# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2006310'
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;
_audit_creation_date             2021-02-22
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H100 Cd5.6 Cl16 Cu4.4 N8 O24, 5[CH4O], 10[H2O]'
_chemical_formula_sum            'C49 H140 Cd5.60 Cl16 Cu4.40 N8 O39'
_chemical_formula_weight         2941.90
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.3808(5)
_cell_length_b                   20.5924(8)
_cell_length_c                   17.6388(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2980(10)
_cell_angle_gamma                90
_cell_volume                     4859.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1578 before and 0.0595 after correction.
The Ratio of minimum to maximum transmission is 0.9285.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2941
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59705
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.738
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7253
_reflns_number_total             8595
_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 V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8595
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+11.7140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All Cl(H,H,H,H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 O10-H10
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C15-H8
 1.883886 with sigma of 0.02
 Cu2-H8
 3.036971 with sigma of 0.02
 C22-H10
 1.901004 with sigma of 0.02
 Cu2-H10
 2.659287 with sigma of 0.02
 C10-H5
 1.886691 with sigma of 0.02
 Cu1-H5
 3.041008 with sigma of 0.02
 C1-H1
 1.899223 with sigma of 0.02
 Cu1-H1
 2.682973 with sigma of 0.02
 Cl1-Cl2 \\sim Cl1A-Cl2
 with sigma of 0.04
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 O9-C14 \\sim O9A-C14A
 with sigma of 0.02
 O9-C13 \\sim O9A-C13
 with sigma of 0.04
 O12-C21 \\sim O12A-C21A
 with sigma of 0.02
 C19-C21 \\sim C19-C21A
 with sigma of 0.02
 O12-C19 \\sim O12A-C19
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cu3 \\sim Cd1: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 Cl2, Cd1, Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cu3, Cl8, Cl1A, Cl2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O9, H3A, C13, C14, O9A, C14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O12A)=Sof(H12C)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(O12)=Sof(H12)=Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(1)
 Fixed Sof: Cd1(0.8) Cl1(0.8) O9(0.5) H9(0.5) C14(0.5) H14A(0.5) H14B(0.5)
 Cl8B(0.8) Cl8(0.2) Cl1A(0.2) O9A(0.5) H9AA(0.5) C14A(0.5) H14C(0.5) H14D(0.5)
 Cu3(0.2)
 Fixed Uiso: O12A(0.03) C21A(0.03)
6.a Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2A), N3(H3A), N4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1(H1B,H1C), C3(H3B,H3C), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
  C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C20(H20A,
 H20B), C21(H21A,H21B), C22(H22A,H22B), C14A(H14C,H14D), C21A(H21C,H21D)
6.c Tetrahedral OH refined with riding coordinates:
 O2(H2)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9), O11(H11), O12(H12), O9A(H9AA), O12A(H12C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cd1 Cd 0.26788(10) 0.31176(6) -0.09881(5) 0.0251(2) Uani 0.8 1 d . U P A 1
Cd2 Cd 0.35322(2) 0.48188(2) -0.01326(2) 0.01366(9) Uani 1 1 d . . . . .
Cd3 Cd 0.45192(2) 0.62349(2) 0.12049(2) 0.01210(9) Uani 1 1 d . . . . .
Cu1 Cu 0.19515(4) 0.63805(3) 0.15162(3) 0.01383(13) Uani 1 1 d D . . . .
Cu2 Cu 0.47021(4) 0.75343(2) 0.25086(3) 0.01405(13) Uani 1 1 d D . . . .
Cl1 Cl 0.1980(5) 0.3160(3) -0.2276(2) 0.0446(12) Uani 0.8 1 d D . P A 1
Cl2 Cl 0.23722(9) 0.38241(6) 0.00944(7) 0.0229(3) Uani 1 1 d D . . . .
Cl3 Cl 0.21093(8) 0.54241(5) -0.07676(6) 0.0170(2) Uani 1 1 d . . . . .
Cl4 Cl 0.38345(8) 0.43358(5) -0.15020(6) 0.0174(2) Uani 1 1 d . . . . .
Cl5 Cl 0.47988(7) 0.58441(5) -0.02292(6) 0.0128(2) Uani 1 1 d . . . . .
Cl6 Cl 0.33489(8) 0.52220(5) 0.12610(6) 0.0151(2) Uani 1 1 d . . . . .
Cl7 Cl 0.55666(8) 0.73175(5) 0.09608(6) 0.0151(2) Uani 1 1 d . . . . .
O1 O 0.2529(2) 0.64244(15) 0.25476(17) 0.0178(7) Uani 1 1 d D . . . .
O2 O 0.1581(3) 0.45146(17) 0.2786(2) 0.0327(9) Uani 1 1 d . . . . .
H2 H 0.148526 0.450344 0.231360 0.049 Uiso 1 1 calc R U . . .
O3 O 0.0760(3) 0.62939(19) 0.3887(2) 0.0357(10) Uani 1 1 d . . . . .
H3 H 0.023632 0.633321 0.413681 0.054 Uiso 1 1 calc R U . . .
O4 O 0.3101(2) 0.68385(13) 0.10784(16) 0.0113(6) Uani 1 1 d . . . . .
O5 O 0.1204(3) 0.73949(16) 0.14439(18) 0.0226(7) Uani 1 1 d D . . . .
O6 O 0.2004(2) 0.77040(17) -0.09264(19) 0.0251(8) Uani 1 1 d . . . . .
H6 H 0.161499 0.802259 -0.096878 0.038 Uiso 1 1 calc R U . . .
O7 O 0.4387(2) 0.65896(14) 0.24505(16) 0.0140(6) Uani 1 1 d . . . . .
O8 O 0.3907(2) 0.74642(15) 0.36523(17) 0.0190(7) Uani 1 1 d D . . . .
O9 O 0.6781(7) 0.5990(5) 0.3761(6) 0.039(2) Uani 0.5 1 d D . P B 1
H9 H 0.715277 0.625313 0.353765 0.058 Uiso 0.5 1 calc R U P B 1
O10 O 0.3495(2) 0.77891(14) 0.19315(17) 0.0154(6) Uani 1 1 d D . . . .
O11 O 0.2712(3) 0.92302(17) 0.26222(19) 0.0270(8) Uani 1 1 d . . . . .
H11 H 0.238881 0.928418 0.302016 0.041 Uiso 1 1 calc R U . . .
O12 O 0.5079(11) 0.9367(3) 0.1025(6) 0.029(2) Uani 0.75(4) 1 d D . P C 1
H12 H 0.568035 0.931705 0.115925 0.043 Uiso 0.75(4) 1 calc R U P C 1
N1 N 0.1098(3) 0.56735(18) 0.1940(2) 0.0158(8) Uani 1 1 d . . . . .
H1A H 0.142967 0.526255 0.177815 0.019 Uiso 1 1 calc R U . . .
N2 N 0.1374(3) 0.64095(18) 0.0471(2) 0.0146(8) Uani 1 1 d . . . . .
H2A H 0.173989 0.607813 0.016919 0.018 Uiso 1 1 calc R U . . .
N3 N 0.5819(3) 0.72530(18) 0.3192(2) 0.0173(8) Uani 1 1 d . . . . .
H3A H 0.632453 0.703566 0.286920 0.021 Uiso 1 1 calc R U . . .
N4 N 0.5155(3) 0.84476(18) 0.2293(2) 0.0160(8) Uani 1 1 d . . . . .
H4 H 0.553390 0.841195 0.181266 0.019 Uiso 1 1 calc R U . . .
C0AA C 0.5868(4) 0.8769(2) 0.2841(3) 0.0217(10) Uani 1 1 d . . . . .
H0AA H 0.549868 0.892159 0.328750 0.026 Uiso 1 1 calc R U . . .
H0AB H 0.616977 0.915241 0.259681 0.026 Uiso 1 1 calc R U . . .
C1 C 0.2301(4) 0.5842(2) 0.2957(3) 0.0205(10) Uani 1 1 d D . . . .
H1B H 0.240681 0.591257 0.350783 0.025 Uiso 1 1 calc R U . . .
H1C H 0.274114 0.548385 0.279616 0.025 Uiso 1 1 calc R U . . .
C2 C 0.1208(4) 0.5671(2) 0.2784(3) 0.0203(10) Uani 1 1 d . . . . .
