \\sim C48A \\sim C50A: within 3.8A with
sigma of 0.02 and sigma for terminal atoms of 0.01 within 3.8A
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10A) \\sim Ueq, Uanis(O10A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C48A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C47A)
\\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C49) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O10(0.15) C45(0.6) C46(0.6) C47(0.6) H47A(0.6) H47B(0.6) C48(0.6)
 H48A(0.6) H48B(0.6) C49(0.6) H49A(0.6) H49B(0.6) H49C(0.6) C50(0.6) H50A(0.6)
 H50B(0.6) H50C(0.6) O10A(0.35) H10A(0.35) H10B(0.35) C46A(0.4) C45A(0.4)
 C49A(0.4) H49D(0.4) H49E(0.4) H49F(0.4) C47A(0.4) H47C(0.4) H47D(0.4)
 C48A(0.4) H48C(0.4) H48D(0.4) C50A(0.4) H50D(0.4) H50E(0.4) H50F(0.4)
6.a Riding coordinates:
 O9(H9), N1(H1), N2(H2), N3(H3), N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C39(H39A,H39B), C47(H47A,H47B), C48(H48A,H48B), O10A(H10A,H10B),
 C47A(H47C,H47D), C48A(H48C,H48D)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C23(H23), C28(H28), C31(H31), C32(H32), C35(H35), C42(H42)
6.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.53256(4) 0.51106(3) 0.36010(3) 0.02942(14) Uani 1 1 d D . . . .
Cu2 Cu 0.56922(4) 0.52574(4) 0.19878(3) 0.03072(15) Uani 1 1 d . . . . .
O1 O 0.3427(2) 0.3525(2) 0.82161(16) 0.0357(7) Uani 1 1 d . . . . .
O2 O 0.4350(2) 0.6024(2) 0.21402(17) 0.0370(7) Uani 1 1 d . . . . .
O3 O 0.2986(3) 0.5469(2) 0.79007(17) 0.0393(7) Uani 1 1 d . . . . .
O4 O 0.4045(3) 0.5862(2) 0.35469(17) 0.0440(8) Uani 1 1 d . . . . .
O5 O 0.3775(3) 0.3671(2) 0.68049(17) 0.0437(8) Uani 1 1 d . . . . .
O6 O 0.4471(3) 0.3897(2) 0.38446(18) 0.0429(8) Uani 1 1 d . . . . .
O7 O 0.4763(3) 0.4003(2) 0.24491(18) 0.0409(8) Uani 1 1 d . . . . .
O8 O 0.3343(3) 0.5612(2) 0.64945(18) 0.0459(8) Uani 1 1 d . . . . .
O9 O 0.5885(3) 0.5364(2) 0.06770(18) 0.0553(10) Uani 1 1 d . . . . .
H9 H 0.633665 0.502958 0.036838 0.083 Uiso 1 1 d R U . . .
O10 O 0.500000 0.500000 0.500000 0.041(6) Uani 0.3 2 d DS U P A 1
N1 N 0.3125(3) 0.1794(2) 0.7126(2) 0.0312(8) Uani 1 1 d . . . . .
H1 H 0.347443 0.209449 0.657979 0.037 Uiso 1 1 d R U . . .
N2 N 0.2399(3) 0.7108(2) 0.3604(2) 0.0314(8) Uani 1 1 d . . . . .
H2 H 0.238431 0.674083 0.411684 0.038 Uiso 1 1 d R U . . .
N3 N 0.1637(3) 0.6743(2) 0.6389(2) 0.0329(8) Uani 1 1 d . . . . .
H3 H 0.201223 0.661166 0.590596 0.040 Uiso 1 1 d R U . . .
N4 N 0.3888(3) 0.1989(2) 0.4351(2) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.394334 0.223562 0.475929 0.041 Uiso 1 1 d R U . . .
N5 N 0.3101(3) 0.0832(2) 0.5978(2) 0.0322(8) Uani 1 1 d . . . . .
N6 N 0.1181(3) 0.7703(3) 0.4959(2) 0.0388(9) Uani 1 1 d . . . . .
C1 C 0.3052(3) 0.6980(3) 0.2834(2) 0.0321(10) Uani 1 1 d . . . . .
C2 C 0.3858(4) 0.6235(3) 0.2836(3) 0.0326(10) Uani 1 1 d . . . . .
C3 C 0.3399(3) 0.3200(3) 0.7608(3) 0.0317(10) Uani 1 1 d . . . . .
C4 C 0.2948(3) 0.2207(3) 0.7789(2) 0.0298(9) Uani 1 1 d . . . . .
C5 C 0.2775(4) 0.5771(3) 0.7200(3) 0.0318(10) Uani 1 1 d . . . . .
C6 C 0.3898(3) 0.1869(3) 0.3074(3) 0.0333(10) Uani 1 1 d . . . . .
C7 C 0.2354(3) 0.1510(3) 0.8547(2) 0.0316(10) Uani 1 1 d . . . . .
C8 C 0.2683(3) 0.0851(3) 0.7433(2) 0.0297(9) Uani 1 1 d . . . . .
C9 C 0.4089(4) 0.2508(3) 0.3512(3) 0.0340(10) Uani 1 1 d . . . . .
C10 C 0.4456(4) 0.3538(3) 0.3245(3) 0.0346(10) Uani 1 1 d . . . . .
C11 C 0.2860(4) 0.7710(3) 0.2177(3) 0.0372(11) Uani 1 1 d . . . . .
C12 C 0.3266(4) 0.0038(3) 0.3500(3) 0.0378(11) Uani 1 1 d . . . . .
H12A H 0.287655 0.021619 0.305742 0.045 Uiso 1 1 calc R U . . .
H12B H 0.272560 -0.038644 0.403267 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1782(3) 0.7881(3) 0.3459(3) 0.0336(10) Uani 1 1 d . . . . .