C3 C 0.0501(4) 0.6186(3) 0.3112(3) 0.0262(12) Uani 1 1 d . . . . .
H3B H 0.055995 0.659695 0.282476 0.031 Uiso 1 1 calc R U . . .
H3C H -0.019936 0.603434 0.306542 0.031 Uiso 1 1 calc R U . . .
C4 C 0.0963(4) 0.5001(2) 0.3104(3) 0.0266(11) Uani 1 1 d . . . . .
H4A H 0.106230 0.500585 0.366161 0.032 Uiso 1 1 calc R U . . .
H4B H 0.025264 0.489758 0.299043 0.032 Uiso 1 1 calc R U . . .
C5 C 0.0056(3) 0.5623(2) 0.1618(3) 0.0230(11) Uani 1 1 d . . . . .
H5A H -0.034154 0.599795 0.179044 0.028 Uiso 1 1 calc R U . . .
H5B H -0.026053 0.522198 0.180880 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0052(3) 0.5609(2) 0.0755(3) 0.0199(10) Uani 1 1 d . . . . .
H6A H 0.055134 0.528628 0.059082 0.024 Uiso 1 1 calc R U . . .
H6B H -0.061279 0.545873 0.057030 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0280(3) 0.6257(2) 0.0383(3) 0.0229(11) Uani 1 1 d . . . . .
H7A H 0.009051 0.623832 -0.016268 0.027 Uiso 1 1 calc R U . . .
H7B H -0.011718 0.660438 0.062047 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1702(3) 0.7061(2) 0.0197(3) 0.0168(9) Uani 1 1 d . . . . .
C9 C 0.1468(4) 0.7155(2) -0.0654(3) 0.0194(10) Uani 1 1 d . . . . .
H9A H 0.166424 0.676145 -0.093694 0.023 Uiso 1 1 calc R U . . .
H9B H 0.074150 0.722303 -0.073622 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1182(3) 0.7584(2) 0.0665(3) 0.0200(10) Uani 1 1 d D . . . .
H10A H 0.152820 0.800523 0.060643 0.024 Uiso 1 1 calc R U . . .
H10B H 0.048102 0.763582 0.048336 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2834(3) 0.7057(2) 0.0322(2) 0.0139(9) Uani 1 1 d . . . . .
H11A H 0.314138 0.676621 -0.005444 0.017 Uiso 1 1 calc R U . . .
H11B H 0.309895 0.750031 0.024408 0.017 Uiso 1 1 calc R U . . .
C12 C 0.4913(4) 0.6255(2) 0.3051(2) 0.0196(10) Uani 1 1 d . . . . .
H12A H 0.546996 0.600256 0.283694 0.023 Uiso 1 1 calc R U . . .
H12B H 0.445435 0.594606 0.329597 0.023 Uiso 1 1 calc R U . . .
C13 C 0.5332(3) 0.6733(2) 0.3649(3) 0.0193(9) Uani 1 1 d D . . . .
C14 C 0.604(2) 0.634(2) 0.4165(12) 0.036(7) Uani 0.5 1 d D . P B 1
H14A H 0.637696 0.663976 0.452790 0.043 Uiso 0.5 1 calc R U P B 1
H14B H 0.564127 0.602942 0.446179 0.043 Uiso 0.5 1 calc R U P B 1
C15 C 0.4505(4) 0.7035(2) 0.4116(2) 0.0193(10) Uani 1 1 d D . . . .
H15A H 0.407859 0.668812 0.432326 0.023 Uiso 1 1 calc R U . . .
H15B H 0.480592 0.727988 0.454715 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6350(4) 0.7774(2) 0.3626(3) 0.0251(11) Uani 1 1 d . . . . .
H16A H 0.693156 0.758656 0.390410 0.030 Uiso 1 1 calc R U . . .
H16B H 0.589440 0.796321 0.400151 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6699(4) 0.8300(2) 0.3102(3) 0.0254(11) Uani 1 1 d . . . . .
H17A H 0.699153 0.809528 0.265029 0.030 Uiso 1 1 calc R U . . .
H17B H 0.723495 0.855143 0.336419 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4244(4) 0.8841(2) 0.2080(3) 0.0194(10) Uani 1 1 d D . . . .
C20 C 0.3688(4) 0.8991(2) 0.2813(3) 0.0204(10) Uani 1 1 d . . . . .
H20A H 0.363464 0.859162 0.312262 0.024 Uiso 1 1 calc R U . . .
H20B H 0.406266 0.931945 0.311450 0.024 Uiso 1 1 calc R U . . .
C21 C 0.4485(18) 0.9481(4) 0.1687(6) 0.022(2) Uani 0.75(4) 1 d D . P C 1
H21A H 0.385555 0.970234 0.153357 0.026 Uiso 0.75(4) 1 calc R U P C 1
H21B H 0.485630 0.976839 0.204431 0.026 Uiso 0.75(4) 1 calc R U P C 1
C22 C 0.3621(4) 0.8401(2) 0.1554(2) 0.0186(10) Uani 1 1 d D . . . .
H22A H 0.296118 0.860095 0.144279 0.022 Uiso 1 1 calc R U . . .
H22B H 0.396639 0.833597 0.106946 0.022 Uiso 1 1 calc R U . . .
Cl8B Cl 0.18276(18) 0.21369(12) -0.04120(18) 0.0553(6) Uani 0.8 1 d . . P A 1
H1 H 0.3122(19) 0.654(2) 0.2709(18) 0.083 Uiso 1 1 d D U . . .
H5 H 0.113(5) 0.7733(11) 0.1722(12) 0.083 Uiso 1 1 d D U . . .
H8 H 0.3303(10) 0.742(2) 0.3804(18) 0.083 Uiso 1 1 d D U . . .
H10 H 0.305(3) 0.7573(12) 0.169(3) 0.083 Uiso 1 1 d D U . . .
Cl8 Cl 0.1715(9) 0.2173(6) -0.0882(7) 0.070(3) Uani 0.2 1 d . . P A 2
Cl1A Cl 0.207(2) 0.3324(10) -0.2432(10) 0.042(3) Uani 0.2 1 d D . P A 2
O9A O 0.7033(8) 0.6308(5) 0.3917(6) 0.039(2) Uani 0.5 1 d D . P B 2
H9AA H 0.744536 0.624695 0.427648 0.058 Uiso 0.5 1 calc R U P B 2
C14A C 0.606(2) 0.641(2) 0.4213(10) 0.024(3) Uani 0.5 1 d D . P B 2
H14C H 0.612957 0.669340 0.466858 0.029 Uiso 0.5 1 calc R U P B 2
H14D H 0.578532 0.599227 0.437412 0.029 Uiso 0.5 1 calc R U P B 2
Cu3 Cu 0.2684(7) 0.3204(5) -0.1171(4) 0.0234(6) Uani 0.2 1 d . U P A 2
O12A O 0.471(3) 0.9364(11) 0.0858(14) 0.030 Uiso 0.25(4) 1 d D U P C 2
H12C H 0.504469 0.967647 0.068971 0.045 Uiso 0.25(4) 1 calc R U P C 2
C21A C 0.458(6) 0.9449(15) 0.1663(19) 0.030 Uiso 0.25(4) 1 d D U P C 2
H21C H 0.407448 0.979436 0.173735 0.036 Uiso 0.25(4) 1 calc R U P C 2
H21D H 0.521628 0.960072 0.189478 0.036 Uiso 0.25(4) 1 calc R U P C 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
Cd1 Cl1 2.439(5) . y
Cd1 Cl2 2.4425(17) . y
Cd1 Cl7 2.5124(17) 3_665 y
Cd1 Cl8B 2.542(3) . y
Cd2 Cl2 2.6065(12) . y
Cd2 Cl3 2.5172(11) . y
Cd2 Cl4 2.6518(11) . y
Cd2 Cl5 2.7151(11) . y
Cd2 Cl5 2.6821(11) 3_665 y
Cd2 Cl6 2.6112(11) . y
Cd3 Cl4 2.5408(11) 3_665 y
Cd3 Cl5 2.6887(10) . y
Cd3 Cl6 2.6114(11) . y
Cd3 Cl7 2.6735(11) . y
Cd3 O4 2.275(3) . y
Cd3 O7 2.326(3) . y
Cu1 O1 1.962(3) . y
Cu1 O4 1.976(3) . y
Cu1 O5 2.318(3) . y
Cu1 N1 2.005(4) . y
Cu1 N2 1.984(4) . y
Cu2 O7 1.993(3) . y
Cu2 O8 2.306(3) . y
Cu2 O10 1.961(3) . y
Cu2 N3 1.985(4) . y
Cu2 N4 2.015(4) . y
Cl2 Cu3 2.612(9) . y
Cl7 Cu3 2.594(10) 3_665 y
O1 C1 1.435(5) . ?
O1 H1 0.869(10) . ?
O2 H2 0.8400 . ?
O2 C4 1.422(6) . ?
O3 H3 0.8400 . ?
O3 C3 1.419(6) . ?
O4 C11 1.446(5) . ?
O5 C10 1.428(6) . ?
O5 H5 0.859(9) . ?
O6 H6 0.8400 . ?
O6 C9 1.428(5) . ?
O7 C12 1.435(5) . ?
O8 C15 1.435(5) . ?
O8 H8 0.861(10) . ?
O9 H9 0.8400 . ?
O9 C14 1.431(17) . ?
O10 C22 1.436(5) . ?
O10 H10 0.856(10) . ?
O11 H11 0.8400 . ?
O11 C20 1.429(6) . ?
O12 H12 0.8400 . ?
O12 C21 1.446(10) . ?
N1 H1A 1.0000 . ?
N1 C2 1.493(6) . ?
N1 C5 1.497(6) . ?
N2 H2A 1.0000 . ?
N2 C7 1.502(6) . ?
N2 C8 1.495(5) . ?
N3 H3A 1.0000 . ?
N3 C13 1.498(6) . ?
N3 C16 1.489(6) . ?
N4 H4 1.0000 . ?
N4 C0AA 1.497(6) . ?
N4 C19 1.504(6) . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C17 1.537(7) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C2 1.528(7) . ?
C2 C3 1.542(7) . ?
C2 C4 1.529(6) . ?
C3 H3B 0.9900 . ?
C3 H3C 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.522(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.539(6) . ?
C8 C10 1.534(6) . ?
C8 C11 1.525(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.538(6) . ?
C13 C14 1.529(13) . ?
C13 C15 1.527(6) . ?
C13 C14A 1.529(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.504(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.537(6) . ?
C19 C21 1.527(8) . ?
C19 C22 1.531(6) . ?
C19 C21A 1.524(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Cl8 Cu3 2.546(15) . y
Cl1A Cu3 2.37(2) . y
O9A H9AA 0.8400 . ?
O9A C14A 1.425(18) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
O12A H12C 0.8400 . ?
O12A C21A 1.445(19) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cd1 Cl2 129.76(17) . . y
Cl1 Cd1 Cl7 111.64(17) . 3_665 y
Cl1 Cd1 Cl8B 103.60(15) . . y
Cl2 Cd1 Cl7 111.77(6) . 3_665 y
Cl2 Cd1 Cl8B 94.36(8) . . y
Cl7 Cd1 Cl8B 97.81(7) 3_665 . y
Cl2 Cd2 Cl4 87.06(4) . . y
Cl2 Cd2 Cl5 174.55(4) . . y
Cl2 Cd2 Cl5 93.38(4) . 3_665 y
Cl2 Cd2 Cl6 92.08(4) . . y
Cl3 Cd2 Cl2 90.60(4) . . y
Cl3 Cd2 Cl4 84.82(3) . . y
Cl3 Cd2 Cl5 93.10(3) . . y
Cl3 Cd2 Cl5 167.21(3) . 3_665 y
Cl3 Cd2 Cl6 100.10(3) . . y
Cl4 Cd2 Cl5 83.25(3) . 3_665 y
Cl4 Cd2 Cl5 97.25(3) . . y
Cl5 Cd2 Cl5 83.86(3) 3_665 . y
Cl6 Cd2 Cl4 175.02(4) . . y
Cl6 Cd2 Cl5 83.34(3) . . y
Cl6 Cd2 Cl5 91.91(3) . 3_665 y
Cl4 Cd3 Cl5 85.24(3) 3_665 . y
Cl4 Cd3 Cl6 98.08(4) 3_665 . y
Cl4 Cd3 Cl7 87.92(4) 3_665 . y
Cl6 Cd3 Cl5 83.85(3) . . y
Cl6 Cd3 Cl7 171.56(3) . . y
Cl7 Cd3 Cl5 90.77(3) . . y
O4 Cd3 Cl4 171.96(8) . 3_665 y
O4 Cd3 Cl5 101.82(7) . . y
O4 Cd3 Cl6 86.60(7) . . y
O4 Cd3 Cl7 88.15(7) . . y
O4 Cd3 O7 80.78(10) . . y
O7 Cd3 Cl4 91.99(8) . 3_665 y
O7 Cd3 Cl5 176.29(8) . . y
O7 Cd3 Cl6 99.01(8) . . y
O7 Cd3 Cl7 86.66(8) . . y
O1 Cu1 O4 92.68(12) . . y
O1 Cu1 O5 99.78(12) . . y
O1 Cu1 N1 84.46(14) . . y
O1 Cu1 N2 175.63(14) . . y
O4 Cu1 O5 83.52(12) . . y
O4 Cu1 N1 161.25(14) . . y
O4 Cu1 N2 84.98(13) . . y
N1 Cu1 O5 115.23(14) . . y
N2 Cu1 O5 76.31(13) . . y
N2 Cu1 N1 98.93(15) . . y
O7 Cu2 O8 83.25(11) . . y
O7 Cu2 N4 164.98(13) . . y
O10 Cu2 O7 93.64(12) . . y
O10 Cu2 O8 94.60(12) . . y
O10 Cu2 N3 173.30(14) . . y
O10 Cu2 N4 84.26(14) . . y
N3 Cu2 O7 84.38(14) . . y
N3 Cu2 O8 78.82(13) . . y
N3 Cu2 N4 99.30(16) . . y
N4 Cu2 O8 111.72(13) . . y
Cd1 Cl2 Cd2 103.70(5) . . ?
Cd2 Cl2 Cu3 98.4(2) . . ?
Cd3 Cl4 Cd2 97.76(4) 3_665 . ?
Cd2 Cl5 Cd2 96.14(3) 3_665 . ?
Cd2 Cl5 Cd3 93.52(3) 3_665 . ?
Cd3 Cl5 Cd2 94.20(3) . . ?
Cd2 Cl6 Cd3 98.57(3) . . ?
Cd1 Cl7 Cd3 101.10(5) 3_665 . ?
Cd1 Cl7 Cu3 8.06(18) 3_665 3_665 ?
Cu3 Cl7 Cd3 96.1(2) 3_665 . ?
Cu1 O1 H1 131(2) . . ?
C1 O1 Cu1 110.1(3) . . ?
C1 O1 H1 105.1(18) . . ?
C4 O2 H2 109.5 . . ?
C3 O3 H3 109.5 . . ?
Cu1 O4 Cd3 110.84(12) . . ?
C11 O4 Cd3 116.7(2) . . ?
C11 O4 Cu1 109.3(2) . . ?
Cu1 O5 H5 139(2) . . ?
C10 O5 Cu1 107.4(2) . . ?
C10 O5 H5 109.2(18) . . ?
C9 O6 H6 109.5 . . ?
Cu2 O7 Cd3 109.55(12) . . ?
C12 O7 Cd3 120.0(2) . . ?
C12 O7 Cu2 109.3(3) . . ?
Cu2 O8 H8 137(2) . . ?
C15 O8 Cu2 106.0(2) . . ?
C15 O8 H8 105.9(18) . . ?
C14 O9 H9 109.5 . . ?
Cu2 O10 H10 133(2) . . ?
C22 O10 Cu2 111.8(3) . . ?
C22 O10 H10 107.9(18) . . ?
C20 O11 H11 109.5 . . ?
C21 O12 H12 109.5 . . ?
Cu1 N1 H1A 104.4 . . ?
C2 N1 Cu1 109.3(3) . . ?
C2 N1 H1A 104.4 . . ?
C2 N1 C5 116.6(3) . . ?
C5 N1 Cu1 116.3(3) . . ?
C5 N1 H1A 104.4 . . ?
Cu1 N2 H2A 106.8 . . ?
C7 N2 Cu1 116.6(3) . . ?
C7 N2 H2A 106.8 . . ?