C14 C 0.2184(3) 0.0662(3) 0.8320(2) 0.0309(10) Uani 1 1 d . . . . .
C15 C 0.2801(4) -0.0712(3) 0.7029(3) 0.0396(11) Uani 1 1 d . . . . .
H15 H 0.260409 -0.108286 0.761719 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1831(3) 0.6369(3) 0.7162(3) 0.0364(10) Uani 1 1 d D . . . .
C17 C 0.3595(3) 0.1048(3) 0.4471(2) 0.0308(9) Uani 1 1 d . . . . .
C18 C 0.3580(3) 0.0944(3) 0.3684(3) 0.0338(10) Uani 1 1 d . . . . .
C19 C 0.1006(3) 0.8139(3) 0.4201(3) 0.0362(10) Uani 1 1 d . . . . .
C20 C 0.2846(3) 0.0290(3) 0.6808(2) 0.0319(10) Uani 1 1 d . . . . .
C21 C 0.3329(3) 0.0383(3) 0.5348(3) 0.0342(10) Uani 1 1 d . . . . .
C22 C 0.2060(4) 0.8289(3) 0.2563(3) 0.0392(11) Uani 1 1 d . . . . .
C23 C 0.3048(4) -0.1167(3) 0.6379(3) 0.0476(13) Uani 1 1 d . . . . .
H23 H 0.302896 -0.185437 0.651890 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1947(4) 0.1658(3) 0.9427(3) 0.0415(11) Uani 1 1 d . . . . .
H24A H 0.257959 0.195529 0.953712 0.050 Uiso 1 1 calc R U . . .
H24B H 0.170722 0.101930 0.986315 0.050 Uiso 1 1 calc R U . . .
C25 C 0.4273(4) -0.0534(3) 0.3186(3) 0.0487(12) Uani 1 1 d . . . . .
H25A H 0.478160 -0.014013 0.263237 0.073 Uiso 1 1 calc R U . . .
H25B H 0.400042 -0.113235 0.311299 0.073 Uiso 1 1 calc R U . . .
H25C H 0.467959 -0.069628 0.361120 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4037(4) 0.2122(3) 0.2132(3) 0.0417(11) Uani 1 1 d . . . . .
H26A H 0.374188 0.276087 0.195314 0.050 Uiso 1 1 calc R U . . .
H26B H 0.358632 0.163403 0.202490 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1551(4) -0.0266(3) 0.8947(3) 0.0359(10) Uani 1 1 d . . . . .
H27A H 0.127932 -0.064304 0.862687 0.043 Uiso 1 1 calc R U . . .
H27B H 0.088146 -0.010527 0.936586 0.043 Uiso 1 1 calc R U . . .
C28 C -0.0537(4) 0.8917(4) 0.4907(3) 0.0479(13) Uani 1 1 d . . . . .
H28 H -0.112777 0.933709 0.488710 0.058 Uiso 1 1 calc R U . . .
C29 C 0.3468(4) 0.7908(4) 0.1226(3) 0.0501(14) Uani 1 1 d . . . . .
H29A H 0.360482 0.728291 0.108717 0.060 Uiso 1 1 calc R U . . .
H29B H 0.297946 0.825847 0.089819 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0507(4) 0.7858(3) 0.5689(3) 0.0401(11) Uani 1 1 d . . . . .
C31 C 0.0161(4) 0.8763(3) 0.4153(3) 0.0420(11) Uani 1 1 d . . . . .
H31 H 0.006219 0.907961 0.361315 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3322(4) -0.0620(3) 0.5528(3) 0.0448(12) Uani 1 1 d . . . . .
H32 H 0.350055 -0.092236 0.507543 0.054 Uiso 1 1 calc R U . . .
C33 C 0.0793(4) 0.7347(4) 0.6466(3) 0.0458(12) Uani 1 1 d D . . . .
C34 C 0.2265(4) -0.0893(3) 0.9438(3) 0.0492(13) Uani 1 1 d . . . . .
H34A H 0.290895 -0.108426 0.902958 0.074 Uiso 1 1 calc R U . . .
H34B H 0.180459 -0.147434 0.984603 0.074 Uiso 1 1 calc R U . . .
H34C H 0.254132 -0.052366 0.975420 0.074 Uiso 1 1 calc R U . . .
C35 C -0.0377(4) 0.8461(4) 0.5685(3) 0.0464(12) Uani 1 1 d . . . . .
H35 H -0.085792 0.855538 0.620681 0.056 Uiso 1 1 calc R U . . .
C36 C 0.0975(5) 0.2296(4) 0.9531(3) 0.0686(17) Uani 1 1 d . . . . .
H36A H 0.122117 0.294271 0.912566 0.103 Uiso 1 1 calc R U . . .
H36B H 0.072047 0.234742 1.012255 0.103 Uiso 1 1 calc R U . . .
H36C H 0.035100 0.201191 0.941145 0.103 Uiso 1 1 calc R U . . .
C37 C 0.5835(6) 0.6263(4) 0.0091(3) 0.081(2) Uani 1 1 d . . . . .
H37A H 0.546846 0.615702 -0.031673 0.121 Uiso 1 1 calc R U . . .
H37B H 0.660197 0.656357 -0.022640 0.121 Uiso 1 1 calc R U . . .
H37C H 0.539917 0.669095 0.040865 0.121 Uiso 1 1 calc R U . . .
C38 C 0.5268(5) 0.2157(4) 0.1587(3) 0.0709(18) Uani 1 1 d . . . . .
H38A H 0.557202 0.153365 0.177619 0.106 Uiso 1 1 calc R U . . .
H38B H 0.570658 0.267410 0.165601 0.106 Uiso 1 1 calc R U . . .
H38C H 0.531561 0.228779 0.097884 0.106 Uiso 1 1 calc R U . . .
C39 C 0.1668(4) 0.9194(4) 0.2077(3) 0.0579(15) Uani 1 1 d . . . . .
H39A H 0.229619 0.951988 0.155360 0.069 Uiso 1 1 calc R U . . .
H39B H 0.147304 0.964160 0.244281 0.069 Uiso 1 1 calc R U . . .
C40 C 0.4578(5) 0.8498(4) 0.0941(3) 0.0750(18) Uani 1 1 d . . . . .
H40A H 0.490845 0.864824 0.031316 0.112 Uiso 1 1 calc R U . . .
H40B H 0.509411 0.812639 0.121918 0.112 Uiso 1 1 calc R U . . .
H40C H 0.445467 0.910218 0.110550 0.112 Uiso 1 1 calc R U . . .
C41 C 0.0655(5) 0.9004(5) 0.1814(4) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.046292 0.961470 0.147695 0.126 Uiso 1 1 calc R U . . .
H41B H 0.001226 0.872445 0.233109 0.126 Uiso 1 1 calc R U . . .
H41C H 0.083475 0.854870 0.146337 0.126 Uiso 1 1 calc R U . . .
O11 O -0.2817(5) 0.4522(4) 0.9524(3) 0.1110(18) Uani 1 1 d . . . . .
N7 N -0.1813(5) 0.4795(4) 0.8116(4) 0.0835(16) Uani 1 1 d . . . . .
C42 C -0.2694(6) 0.4893(5) 0.8752(5) 0.083(2) Uani 1 1 d . . . . .
H42 H -0.326991 0.527435 0.860500 0.100 Uiso 1 1 calc R U . . .
C43 C -0.1714(6) 0.5297(6) 0.7213(4) 0.108(3) Uani 1 1 d . . . . .
H43A H -0.103802 0.575216 0.695660 0.163 Uiso 1 1 calc R U . . .
H43B H -0.238388 0.565378 0.719183 0.163 Uiso 1 1 calc R U . . .
H43C H -0.165289 0.481983 0.688785 0.163 Uiso 1 1 calc R U . . .
C44 C -0.0944(7) 0.4175(8) 0.8298(6) 0.144(4) Uani 1 1 d . . . . .
H44A H -0.115763 0.385346 0.891935 0.215 Uiso 1 1 calc R U . . .
H44B H -0.022628 0.456588 0.811393 0.215 Uiso 1 1 calc R U . . .
H44C H -0.086090 0.368398 0.798497 0.215 Uiso 1 1 calc R U . . .
C45 C 0.1253(7) 0.6943(6) 0.7728(5) 0.048(2) Uani 0.6 1 d D U P B 1
C46 C 0.0585(6) 0.7559(6) 0.7280(5) 0.042(2) Uani 0.6 1 d D U P B 1
C47 C 0.1411(13) 0.6930(9) 0.8674(7) 0.081(4) Uani 0.6 1 d D U P B 1
H47A H 0.217560 0.681816 0.872394 0.097 Uiso 0.6 1 calc R U P B 1
H47B H 0.105708 0.744537 0.892773 0.097 Uiso 0.6 1 calc R U P B 1
C48 C -0.0169(6) 0.8286(6) 0.7651(5) 0.046(2) Uani 0.6 1 d D U P B 1
H48A H 0.015343 0.850806 0.804050 0.055 Uiso 0.6 1 calc R U P B 1
H48B H -0.018941 0.885893 0.717458 0.055 Uiso 0.6 1 calc R U P B 1
C49 C 0.0679(9) 0.6064(8) 0.8859(8) 0.073(3) Uani 0.6 1 d D U P B 1
H49A H 0.057337 0.601128 0.832286 0.110 Uiso 0.6 1 calc R U P B 1
H49B H -0.005595 0.610880 0.926803 0.110 Uiso 0.6 1 calc R U P B 1
H49C H 0.102514 0.549068 0.910976 0.110 Uiso 0.6 1 calc R U P B 1
C50 C -0.1364(6) 0.7830(8) 0.8147(6) 0.072(3) Uani 0.6 1 d D U P B 1
H50A H -0.165620 0.755377 0.777790 0.108 Uiso 0.6 1 calc R U P B 1
H50B H -0.184948 0.832724 0.832067 0.108 Uiso 0.6 1 calc R U P B 1
H50C H -0.135604 0.731651 0.866130 0.108 Uiso 0.6 1 calc R U P B 1
O10A O 0.4625(8) 0.4820(8) 0.5055(6) 0.021(2) Uani 0.35 1 d D U P A 2
H10A H 0.444926 0.411155 0.520385 0.031 Uiso 0.35 1 calc R U P A 2
H10B H 0.388516 0.509009 0.508065 0.031 Uiso 0.35 1 calc R U P A 2
C46A C 0.0211(8) 0.7056(8) 0.7377(6) 0.031(2) Uani 0.4 1 d D U P B 2
C45A C 0.0924(9) 0.6519(9) 0.7822(6) 0.029(3) Uani 0.4 1 d D U P B 2
C49A C 0.0580(13) 0.5898(10) 0.9331(7) 0.044(3) Uani 0.4 1 d D U P B 2
H49D H 0.085722 0.532241 0.915362 0.066 Uiso 0.4 1 calc R U P B 2
H49E H -0.020914 0.595153 0.934495 0.066 Uiso 0.4 1 calc R U P B 2
H49F H 0.063424 0.583976 0.990668 0.066 Uiso 0.4 1 calc R U P B 2
C47A C 0.1213(17) 0.6697(13) 0.8763(8) 0.060(4) Uani 0.4 1 d D U P B 2
H47C H 0.202365 0.667262 0.871630 0.072 Uiso 0.4 1 calc R U P B 2
H47D H 0.093277 0.730407 0.888958 0.072 Uiso 0.4 1 calc R U P B 2
C48A C -0.0860(9) 0.7442(7) 0.7811(7) 0.035(2) Uani 0.4 1 d D U P B 2
H48C H -0.121638 0.698491 0.838926 0.042 Uiso 0.4 1 calc R U P B 2
H48D H -0.138686 0.746837 0.747239 0.042 Uiso 0.4 1 calc R U P B 2
C50A C -0.0697(11) 0.8442(8) 0.7913(8) 0.040(2) Uani 0.4 1 d D U P B 2
H50D H -0.044379 0.891756 0.734302 0.060 Uiso 0.4 1 calc R U P B 2
H50E H -0.012832 0.843841 0.820509 0.060 Uiso 0.4 1 calc R U P B 2
H50F H -0.141470 0.861627 0.825738 0.060 Uiso 0.4 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.5824(6) . ?