C8 N2 Cu1 102.5(3) . . ?
C8 N2 H2A 106.8 . . ?
C8 N2 C7 116.5(3) . . ?
Cu2 N3 H3A 107.1 . . ?
C13 N3 Cu2 101.8(3) . . ?
C13 N3 H3A 107.1 . . ?
C16 N3 Cu2 116.4(3) . . ?
C16 N3 H3A 107.1 . . ?
C16 N3 C13 116.6(4) . . ?
Cu2 N4 H4 104.6 . . ?
C0AA N4 Cu2 118.7(3) . . ?
C0AA N4 H4 104.6 . . ?
C0AA N4 C19 115.1(3) . . ?
C19 N4 Cu2 107.7(3) . . ?
C19 N4 H4 104.6 . . ?
N4 C0AA H0AA 109.4 . . ?
N4 C0AA H0AB 109.4 . . ?
N4 C0AA C17 111.2(4) . . ?
H0AA C0AA H0AB 108.0 . . ?
C17 C0AA H0AA 109.4 . . ?
C17 C0AA H0AB 109.4 . . ?
O1 C1 H1B 110.1 . . ?
O1 C1 H1C 110.1 . . ?
O1 C1 C2 107.8(4) . . ?
H1B C1 H1C 108.5 . . ?
C2 C1 H1B 110.1 . . ?
C2 C1 H1C 110.1 . . ?
N1 C2 C1 105.6(4) . . ?
N1 C2 C3 109.0(4) . . ?
N1 C2 C4 110.7(4) . . ?
C1 C2 C3 111.0(4) . . ?
C1 C2 C4 110.3(4) . . ?
C4 C2 C3 110.1(4) . . ?
O3 C3 C2 109.3(4) . . ?
O3 C3 H3B 109.8 . . ?
O3 C3 H3C 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C2 C3 H3C 109.8 . . ?
H3B C3 H3C 108.3 . . ?
O2 C4 C2 111.0(4) . . ?
O2 C4 H4A 109.4 . . ?
O2 C4 H4B 109.4 . . ?
C2 C4 H4A 109.4 . . ?
C2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.3(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C5 114.8(4) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
N2 C7 C6 110.1(4) . . ?
N2 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C9 111.9(4) . . ?
N2 C8 C10 108.4(4) . . ?
N2 C8 C11 104.3(3) . . ?
C10 C8 C9 110.6(4) . . ?
C11 C8 C9 108.7(4) . . ?
C11 C8 C10 112.8(4) . . ?
O6 C9 C8 109.6(4) . . ?
O6 C9 H9A 109.8 . . ?
O6 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
O5 C10 C8 109.1(4) . . ?
O5 C10 H10A 109.9 . . ?
O5 C10 H10B 109.9 . . ?
C8 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O4 C11 C8 111.0(3) . . ?
O4 C11 H11A 109.4 . . ?
O4 C11 H11B 109.4 . . ?
C8 C11 H11A 109.4 . . ?
C8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O7 C12 H12A 109.4 . . ?
O7 C12 H12B 109.4 . . ?
O7 C12 C13 111.3(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N3 C13 C12 104.2(3) . . ?
N3 C13 C14 115.3(18) . . ?
N3 C13 C15 109.1(4) . . ?
N3 C13 C14A 112.1(16) . . ?
C14 C13 C12 106(2) . . ?
C15 C13 C12 112.0(4) . . ?
C15 C13 C14 109.8(8) . . ?
C15 C13 C14A 106.5(7) . . ?
C14A C13 C12 112.9(18) . . ?
O9 C14 C13 113.4(12) . . ?
O9 C14 H14A 108.9 . . ?
O9 C14 H14B 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
O8 C15 C13 110.2(4) . . ?
O8 C15 H15A 109.6 . . ?
O8 C15 H15B 109.6 . . ?
C13 C15 H15A 109.6 . . ?
C13 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 C17 110.8(4) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C0AA C17 H17A 108.8 . . ?
C0AA C17 H17B 108.8 . . ?
C16 C17 C0AA 113.8(4) . . ?
C16 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N4 C19 C20 107.7(4) . . ?
N4 C19 C21 113.6(10) . . ?
N4 C19 C22 105.0(3) . . ?
N4 C19 C21A 109(3) . . ?
C21 C19 C20 108.7(5) . . ?
C21 C19 C22 110.7(8) . . ?
C22 C19 C20 111.2(4) . . ?
C21A C19 C20 113.2(17) . . ?
C21A C19 C22 111(2) . . ?
O11 C20 C19 109.2(4) . . ?
O11 C20 H20A 109.8 . . ?
O11 C20 H20B 109.8 . . ?
C19 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
O12 C21 C19 110.7(7) . . ?
O12 C21 H21A 109.5 . . ?
O12 C21 H21B 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O10 C22 C19 107.8(3) . . ?
O10 C22 H22A 110.1 . . ?
O10 C22 H22B 110.1 . . ?
C19 C22 H22A 110.1 . . ?
C19 C22 H22B 110.1 . . ?
H22A C22 H22B 108.5 . . ?
C14A O9A H9AA 109.5 . . ?
C13 C14A H14C 108.8 . . ?
C13 C14A H14D 108.8 . . ?
O9A C14A C13 113.7(12) . . ?
O9A C14A H14C 108.8 . . ?
O9A C14A H14D 108.8 . . ?
H14C C14A H14D 107.7 . . ?
Cl7 Cu3 Cl2 104.0(3) 3_665 . y
Cl8 Cu3 Cl2 98.3(4) . . y
Cl1A Cu3 Cl2 133.9(7) . . y
Cl1A Cu3 Cl8 96.2(7) . . y
C21A O12A H12C 109.5 . . ?
C19 C21A H21C 108.6 . . ?
C19 C21A H21D 108.6 . . ?
O12A C21A C19 115(2) . . ?
O12A C21A H21C 108.6 . . ?
O12A C21A H21D 108.6 . . ?
H21C C21A H21D 107.5 . . ?

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
Cd3 O4 C11 C8 144.5(3) . . . . ?
Cd3 O7 C12 C13 141.6(3) . . . . ?
Cu1 O1 C1 C2 -42.9(4) . . . . ?
Cu1 O4 C11 C8 17.8(4) . . . . ?
Cu1 O5 C10 C8 -2.7(4) . . . . ?
Cu1 N1 C2 C1 -36.3(4) . . . . ?
Cu1 N1 C2 C3 83.1(4) . . . . ?
Cu1 N1 C2 C4 -155.7(3) . . . . ?
Cu1 N1 C5 C6 50.6(5) . . . . ?
Cu1 N2 C7 C6 -53.1(5) . . . . ?
Cu1 N2 C8 C9 171.7(3) . . . . ?
Cu1 N2 C8 C10 -66.1(4) . . . . ?
Cu1 N2 C8 C11 54.3(3) . . . . ?
Cu2 O7 C12 C13 13.9(4) . . . . ?
Cu2 O8 C15 C13 -7.3(4) . . . . ?
Cu2 O10 C22 C19 -37.5(4) . . . . ?
Cu2 N3 C13 C12 55.5(3) . . . . ?
Cu2 N3 C13 C14 171.7(17) . . . . ?
Cu2 N3 C13 C15 -64.2(4) . . . . ?
Cu2 N3 C13 C14A 178.0(13) . . . . ?
Cu2 N3 C16 C17 -53.3(5) . . . . ?
Cu2 N4 C0AA C17 42.9(5) . . . . ?
Cu2 N4 C19 C20 76.1(4) . . . . ?
Cu2 N4 C19 C21 -163.5(5) . . . . ?
Cu2 N4 C19 C22 -42.4(4) . . . . ?
Cu2 N4 C19 C21A -160.9(14) . . . . ?
O1 C1 C2 N1 51.6(4) . . . . ?
O1 C1 C2 C3 -66.4(5) . . . . ?
O1 C1 C2 C4 171.3(4) . . . . ?
O7 C12 C13 N3 -46.9(5) . . . . ?
O7 C12 C13 C14 -169.1(12) . . . . ?
O7 C12 C13 C15 70.9(5) . . . . ?
O7 C12 C13 C14A -168.8(11) . . . . ?
N1 C2 C3 O3 -166.7(4) . . . . ?
N1 C2 C4 O2 57.2(5) . . . . ?
N1 C5 C6 C7 -73.3(5) . . . . ?