Cu1 O4 1.928(3) . ?
Cu1 O5 1.928(3) 2_666 ?
Cu1 O6 1.932(3) . ?
Cu1 O8 1.937(3) 2_666 ?
Cu1 O10 2.2431(5) . ?
Cu1 O10A 2.329(10) 2_666 ?
Cu1 O10A 2.270(9) . ?
Cu2 O1 1.968(3) 2_666 ?
Cu2 O2 1.983(3) . ?
Cu2 O3 1.970(3) 2_666 ?
Cu2 O7 1.983(3) . ?
Cu2 O9 2.125(3) . ?
O1 C3 1.252(5) . ?
O2 C2 1.269(5) . ?
O3 C5 1.255(5) . ?
O4 C2 1.269(5) . ?
O5 C3 1.284(5) . ?
O6 C10 1.265(5) . ?
O7 C10 1.271(5) . ?
O8 C5 1.272(5) . ?
O9 H9 0.8804 . ?
O9 C37 1.413(5) . ?
N1 H1 0.8801 . ?
N1 C4 1.369(5) . ?
N1 C8 1.367(5) . ?
N2 H2 0.8804 . ?
N2 C1 1.372(5) . ?
N2 C13 1.355(5) . ?
N3 H3 0.8811 . ?
N3 C16 1.367(5) . ?
N3 C33 1.354(5) . ?
N4 H4 0.8803 . ?
N4 C9 1.361(5) . ?
N4 C17 1.349(5) . ?
N5 C20 1.350(5) . ?
N5 C21 1.351(5) . ?
N6 C19 1.349(5) . ?
N6 C30 1.341(5) . ?
C1 C2 1.461(6) . ?
C1 C11 1.386(5) . ?
C3 C4 1.458(6) . ?
C4 C7 1.392(5) . ?
C5 C16 1.456(6) . ?
C6 C9 1.391(6) . ?
C6 C18 1.417(6) . ?
C6 C26 1.495(5) . ?
C7 C14 1.411(6) . ?
C7 C24 1.498(5) . ?
C8 C14 1.391(5) . ?
C8 C20 1.466(6) . ?
C9 C10 1.460(6) . ?
C11 C22 1.413(6) . ?
C11 C29 1.506(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C18 1.500(6) . ?
C12 C25 1.531(6) . ?
C13 C19 1.472(6) . ?
C13 C22 1.403(6) . ?
C14 C27 1.507(5) . ?
C15 H15 0.9500 . ?
C15 C20 1.384(6) . ?
C15 C23 1.387(6) . ?
C16 C45 1.457(9) . ?
C16 C45A 1.391(10) . ?
C17 C18 1.390(6) . ?
C17 C21 1.472(5) . ?
C19 C31 1.382(6) . ?
C21 C32 1.391(6) . ?
C22 C39 1.502(6) . ?
C23 H23 0.9500 . ?
C23 C32 1.380(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C36 1.508(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C38 1.524(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C34 1.524(6) . ?
C28 H28 0.9500 . ?
C28 C31 1.383(6) . ?
C28 C35 1.377(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C40 1.504(7) . ?
C30 C33 1.468(6) . ?
C30 C35 1.395(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C46 1.442(8) . ?
C33 C46A 1.437(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C41 1.511(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O11 C42 1.233(7) . ?
N7 C42 1.323(7) . ?
N7 C43 1.472(8) . ?
N7 C44 1.448(9) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.433(9) . ?
C45 C47 1.671(8) . ?
C46 C48 1.533(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C49 1.455(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C50 1.522(7) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O10A H10A 0.9900 . ?
O10A H10B 0.9900 . ?
C46A C45A 1.425(12) . ?
C46A C48A 1.497(11) . ?
C45A C47A 1.821(14) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C49A C47A 1.351(15) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C50A 1.517(12) . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 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
O4 Cu1 Cu2 87.07(8) . . ?
O4 Cu1 O6 93.23(14) . . ?
O4 Cu1 O8 173.06(12) . 2_666 ?
O4 Cu1 O10 92.39(8) . . ?
O4 Cu1 O10A 98.2(3) . 2_666 ?
O4 Cu1 O10A 86.4(3) . . ?
O5 Cu1 Cu2 85.40(8) 2_666 . ?
O5 Cu1 O4 86.87(14) 2_666 . ?
O5 Cu1 O6 172.22(12) 2_666 . ?
O5 Cu1 O8 91.73(14) 2_666 2_666 ?
O5 Cu1 O10 94.21(9) 2_666 . ?
O5 Cu1 O10A 83.4(3) 2_666 2_666 ?
O5 Cu1 O10A 105.2(3) 2_666 . ?
O6 Cu1 Cu2 86.83(8) . . ?
O6 Cu1 O8 87.24(14) . 2_666 ?
O6 Cu1 O10 93.56(8) . . ?
O6 Cu1 O10A 82.5(3) . . ?
O6 Cu1 O10A 104.2(3) . 2_666 ?
O8 Cu1 Cu2 86.04(9) 2_666 . ?
O8 Cu1 O10 94.49(9) 2_666 . ?
O8 Cu1 O10A 100.6(3) 2_666 . ?
O8 Cu1 O10A 88.4(3) 2_666 2_666 ?
O10 Cu1 Cu2 179.35(3) . . ?
O10 Cu1 O10A 12.6(3) . 2_666 ?
O10A Cu1 Cu2 167.2(3) . . ?
O10A Cu1 Cu2 167.4(3) 2_666 . ?
O1 Cu2 Cu1 84.79(8) 2_666 . ?
O1 Cu2 O2 86.09(12) 2_666 . ?
O1 Cu2 O3 89.81(13) 2_666 2_666 ?
O1 Cu2 O7 168.07(11) 2_666 . ?
O1 Cu2 O9 97.39(12) 2_666 . ?
O2 Cu2 Cu1 83.06(8) . . ?
O2 Cu2 O9 94.29(12) . . ?
O3 Cu2 Cu1 83.91(8) 2_666 . ?
O3 Cu2 O2 166.64(12) 2_666 . ?
O3 Cu2 O7 88.35(13) 2_666 . ?
O3 Cu2 O9 98.84(12) 2_666 . ?
O7 Cu2 Cu1 83.30(8) . . ?
O7 Cu2 O2 93.04(13) . . ?
O7 Cu2 O9 94.53(12) . . ?
O9 Cu2 Cu1 176.47(11) . . ?
C3 O1 Cu2 121.7(3) . 2_666 ?
C2 O2 Cu2 123.2(3) . . ?
C5 O3 Cu2 123.1(3) . 2_666 ?
C2 O4 Cu1 121.3(3) . . ?
C3 O5 Cu1 122.3(3) . 2_666 ?
C10 O6 Cu1 121.1(3) . . ?
C10 O7 Cu2 122.3(3) . . ?
C5 O8 Cu1 122.0(3) . 2_666 ?
Cu2 O9 H9 125.1 . . ?
C37 O9 Cu2 120.9(3) . . ?
C37 O9 H9 106.0 . . ?
Cu1 O10 Cu1 180.0 2_666 . ?
C4 N1 H1 124.7 . . ?
C8 N1 H1 124.9 . . ?
C8 N1 C4 110.4(3) . . ?
C1 N2 H2 124.9 . . ?
C13 N2 H2 125.0 . . ?
C13 N2 C1 110.0(3) . . ?
C16 N3 H3 124.6 . . ?
C33 N3 H3 124.5 . . ?
C33 N3 C16 110.9(3) . . ?
C9 N4 H4 124.4 . . ?
C17 N4 H4 124.6 . . ?
C17 N4 C9 111.0(3) . . ?
C20 N5 C21 119.1(4) . . ?
C30 N6 C19 119.7(4) . . ?
N2 C1 C2 119.4(3) . . ?
N2 C1 C11 107.7(4) . . ?
C11 C1 C2 132.5(4) . . ?
O2 C2 C1 119.4(4) . . ?
O4 C2 O2 124.3(4) . . ?
O4 C2 C1 116.2(4) . . ?
O1 C3 O5 124.9(4) . . ?
O1 C3 C4 119.9(3) . . ?
O5 C3 C4 115.1(4) . . ?
N1 C4 C3 119.5(3) . . ?
N1 C4 C7 107.5(4) . . ?
C7 C4 C3 133.0(4) . . ?
O3 C5 O8 124.9(4) . . ?
O3 C5 C16 119.4(4) . . ?
O8 C5 C16 115.7(4) . . ?
C9 C6 C18 107.2(4) . . ?
C9 C6 C26 125.7(4) . . ?
C18 C6 C26 127.1(4) . . ?
C4 C7 C14 107.1(3) . . ?
C4 C7 C24 125.7(4) . . ?
C14 C7 C24 127.1(4) . . ?
N1 C8 C14 107.1(3) . . ?
N1 C8 C20 117.3(3) . . ?
C14 C8 C20 135.6(4) . . ?
N4 C9 C6 107.2(4) . . ?
N4 C9 C10 119.2(4) . . ?
C6 C9 C10 133.6(4) . . ?
O6 C10 O7 124.6(4) . . ?
O6 C10 C9 115.8(4) . . ?
O7 C10 C9 119.6(4) . . ?
C1 C11 C22 107.6(4) . . ?
C1 C11 C29 126.3(4) . . ?
C22 C11 C29 125.9(4) . . ?
H12A C12 H12B 107.6 . . ?
C18 C12 H12A 108.7 . . ?
C18 C12 H12B 108.7 . . ?
C18 C12 C25 114.1(4) . . ?
C25 C12 H12A 108.7 . . ?
C25 C12 H12B 108.7 . . ?
N2 C13 C19 119.0(4) . . ?
N2 C13 C22 108.0(4) . . ?
C22 C13 C19 133.0(4) . . ?
C7 C14 C27 124.6(4) . . ?
C8 C14 C7 107.9(3) . . ?
C8 C14 C27 127.5(4) . . ?
C20 C15 H15 120.5 . . ?
C20 C15 C23 118.9(4) . . ?
C23 C15 H15 120.5 . . ?
N3 C16 C5 119.5(4) . . ?
N3 C16 C45 107.0(5) . . ?
N3 C16 C45A 109.3(5) . . ?
C5 C16 C45 129.8(5) . . ?
C45A C16 C5 130.3(5) . . ?
N4 C17 C18 107.7(3) . . ?
N4 C17 C21 118.2(4) . . ?
C18 C17 C21 134.1(4) . . ?
C6 C18 C12 125.6(4) . . ?
C17 C18 C6 107.0(4) . . ?
C17 C18 C12 127.4(4) . . ?
N6 C19 C13 113.9(4) . . ?
N6 C19 C31 121.5(4) . . ?
C31 C19 C13 124.6(4) . . ?
N5 C20 C8 114.6(4) . . ?
N5 C20 C15 121.6(4) . . ?