N2 C8 C9 O6 -165.8(4) . . . . ?
N2 C8 C10 O5 42.7(5) . . . . ?
N2 C8 C11 O4 -48.6(4) . . . . ?
N3 C13 C14 O9 -62(4) . . . . ?
N3 C13 C15 O8 46.0(5) . . . . ?
N3 C13 C14A O9A -40(4) . . . . ?
N3 C16 C17 C0AA 78.0(5) . . . . ?
N4 C0AA C17 C16 -71.5(5) . . . . ?
N4 C19 C20 O11 -166.8(4) . . . . ?
N4 C19 C21 O12 55.6(18) . . . . ?
N4 C19 C22 O10 52.1(4) . . . . ?
N4 C19 C21A O12A 85(6) . . . . ?
C0AA N4 C19 C20 -58.8(5) . . . . ?
C0AA N4 C19 C21 61.5(6) . . . . ?
C0AA N4 C19 C22 -177.4(4) . . . . ?
C0AA N4 C19 C21A 64.1(14) . . . . ?
C1 C2 C3 O3 -50.7(5) . . . . ?
C1 C2 C4 O2 -59.4(5) . . . . ?
C2 N1 C5 C6 -178.2(4) . . . . ?
C3 C2 C4 O2 177.7(4) . . . . ?
C4 C2 C3 O3 71.7(5) . . . . ?
C5 N1 C2 C1 -170.7(4) . . . . ?
C5 N1 C2 C3 -51.3(5) . . . . ?
C5 N1 C2 C4 70.0(5) . . . . ?
C5 C6 C7 N2 74.2(5) . . . . ?
C7 N2 C8 C9 -59.8(5) . . . . ?
C7 N2 C8 C10 62.5(5) . . . . ?
C7 N2 C8 C11 -177.1(4) . . . . ?
C8 N2 C7 C6 -174.5(4) . . . . ?
C9 C8 C10 O5 165.8(4) . . . . ?
C9 C8 C11 O4 -168.2(3) . . . . ?
C10 C8 C9 O6 73.2(5) . . . . ?
C10 C8 C11 O4 68.8(5) . . . . ?
C11 C8 C9 O6 -51.2(5) . . . . ?
C11 C8 C10 O5 -72.3(5) . . . . ?
C12 C13 C14 O9 53(4) . . . . ?
C12 C13 C15 O8 -68.8(5) . . . . ?
C12 C13 C14A O9A 77(3) . . . . ?
C13 N3 C16 C17 -173.6(4) . . . . ?
C14 C13 C15 O8 173(2) . . . . ?
C15 C13 C14 O9 174(3) . . . . ?
C15 C13 C14A O9A -159(3) . . . . ?
C16 N3 C13 C12 -176.6(4) . . . . ?
C16 N3 C13 C14 -60.5(17) . . . . ?
C16 N3 C13 C15 63.6(5) . . . . ?
C16 N3 C13 C14A -54.2(14) . . . . ?
C19 N4 C0AA C17 172.7(4) . . . . ?
C20 C19 C21 O12 175.4(14) . . . . ?
C20 C19 C22 O10 -64.1(5) . . . . ?
C20 C19 C21A O12A -155(5) . . . . ?
C21 C19 C20 O11 69.8(11) . . . . ?
C21 C19 C22 O10 175.1(8) . . . . ?
C22 C19 C20 O11 -52.3(5) . . . . ?
C22 C19 C21 O12 -62.2(19) . . . . ?
C22 C19 C21A O12A -30(7) . . . . ?
C14A C13 C15 O8 167(2) . . . . ?
C21A C19 C20 O11 73(3) . . . . ?
C21A C19 C22 O10 169(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 377 electrons were 
found in a volume of 1025Å³ in 1 void per unit cell. 
This is consistent with the presence of 5[CH4O], 10[H2O] per Formula Unit 
which account for 380 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 -0.572 -0.324 1025.4 377.3 '10 MeOH,20 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_K11
_database_code_depnum_ccdc_archive 'CCDC 2006309'
_audit_update_record             
;
2021-06-17 deposited with the CCDC.	2021-07-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H165 Cl4 Cu8 N8 O72'
_chemical_formula_weight         2753.07

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'

_cell_length_a                   16.1146(12)
_cell_length_b                   16.1146(12)
_cell_length_c                   44.024(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11432(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1294
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      27.92

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_F_000             5732
_exptl_transmission_factor_min   0.590
_exptl_transmission_factor_max   0.754
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.658
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88666
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20209
_reflns_number_gt                15813
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+165.0138P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20209
_refine_ls_number_parameters     1201
_refine_ls_number_restraints     1049
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.1986
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0991(11) 0.0295(10) 0.4791(4) 0.022(4) Uani 1 1 d . U . . .
H1A H 0.052956 -0.009176 0.479210 0.027 Uiso 1 1 calc R U . . .
H1B H 0.150036 -0.002564 0.478273 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0935(12) 0.0830(11) 0.4514(4) 0.030(4) Uani 1 1 d . U . . .
H2A H 0.099491 0.048063 0.433563 0.036 Uiso 1 1 calc R U . . .
H2B H 0.038489 0.107474 0.450627 0.036 Uiso 1 1 calc R U . . .
C3 C 0.2423(11) 0.1196(12) 0.4450(4) 0.025(4) Uani 1 1 d . U . . .
H3A H 0.273788 0.160026 0.433397 0.030 Uiso 1 1 calc R U . . .
H3B H 0.240414 0.068590 0.433278 0.030 Uiso 1 1 calc R U . . .
C4 C 0.2866(13) 0.1031(13) 0.4752(5) 0.0352(10) Uani 1 1 d . U . . .
H4A H 0.265236 0.052688 0.484316 0.042 Uiso 1 1 calc R U . . .
H4B H 0.345582 0.096076 0.471725 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1320(11) 0.2033(12) 0.4233(4) 0.025(3) Uani 1 1 d . U . . .
H5A H 0.127626 0.167825 0.405599 0.029 Uiso 1 1 calc R U . . .
H5B H 0.176484 0.242446 0.419532 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0516(13) 0.2517(13) 0.4263(5) 0.034(4) Uani 1 1 d . U . . .
H6A H 0.006400 0.212762 0.429229 0.041 Uiso 1 1 calc R U . . .
H6B H 0.041480 0.281026 0.407441 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0503(11) 0.3138(11) 0.4521(4) 0.024(4) Uani 1 1 d . U . . .
H7A H 0.095685 0.352510 0.449268 0.029 Uiso 1 1 calc R U . . .
H7B H -0.001046 0.345084 0.451002 0.029 Uiso 1 1 calc R U . . .
C8 C 0.4997(14) 0.1092(12) 0.5442(5) 0.040(2) Uani 1 1 d . U . . .
H8A H 0.556543 0.118295 0.542572 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4500(13) 0.0987(13) 0.5746(5) 0.040(2) Uani 1 1 d . U . . .
H9A H 0.430002 0.042021 0.575969 0.048 Uiso 1 1 calc R U . . .
H9B H 0.487105 0.108202 0.591573 0.048 Uiso 1 1 calc R U . . .
C10 C 0.3273(17) 0.1307(14) 0.6033(5) 0.049(5) Uani 1 1 d . U . . .
H10A H 0.292618 0.177388 0.609008 0.059 Uiso 1 1 calc R U . . .
H10B H 0.364595 0.120274 0.620181 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2702(12) 0.0538(13) 0.6000(5) 0.0352(10) Uani 1 1 d . U . . .
H11A H 0.305592 0.005149 0.600050 0.042 Uiso 1 1 calc R U . . .
H11B H 0.236072 0.050878 0.618077 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2198(18) 0.0470(15) 0.5762(5) 0.058(7) Uani 1 1 d . U . . .
H12A H 0.174333 0.085471 0.579518 0.070 Uiso 1 1 calc R U . . .
H12B H 0.196232 -0.008329 0.576879 0.070 Uiso 1 1 calc R U . . .
C13 C 0.4077(10) 0.2446(10) 0.5832(4) 0.016(3) Uani 1 1 d . U . . .
H13A H 0.366190 0.274355 0.594898 0.020 Uiso 1 1 calc R U . . .
H13B H 0.458680 0.243277 0.594946 0.020 Uiso 1 1 calc R U . . .