C15 C20 C8 123.7(4) . . ?
N5 C21 C17 114.2(4) . . ?
N5 C21 C32 122.0(4) . . ?
C32 C21 C17 123.8(4) . . ?
C11 C22 C39 124.7(4) . . ?
C13 C22 C11 106.6(4) . . ?
C13 C22 C39 128.6(4) . . ?
C15 C23 H23 120.0 . . ?
C32 C23 C15 120.0(4) . . ?
C32 C23 H23 120.0 . . ?
C7 C24 H24A 109.1 . . ?
C7 C24 H24B 109.1 . . ?
C7 C24 C36 112.7(4) . . ?
H24A C24 H24B 107.8 . . ?
C36 C24 H24A 109.1 . . ?
C36 C24 H24B 109.1 . . ?
C12 C25 H25A 109.5 . . ?
C12 C25 H25B 109.5 . . ?
C12 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C26 H26A 109.2 . . ?
C6 C26 H26B 109.2 . . ?
C6 C26 C38 112.2(4) . . ?
H26A C26 H26B 107.9 . . ?
C38 C26 H26A 109.2 . . ?
C38 C26 H26B 109.2 . . ?
C14 C27 H27A 109.0 . . ?
C14 C27 H27B 109.0 . . ?
C14 C27 C34 113.1(4) . . ?
H27A C27 H27B 107.8 . . ?
C34 C27 H27A 109.0 . . ?
C34 C27 H27B 109.0 . . ?
C31 C28 H28 120.0 . . ?
C35 C28 H28 120.0 . . ?
C35 C28 C31 120.1(4) . . ?
C11 C29 H29A 109.0 . . ?
C11 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C40 C29 C11 112.9(4) . . ?
C40 C29 H29A 109.0 . . ?
C40 C29 H29B 109.0 . . ?
N6 C30 C33 114.1(4) . . ?
N6 C30 C35 121.5(4) . . ?
C35 C30 C33 124.3(4) . . ?
C19 C31 C28 118.8(4) . . ?
C19 C31 H31 120.6 . . ?
C28 C31 H31 120.6 . . ?
C21 C32 H32 120.8 . . ?
C23 C32 C21 118.4(4) . . ?
C23 C32 H32 120.8 . . ?
N3 C33 C30 118.6(4) . . ?
N3 C33 C46 107.8(4) . . ?
N3 C33 C46A 102.7(5) . . ?
C46 C33 C30 130.9(5) . . ?
C46A C33 C30 135.6(5) . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C35 C30 118.4(4) . . ?
C28 C35 H35 120.8 . . ?
C30 C35 H35 120.8 . . ?
C24 C36 H36A 109.5 . . ?
C24 C36 H36B 109.5 . . ?
C24 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 H37A 109.5 . . ?
O9 C37 H37B 109.5 . . ?
O9 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C26 C38 H38A 109.5 . . ?
C26 C38 H38B 109.5 . . ?
C26 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C22 C39 H39A 108.9 . . ?
C22 C39 H39B 108.9 . . ?
C22 C39 C41 113.3(5) . . ?
H39A C39 H39B 107.7 . . ?
C41 C39 H39A 108.9 . . ?
C41 C39 H39B 108.9 . . ?
C29 C40 H40A 109.5 . . ?
C29 C40 H40B 109.5 . . ?
C29 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 N7 C43 120.6(6) . . ?
C42 N7 C44 120.4(6) . . ?
C44 N7 C43 119.0(6) . . ?
O11 C42 N7 124.2(7) . . ?
O11 C42 H42 117.9 . . ?
N7 C42 H42 117.9 . . ?
N7 C43 H43A 109.5 . . ?
N7 C43 H43B 109.5 . . ?
N7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N7 C44 H44A 109.5 . . ?
N7 C44 H44B 109.5 . . ?
N7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C45 C47 126.5(8) . . ?
C46 C45 C16 105.9(6) . . ?
C46 C45 C47 127.5(8) . . ?
C33 C46 C48 130.2(6) . . ?
C45 C46 C33 106.5(5) . . ?
C45 C46 C48 123.2(7) . . ?
C45 C47 H47A 116.0 . . ?
C45 C47 H47B 116.0 . . ?
H47A C47 H47B 113.0 . . ?
C49 C47 C45 75.0(7) . . ?
C49 C47 H47A 116.0 . . ?
C49 C47 H47B 116.0 . . ?
C46 C48 H48A 109.4 . . ?
C46 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C48 C46 111.0(7) . . ?
C50 C48 H48A 109.4 . . ?
C50 C48 H48B 109.4 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Cu1 O10A Cu1 154.6(5) . 2_666 ?
Cu1 O10A H10A 97.8 2_666 . ?
Cu1 O10A H10A 97.8 . . ?
Cu1 O10A H10B 97.8 . . ?
Cu1 O10A H10B 97.8 2_666 . ?
H10A O10A H10B 103.7 . . ?
C33 C46A C48A 125.1(8) . . ?
C45A C46A C33 109.6(7) . . ?
C45A C46A C48A 123.9(8) . . ?
C16 C45A C46A 103.5(7) . . ?
C16 C45A C47A 117.7(9) . . ?
C46A C45A C47A 126.8(10) . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47A C49A H49D 109.5 . . ?
C47A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
C45A C47A H47C 112.6 . . ?
C45A C47A H47D 112.6 . . ?
C49A C47A C45A 95.6(11) . . ?
C49A C47A H47C 112.6 . . ?
C49A C47A H47D 112.6 . . ?
H47C C47A H47D 110.1 . . ?
C46A C48A H48C 108.8 . . ?
C46A C48A H48D 108.8 . . ?
C46A C48A C50A 114.0(10) . . ?
H48C C48A H48D 107.6 . . ?
C50A C48A H48C 108.8 . . ?
C50A C48A H48D 108.8 . . ?
C48A C50A H50D 109.5 . . ?
C48A C50A H50E 109.5 . . ?
C48A C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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
Cu1 O4 C2 O2 12.5(6) . . . . ?
Cu1 O4 C2 C1 -164.9(3) . . . . ?
Cu1 O5 C3 O1 10.5(6) 2_666 . . . ?
Cu1 O5 C3 C4 -167.4(3) 2_666 . . . ?
Cu1 O6 C10 O7 -16.1(6) . . . . ?
Cu1 O6 C10 C9 161.8(3) . . . . ?
Cu1 O8 C5 O3 -1.7(6) 2_666 . . . ?
Cu1 O8 C5 C16 176.8(3) 2_666 . . . ?
Cu2 O1 C3 O5 -11.1(6) 2_666 . . . ?
Cu2 O1 C3 C4 166.7(3) 2_666 . . . ?
Cu2 O2 C2 O4 -11.6(6) . . . . ?
Cu2 O2 C2 C1 165.8(3) . . . . ?
Cu2 O3 C5 O8 3.4(6) 2_666 . . . ?
Cu2 O3 C5 C16 -175.1(3) 2_666 . . . ?
Cu2 O7 C10 O6 16.8(6) . . . . ?
Cu2 O7 C10 C9 -161.1(3) . . . . ?
O1 C3 C4 N1 -166.9(4) . . . . ?
O1 C3 C4 C7 10.8(7) . . . . ?
O3 C5 C16 N3 176.4(4) . . . . ?
O3 C5 C16 C45 20.9(8) . . . . ?
O3 C5 C16 C45A -15.9(10) . . . . ?
O5 C3 C4 N1 11.2(6) . . . . ?
O5 C3 C4 C7 -171.1(4) . . . . ?
O8 C5 C16 N3 -2.2(6) . . . . ?
O8 C5 C16 C45 -157.7(6) . . . . ?
O8 C5 C16 C45A 165.5(8) . . . . ?
N1 C4 C7 C14 0.3(5) . . . . ?
N1 C4 C7 C24 -177.9(4) . . . . ?
N1 C8 C14 C7 -1.1(5) . . . . ?
N1 C8 C14 C27 177.8(4) . . . . ?
N1 C8 C20 N5 -19.4(5) . . . . ?
N1 C8 C20 C15 157.7(4) . . . . ?
N2 C1 C2 O2 170.4(4) . . . . ?
N2 C1 C2 O4 -12.0(6) . . . . ?
N2 C1 C11 C22 -0.5(5) . . . . ?
N2 C1 C11 C29 174.4(4) . . . . ?
N2 C13 C19 N6 14.3(6) . . . . ?
N2 C13 C19 C31 -165.3(4) . . . . ?
N2 C13 C22 C11 1.1(5) . . . . ?
N2 C13 C22 C39 -175.4(5) . . . . ?
N3 C16 C45 C46 8.6(8) . . . . ?
N3 C16 C45 C47 -167.8(8) . . . . ?
N3 C16 C45A C46A -3.1(10) . . . . ?
N3 C16 C45A C47A -148.5(8) . . . . ?
N3 C33 C46 C45 -7.4(8) . . . . ?
N3 C33 C46 C48 172.0(7) . . . . ?
N3 C33 C46A C45A 18.1(10) . . . . ?
N3 C33 C46A C48A -174.9(10) . . . . ?
N4 C9 C10 O6 -5.7(6) . . . . ?
N4 C9 C10 O7 172.4(4) . . . . ?
N4 C17 C18 C6 1.0(5) . . . . ?
N4 C17 C18 C12 -177.9(4) . . . . ?
N4 C17 C21 N5 17.7(6) . . . . ?
N4 C17 C21 C32 -161.6(4) . . . . ?
N5 C21 C32 C23 1.4(7) . . . . ?
N6 C19 C31 C28 -1.9(7) . . . . ?
N6 C30 C33 N3 -3.8(7) . . . . ?
N6 C30 C33 C46 155.1(6) . . . . ?
N6 C30 C33 C46A -159.6(8) . . . . ?
N6 C30 C35 C28 -1.2(7) . . . . ?
C1 N2 C13 C19 179.2(4) . . . . ?
C1 N2 C13 C22 -1.5(5) . . . . ?
C1 C11 C22 C13 -0.4(5) . . . . ?
C1 C11 C22 C39 176.3(5) . . . . ?
C1 C11 C29 C40 -82.6(6) . . . . ?
C2 C1 C11 C22 -173.0(5) . . . . ?
C2 C1 C11 C29 1.9(8) . . . . ?
C3 C4 C7 C14 -177.6(4) . . . . ?
C3 C4 C7 C24 4.2(8) . . . . ?
C4 N1 C8 C14 1.4(5) . . . . ?
C4 N1 C8 C20 -177.4(4) . . . . ?
C4 C7 C14 C8 0.5(5) . . . . ?
C4 C7 C14 C27 -178.5(4) . . . . ?
C4 C7 C24 C36 71.4(6) . . . . ?
C5 C16 C45 C46 166.4(6) . . . . ?
C5 C16 C45 C47 -10.0(12) . . . . ?
C5 C16 C45A C46A -171.8(7) . . . . ?
C5 C16 C45A C47A 42.8(13) . . . . ?
C6 C9 C10 O6 175.8(5) . . . . ?
C6 C9 C10 O7 -6.1(8) . . . . ?
C7 C14 C27 C34 -81.5(5) . . . . ?
C8 N1 C4 C3 177.2(4) . . . . ?
C8 N1 C4 C7 -1.1(5) . . . . ?
C8 C14 C27 C34 99.6(5) . . . . ?
C9 N4 C17 C18 -1.2(5) . . . . ?
C9 N4 C17 C21 -179.0(4) . . . . ?
C9 C6 C18 C12 178.5(4) . . . . ?