C14 C 0.4222(9) 0.2874(10) 0.5539(3) 0.014(3) Uani 1 1 d . U . . .
H14A H 0.430303 0.346269 0.557359 0.017 Uiso 1 1 calc R U . . .
H14B H 0.471934 0.265563 0.544359 0.017 Uiso 1 1 calc R U . . .
C15 C 0.4159(14) 0.5026(11) 0.4845(5) 0.042(5) Uani 1 1 d . U . . .
H15A H 0.461094 0.542356 0.485423 0.050 Uiso 1 1 calc R U . . .
H15B H 0.364036 0.533106 0.485044 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4213(13) 0.4546(13) 0.4561(4) 0.0352(10) Uani 1 1 d . U . . .
H16A H 0.476289 0.430180 0.454986 0.042 Uiso 1 1 calc R U . . .
H16B H 0.416092 0.492848 0.439237 0.042 Uiso 1 1 calc R U . . .
C17 C 0.3874(12) 0.3411(14) 0.4250(4) 0.037(4) Uani 1 1 d . U . . .
H17A H 0.345485 0.300020 0.420073 0.044 Uiso 1 1 calc R U . . .
H17B H 0.390627 0.379323 0.407996 0.044 Uiso 1 1 calc R U . . .
C18 C 0.4672(16) 0.2988(18) 0.4278(5) 0.066(8) Uani 1 1 d . U . . .
H18A H 0.507904 0.338440 0.435047 0.079 Uiso 1 1 calc R U . . .
H18B H 0.484608 0.280982 0.407702 0.079 Uiso 1 1 calc R U . . .
C19 C 0.4677(14) 0.2213(15) 0.4495(4) 0.046(6) Uani 1 1 d . U . . .
H19A H 0.421722 0.184910 0.444583 0.055 Uiso 1 1 calc R U . . .
H19B H 0.518909 0.190406 0.446870 0.055 Uiso 1 1 calc R U . . .
C20 C 0.2758(11) 0.4155(11) 0.4478(4) 0.024(3) Uani 1 1 d . U . . .
H20A H 0.245364 0.375013 0.435916 0.029 Uiso 1 1 calc R U . . .
H20B H 0.275950 0.467480 0.436671 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2325(13) 0.4280(13) 0.4783(5) 0.0352(10) Uani 1 1 d . U . . .
H21A H 0.255036 0.476306 0.488571 0.042 Uiso 1 1 calc R U . . .
H21B H 0.173549 0.436594 0.475271 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0221(11) 0.4204(14) 0.5492(5) 0.037(5) Uani 1 1 d . U . . .
H22A H -0.010596 0.369947 0.548783 0.044 Uiso 1 1 calc R U . . .
H22B H -0.015718 0.467184 0.548317 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0710(13) 0.4241(16) 0.5783(4) 0.044(5) Uani 1 1 d . U . . .
H23A H 0.033896 0.413575 0.595236 0.053 Uiso 1 1 calc R U . . .
H23B H 0.093485 0.479497 0.580763 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1946(12) 0.3847(10) 0.6065(4) 0.022(3) Uani 1 1 d . U . . .
H24A H 0.234687 0.340661 0.609742 0.027 Uiso 1 1 calc R U . . .
H24B H 0.159180 0.387011 0.624244 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2402(13) 0.4647(12) 0.6040(5) 0.035(4) Uani 1 1 d . U . . .
H25A H 0.200015 0.508464 0.600566 0.042 Uiso 1 1 calc R U . . .
H25B H 0.266588 0.475691 0.623416 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3038(12) 0.4702(11) 0.5803(4) 0.027(4) Uani 1 1 d . U . . .
H26A H 0.345434 0.427879 0.583911 0.032 Uiso 1 1 calc R U . . .
H26B H 0.330942 0.523796 0.581697 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1117(13) 0.2748(13) 0.5835(5) 0.0352(10) Uani 1 1 d . U . . .
H27A H 0.152314 0.243586 0.595066 0.042 Uiso 1 1 calc R U . . .
H27B H 0.060145 0.275215 0.594866 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0980(14) 0.2335(13) 0.5532(5) 0.040(2) Uani 1 1 d . U . . .
H28 H 0.051089 0.203054 0.547997 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9213(13) 0.5227(11) 0.4804(4) 0.033(4) Uani 1 1 d . U . . .
H29A H 0.870546 0.490375 0.480270 0.040 Uiso 1 1 calc R U . . .
H29B H 0.967809 0.484482 0.480822 0.040 Uiso 1 1 calc R U . . .
C30 C 0.9256(13) 0.5742(11) 0.4525(4) 0.031(4) Uani 1 1 d . U . . .
H30A H 0.919934 0.538010 0.435060 0.037 Uiso 1 1 calc R U . . .
H30B H 0.980226 0.599386 0.451502 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8826(13) 0.6927(13) 0.4231(4) 0.0352(10) Uani 1 1 d . U . . .
H31A H 0.837578 0.731353 0.419344 0.042 Uiso 1 1 calc R U . . .
H31B H 0.885903 0.655912 0.405719 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9628(11) 0.7415(12) 0.4250(4) 0.027(4) Uani 1 1 d . U . . .
H32A H 1.008015 0.702639 0.428001 0.032 Uiso 1 1 calc R U . . .
H32B H 0.971758 0.768761 0.405660 0.032 Uiso 1 1 calc R U . . .
C33 C 0.9673(11) 0.8067(12) 0.4499(4) 0.026(4) Uani 1 1 d . U . . .
H33A H 1.019203 0.836701 0.448009 0.031 Uiso 1 1 calc R U . . .
H33B H 0.922491 0.846172 0.447021 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7760(13) 0.6106(15) 0.4461(5) 0.042(5) Uani 1 1 d . U . . .
H34A H 0.777820 0.558854 0.434885 0.051 Uiso 1 1 calc R U . . .
H34B H 0.743726 0.650097 0.434432 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7338(13) 0.5960(13) 0.4769(4) 0.0352(10) Uani 1 1 d . U . . .
H35A H 0.674752 0.587623 0.474081 0.042 Uiso 1 1 calc R U . . .
H35B H 0.756637 0.546754 0.486492 0.042 Uiso 1 1 calc R U . . .
C36 C 0.5274(11) 0.5990(13) 0.5510(5) 0.033(4) Uani 1 1 d . U . . .
H36A H 0.489745 0.552031 0.550483 0.039 Uiso 1 1 calc R U . . .
H36B H 0.494222 0.649237 0.551496 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5796(13) 0.5944(12) 0.5796(4) 0.033(4) Uani 1 1 d . U . . .
H37A H 0.544613 0.604895 0.597064 0.040 Uiso 1 1 calc R U . . .
H37B H 0.602033 0.538780 0.581538 0.040 Uiso 1 1 calc R U . . .
C38 C 0.7045(11) 0.6325(11) 0.6053(4) 0.023(3) Uani 1 1 d . U . . .
H38A H 0.670279 0.627880 0.623352 0.028 Uiso 1 1 calc R U . . .
H38B H 0.743542 0.677304 0.608704 0.028 Uiso 1 1 calc R U . . .
C39 C 0.7533(14) 0.5521(14) 0.6017(5) 0.043(5) Uani 1 1 d . U . . .
H39A H 0.782456 0.541514 0.620569 0.051 Uiso 1 1 calc R U . . .
H39B H 0.714034 0.507213 0.598771 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8132(13) 0.5494(13) 0.5771(5) 0.039(5) Uani 1 1 d . U . . .
H40A H 0.842633 0.496938 0.578101 0.047 Uiso 1 1 calc R U . . .
H40B H 0.853505 0.593257 0.580189 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6200(11) 0.7426(10) 0.5848(4) 0.022(3) Uani 1 1 d . U . . .
H41A H 0.661695 0.773527 0.595906 0.026 Uiso 1 1 calc R U . . .
H41B H 0.569760 0.741244 0.596901 0.026 Uiso 1 1 calc R U . . .
C42 C 0.6027(13) 0.7850(14) 0.5551(4) 0.0352(10) Uani 1 1 d . U . . .
H42A H 0.552550 0.762544 0.546096 0.042 Uiso 1 1 calc R U . . .
H42B H 0.594679 0.843937 0.558379 0.042 Uiso 1 1 calc R U . . .