C9 C6 C18 C17 -0.4(5) . . . . ?
C9 C6 C26 C38 80.3(6) . . . . ?
C11 C1 C2 O2 -17.8(7) . . . . ?
C11 C1 C2 O4 159.9(5) . . . . ?
C11 C22 C39 C41 89.4(6) . . . . ?
C13 N2 C1 C2 175.0(4) . . . . ?
C13 N2 C1 C11 1.3(5) . . . . ?
C13 C19 C31 C28 177.6(4) . . . . ?
C13 C22 C39 C41 -94.7(6) . . . . ?
C14 C7 C24 C36 -106.5(5) . . . . ?
C14 C8 C20 N5 162.3(5) . . . . ?
C14 C8 C20 C15 -20.7(8) . . . . ?
C15 C23 C32 C21 -0.7(7) . . . . ?
C16 N3 C33 C30 176.8(4) . . . . ?
C16 N3 C33 C46 13.5(6) . . . . ?
C16 N3 C33 C46A -20.2(7) . . . . ?
C16 C45 C46 C33 -0.8(9) . . . . ?
C16 C45 C46 C48 179.7(7) . . . . ?
C16 C45 C47 C49 -78.4(11) . . . . ?
C16 C45A C47A C49A -117.1(13) . . . . ?
C17 N4 C9 C6 1.0(5) . . . . ?
C17 N4 C9 C10 -177.9(4) . . . . ?
C17 C21 C32 C23 -179.4(4) . . . . ?
C18 C6 C9 N4 -0.3(5) . . . . ?
C18 C6 C9 C10 178.3(5) . . . . ?
C18 C6 C26 C38 -98.0(6) . . . . ?
C18 C17 C21 N5 -159.4(5) . . . . ?
C18 C17 C21 C32 21.3(8) . . . . ?
C19 N6 C30 C33 -179.5(4) . . . . ?
C19 N6 C30 C35 0.1(7) . . . . ?
C19 C13 C22 C11 -179.7(5) . . . . ?
C19 C13 C22 C39 3.8(9) . . . . ?
C20 N5 C21 C17 -179.9(4) . . . . ?
C20 N5 C21 C32 -0.6(6) . . . . ?
C20 C8 C14 C7 177.3(5) . . . . ?
C20 C8 C14 C27 -3.7(8) . . . . ?
C20 C15 C23 C32 -0.7(7) . . . . ?
C21 N5 C20 C8 176.3(4) . . . . ?
C21 N5 C20 C15 -0.8(6) . . . . ?
C21 C17 C18 C6 178.3(4) . . . . ?
C21 C17 C18 C12 -0.6(8) . . . . ?
C22 C11 C29 C40 91.4(6) . . . . ?
C22 C13 C19 N6 -164.8(5) . . . . ?
C22 C13 C19 C31 15.6(8) . . . . ?
C23 C15 C20 N5 1.4(7) . . . . ?
C23 C15 C20 C8 -175.4(4) . . . . ?
C24 C7 C14 C8 178.7(4) . . . . ?
C24 C7 C14 C27 -0.3(7) . . . . ?
C25 C12 C18 C6 87.7(5) . . . . ?
C25 C12 C18 C17 -93.6(5) . . . . ?
C26 C6 C9 N4 -178.9(4) . . . . ?
C26 C6 C9 C10 -0.2(8) . . . . ?
C26 C6 C18 C12 -3.0(7) . . . . ?
C26 C6 C18 C17 178.1(4) . . . . ?
C29 C11 C22 C13 -175.3(5) . . . . ?
C29 C11 C22 C39 1.3(8) . . . . ?
C30 N6 C19 C13 -178.0(4) . . . . ?
C30 N6 C19 C31 1.5(7) . . . . ?
C30 C33 C46 C45 -168.0(6) . . . . ?
C30 C33 C46 C48 11.4(13) . . . . ?
C30 C33 C46A C45A 176.5(8) . . . . ?
C30 C33 C46A C48A -16.4(16) . . . . ?
C31 C28 C35 C30 0.8(8) . . . . ?
C33 N3 C16 C5 -174.4(4) . . . . ?
C33 N3 C16 C45 -13.9(6) . . . . ?
C33 N3 C16 C45A 15.5(7) . . . . ?
C33 C30 C35 C28 178.4(5) . . . . ?
C33 C46 C48 C50 88.8(10) . . . . ?
C33 C46A C45A C16 -9.4(12) . . . . ?
C33 C46A C45A C47A 131.7(10) . . . . ?
C33 C46A C48A C50A -77.2(14) . . . . ?
C35 C28 C31 C19 0.7(7) . . . . ?
C35 C30 C33 N3 176.7(5) . . . . ?
C35 C30 C33 C46 -24.5(9) . . . . ?
C35 C30 C33 C46A 20.8(11) . . . . ?
C43 N7 C42 O11 -177.5(7) . . . . ?
C44 N7 C42 O11 3.9(11) . . . . ?
C45 C46 C48 C50 -91.8(10) . . . . ?
C46 C45 C47 C49 106.0(11) . . . . ?
C47 C45 C46 C33 175.6(8) . . . . ?
C47 C45 C46 C48 -3.9(14) . . . . ?
C46A C45A C47A C49A 106.5(15) . . . . ?
C45A C46A C48A C50A 88.0(14) . . . . ?
C48A C46A C45A C16 -176.6(10) . . . . ?
C48A C46A C45A C47A -35.6(18) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 95 electrons were 
found in a volume of 386Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
2[C3H7NO] per Asymmetric Unit 
which account for 80 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 331.6 95.1 '2 C3H7NO'
2 0.180 0.421 -0.026 10.2 0.0 ?
3 0.327 0.119 0.087 16.7 0.0 ?
4 0.673 0.881 0.913 16.7 0.0 ?
5 0.820 0.579 0.026 10.2 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