C43 C 1.0041(13) 0.9137(13) 0.5436(4) 0.0352(10) Uani 1 1 d . U . . .
H43 H 1.061017 0.908399 0.540827 0.042 Uiso 1 1 calc R U . . .
C44 C 0.9635(12) 0.9163(13) 0.5739(4) 0.0352(10) Uani 1 1 d . U . . .
H44A H 0.948038 0.973260 0.578127 0.042 Uiso 1 1 calc R U . . .
H44B H 1.003939 0.899767 0.589012 0.042 Uiso 1 1 calc R U . . .
C45 C 0.8386(13) 0.8861(13) 0.6047(4) 0.0352(10) Uani 1 1 d . U . . .
H45A H 0.874843 0.886321 0.622297 0.042 Uiso 1 1 calc R U . . .
H45B H 0.795413 0.845278 0.608227 0.042 Uiso 1 1 calc R U . . .
C46 C 0.7997(12) 0.9700(13) 0.6014(4) 0.0352(10) Uani 1 1 d . U . . .
H46A H 0.781802 0.989503 0.621156 0.042 Uiso 1 1 calc R U . . .
H46B H 0.840796 1.008675 0.593711 0.042 Uiso 1 1 calc R U . . .
C47 C 0.7252(14) 0.9690(12) 0.5798(4) 0.038(5) Uani 1 1 d . U . . .
H47A H 0.688430 0.923768 0.585291 0.045 Uiso 1 1 calc R U . . .
H47B H 0.694604 1.020548 0.581824 0.045 Uiso 1 1 calc R U . . .
C48 C 0.9145(11) 0.7741(10) 0.5820(4) 0.018(3) Uani 1 1 d . U . . .
H48A H 0.965744 0.773438 0.593531 0.022 Uiso 1 1 calc R U . . .
H48B H 0.872890 0.744104 0.593477 0.022 Uiso 1 1 calc R U . . .
C49 C 0.9281(10) 0.7316(11) 0.5522(4) 0.020(3) Uani 1 1 d . U . . .
H49A H 0.977205 0.753765 0.542357 0.024 Uiso 1 1 calc R U . . .
H49B H 0.936336 0.672605 0.555387 0.024 Uiso 1 1 calc R U . . .
C50 C 0.6037(13) 0.9967(13) 0.4831(4) 0.0352(10) Uani 1 1 d . U . . .
H50A H 0.655957 1.026587 0.482441 0.042 Uiso 1 1 calc R U . . .
H50B H 0.558838 1.036812 0.483267 0.042 Uiso 1 1 calc R U . . .
C51 C 0.5960(13) 0.9396(12) 0.4554(4) 0.0352(10) Uani 1 1 d . U . . .
H51A H 0.542392 0.912301 0.456275 0.042 Uiso 1 1 calc R U . . .
H51B H 0.596379 0.973903 0.437258 0.042 Uiso 1 1 calc R U . . .
C52 C 0.6316(15) 0.8260(17) 0.4254(5) 0.054(6) Uani 1 1 d . U . . .
H52A H 0.678638 0.791523 0.419916 0.065 Uiso 1 1 calc R U . . .
H52B H 0.622000 0.863474 0.408564 0.065 Uiso 1 1 calc R U . . .
C53 C 0.5549(13) 0.7683(13) 0.4277(4) 0.0352(10) Uani 1 1 d . U . . .
H53A H 0.505782 0.803007 0.428366 0.042 Uiso 1 1 calc R U . . .
H53B H 0.551964 0.735933 0.409159 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5508(13) 0.7112(13) 0.4531(4) 0.0352(10) Uani 1 1 d . U . . .
H54A H 0.497728 0.682817 0.452279 0.042 Uiso 1 1 calc R U . . .
H54B H 0.593651 0.669587 0.450381 0.042 Uiso 1 1 calc R U . . .
C55 C 0.7419(11) 0.9076(12) 0.4463(4) 0.024(3) Uani 1 1 d . U . . .
H55A H 0.739631 0.958948 0.434768 0.029 Uiso 1 1 calc R U . . .
H55B H 0.771738 0.866901 0.434258 0.029 Uiso 1 1 calc R U . . .
C56 C 0.7885(9) 0.9226(10) 0.4769(4) 0.015(3) Uani 1 1 d . U . . .
H56A H 0.847200 0.930977 0.473173 0.018 Uiso 1 1 calc R U . . .
H56B H 0.766649 0.971532 0.486926 0.018 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3807(3) -0.1194(3) 0.51470(11) 0.0266(10) Uani 1 1 d . U . . .
Cl2 Cl 0.6406(3) 0.3796(3) 0.51376(11) 0.0266(10) Uani 1 1 d . U . . .
Cl3 Cl 0.1423(3) 0.6408(3) 0.51485(12) 0.0249(9) Uani 1 1 d . U . . .
Cl4 Cl 0.8785(3) 1.1396(3) 0.51568(11) 0.0262(10) Uani 1 1 d . U . . .
Cu1 Cu 0.16064(11) 0.21158(11) 0.49100(4) 0.0130(4) Uani 1 1 d . U . . .
Cu2 Cu 0.31253(12) 0.16239(11) 0.53703(4) 0.0146(4) Uani 1 1 d . U . . .
Cu3 Cu 0.35738(11) 0.31707(11) 0.49155(4) 0.0120(4) Uani 1 1 d . U . . .
Cu4 Cu 0.20708(11) 0.35939(11) 0.53887(4) 0.0122(4) Uani 1 1 d . U . . .
Cu5 Cu 0.85948(11) 0.70698(11) 0.49062(4) 0.0128(4) Uani 1 1 d . U . . .
Cu6 Cu 0.71184(11) 0.66013(11) 0.53849(4) 0.0129(4) Uani 1 1 d . U . . .
Cu7 Cu 0.66272(11) 0.81238(12) 0.49246(4) 0.0154(4) Uani 1 1 d . U . . .
Cu8 Cu 0.81703(11) 0.85732(11) 0.53793(4) 0.0116(4) Uani 1 1 d . U . . .
N1 N 0.1559(8) 0.1511(8) 0.4495(3) 0.017(3) Uani 1 1 d . U . . .
N2 N 0.3781(10) 0.1564(8) 0.5771(3) 0.023(3) Uani 1 1 d . U . . .
N3 N 0.1416(8) 0.3618(8) 0.5793(3) 0.016(3) Uani 1 1 d . U . . .
N4 N 0.3597(9) 0.3875(9) 0.4520(3) 0.022(3) Uani 1 1 d . U . . .
N5 N 0.6500(9) 0.6558(9) 0.5794(3) 0.020(3) Uani 1 1 d . U . . .
N6 N 0.6578(8) 0.8781(11) 0.4522(3) 0.026(3) Uani 1 1 d . U . . .
N7 N 0.8610(8) 0.6425(9) 0.4501(3) 0.019(3) Uani 1 1 d . U . . .
N8 N 0.8867(9) 0.8621(8) 0.5777(3) 0.018(3) Uani 1 1 d . U . . .
O1 O 0.0573(9) 0.2762(8) 0.4832(3) 0.032(3) Uani 1 1 d . U . . .
O2 O 0.2729(7) 0.1710(7) 0.4948(3) 0.016(2) Uani 1 1 d . U . . .
O3 O 0.0978(7) 0.0774(6) 0.5065(3) 0.018(2) Uani 1 1 d . U . . .
H3 H 0.137036 0.109812 0.506498 0.026 Uiso 1 1 calc R U . . .
O4 O 0.2485(9) 0.0601(8) 0.5459(3) 0.034(3) Uani 1 1 d D U . . .
O5 O 0.3526(6) 0.2751(6) 0.5342(2) 0.013(2) Uani 1 1 d . U . . .
O6 O 0.4435(7) 0.1027(7) 0.5197(3) 0.025(3) Uani 1 1 d . U . . .
H6 H 0.420696 0.057162 0.520230 0.038 Uiso 1 1 calc R U . . .
O7 O 0.2459(6) 0.3561(6) 0.4961(2) 0.011(2) Uani 1 1 d . U . . .
O8 O 0.4603(8) 0.2503(9) 0.4823(3) 0.034(3) Uani 1 1 d . U . . .
O9 O 0.4205(7) 0.4468(6) 0.5106(2) 0.016(2) Uani 1 1 d . U . . .
O10 O 0.1653(7) 0.2472(7) 0.5343(3) 0.018(2) Uani 1 1 d . U . . .
O11 O 0.2706(8) 0.4598(8) 0.5489(3) 0.033(3) Uani 1 1 d D U . . .
O12 O 0.0751(7) 0.4223(7) 0.5234(3) 0.021(3) Uani 1 1 d . U . . .
O13 O 0.5781(7) 0.5988(7) 0.5238(3) 0.020(3) Uani 1 1 d . U . . .
O14 O 0.6713(7) 0.7718(6) 0.5353(3) 0.018(2) Uani 1 1 d . U . . .
O15 O 0.7778(9) 0.5583(8) 0.5465(3) 0.034(3) Uani 1 1 d . U . . .
O16 O 0.7476(7) 0.6659(7) 0.4956(3) 0.018(2) Uani 1 1 d . U . . .
O17 O 0.9614(8) 0.7714(8) 0.4813(3) 0.029(3) Uani 1 1 d . U . . .
O18 O 0.9233(7) 0.5743(7) 0.5071(3) 0.021(3) Uani 1 1 d . U . . .
H18 H 0.883569 0.606062 0.506886 0.031 Uiso 1 1 calc R U . . .
O19 O 0.5603(8) 0.7473(9) 0.4837(3) 0.034(3) Uani 1 1 d D U . . .
O20 O 0.7761(6) 0.8516(6) 0.4953(2) 0.014(2) Uani 1 1 d . U . . .
O21 O 0.6000(7) 0.9448(7) 0.5102(3) 0.022(3) Uani 1 1 d . U . . .
H21 H 0.638625 0.911734 0.510038 0.033 Uiso 1 1 calc R U . . .
O22 O 0.8570(6) 0.7448(6) 0.5334(2) 0.012(2) Uani 1 1 d . U . . .
O23 O 0.7530(8) 0.9586(8) 0.5476(3) 0.030(3) Uani 1 1 d D U . . .
O24 O 0.9467(7) 0.9202(7) 0.5197(3) 0.023(3) Uani 1 1 d . U . . .
O25 O 0.9413(8) 1.0782(8) 0.5273(3) 0.038(3) Uani 1 1 d . U . . .
O26 O 0.9077(9) 1.1674(9) 0.4851(3) 0.047(4) Uani 1 1 d . U . . .
O27 O 0.8946(10) 1.2170(9) 0.5366(4) 0.061(5) Uani 1 1 d . U . . .
O28 O 0.7987(8) 1.1169(9) 0.5169(4) 0.052(4) Uani 1 1 d . U . . .
O29 O 0.6244(9) 0.2937(9) 0.5330(4) 0.054(4) Uani 1 1 d . U . . .
O30 O 0.6105(8) 0.3538(9) 0.4831(3) 0.040(3) Uani 1 1 d . U . . .
O31 O 0.5788(8) 0.4371(8) 0.5278(3) 0.041(3) Uani 1 1 d . U . . .
O32 O 0.7206(8) 0.4010(9) 0.5173(4) 0.043(3) Uani 1 1 d . U . . .
O33 O 0.4082(9) -0.1492(9) 0.4831(3) 0.044(3) Uani 1 1 d . U . . .
O34 O 0.4421(7) -0.0603(8) 0.5251(4) 0.052(5) Uani 1 1 d . U . . .
O35 O 0.3006(8) -0.0986(8) 0.5132(5) 0.076(6) Uani 1 1 d . U . . .
O36 O 0.3983(9) -0.2014(8) 0.5338(4) 0.054(4) Uani 1 1 d . U . . .
O37 O 0.2224(8) 0.6153(8) 0.5173(3) 0.038(3) Uani 1 1 d . U . . .
O38 O 0.1107(9) 0.6634(10) 0.4853(3) 0.046(4) Uani 1 1 d . U . . .
O39 O 0.1250(9) 0.7208(9) 0.5347(4) 0.059(4) Uani 1 1 d . U . . .
O40 O 0.0800(8) 0.5793(8) 0.5286(3) 0.040(3) Uani 1 1 d . U . . .
O41 O 0.2180(5) -0.1691(4) 0.41226(13) 0.032(3) Uani 1 1 d G . . . .
H41C H 0.238183 -0.213371 0.404810 0.048 Uiso 1 1 d G U . . .
H41D H 0.180842 -0.150217 0.400434 0.048 Uiso 1 1 d G U . . .
O42 O 0.1758(3) -0.1674(4) 0.47212(14) 0.042(4) Uani 1 1 d G . . . .
O43 O 0.3350(4) -0.3207(3) 0.55948(14) 0.042(4) Uani 1 1 d G . . . .
H43A H 0.311602 -0.296884 0.574440 0.064 Uiso 1 1 d G U . . .
H43B H 0.300057 -0.316679 0.545082 0.064 Uiso 1 1 d G U . . .
O44 O 0.3298(4) -0.2830(4) 0.61859(13) 0.025(3) Uani 1 1 d G . . . .
O45 O 0.4393(3) -0.1460(3) 0.59990(11) 0.037(3) Uani 1 1 d G . . . .
H45C H 0.451064 -0.189831 0.609723 0.055 Uiso 1 1 d G U . . .
H45D H 0.388286 -0.151302 0.595387 0.055 Uiso 1 1 d G U . . .
O46 O 0.5662(3) -0.0714(3) 0.63356(12) 0.037(3) Uani 1 1 d G . . . .
H46C H 0.521557 -0.094660 0.627818 0.055 Uiso 1 1 d G U . . .
H46D H 0.582197 -0.043774 0.618193 0.055 Uiso 1 1 d G U . . .
O47 O 0.5568(4) 0.1022(4) 0.64688(12) 0.026(3) Uani 1 1 d G . . . .
H47C H 0.560022 0.049812 0.644948 0.039 Uiso 1 1 d G U . . .
H47D H 0.516116 0.109729 0.658837 0.039 Uiso 1 1 d G U . . .
O48 O 0.6868(4) 0.1803(4) 0.56090(15) 0.052(5) Uani 1 1 d G . . . .
H48C H 0.736655 0.164723 0.558290 0.078 Uiso 1 1 d G U . . .
H48D H 0.689098 0.233017 0.560421 0.078 Uiso 1 1 d G U . . .
O49 O 0.6617(4) 0.2232(4) 0.61909(15) 0.027(3) Uani 1 1 d G . . . .
H49C H 0.632143 0.196844 0.631836 0.040 Uiso 1 1 d G U . . .
H49D H 0.692741 0.189307 0.609606 0.040 Uiso 1 1 d G U . . .
O50 O 0.3531(4) -0.0645(4) 0.43040(11) 0.038(3) Uani 1 1 d G . . . .
O51 O 0.8429(9) 0.3302(8) 0.4707(3) 0.044(4) Uani 1 1 d . . . . .
O52 O 0.5813(8) 0.3718(8) 0.59835(17) 0.028(3) Uani 1 1 d G . . . .
H52C H 0.531391 0.355455 0.596751 0.041 Uiso 1 1 d G U . . .
H52D H 0.609682 0.327398 0.599030 0.041 Uiso 1 1 d G U . . .
O53 O 0.6648(7) 0.4293(6) 0.42853(17) 0.033(3) Uani 1 1 d G . . . .
O54 O 0.5894(8) 0.5663(7) 0.39539(19) 0.035(3) Uani 1 1 d G . . . .
H54C H 0.542686 0.559922 0.404028 0.053 Uiso 1 1 d G U . . .
H54D H 0.623379 0.540020 0.406584 0.053 Uiso 1 1 d G U . . .
O55 O 0.4168(8) 0.5588(7) 0.3826(3) 0.030(3) Uani 1 1 d . . . . .
O56 O 0.3424(4) 0.6921(5) 0.46823(16) 0.053(5) Uani 1 1 d G . . . .
H56C H 0.329298 0.646050 0.476333 0.080 Uiso 1 1 d G U . . .
H56D H 0.321107 0.731627 0.478371 0.080 Uiso 1 1 d G U . . .
O57 O 0.1659(5) 0.7990(5) 0.62034(14) 0.029(3) Uani 1 1 d G . . . .
H57A H 0.166834 0.801403 0.601064 0.044 Uiso 1 1 d G U . . .
H57B H 0.124956 0.829221 0.625423 0.044 Uiso 1 1 d G U . . .
O58 O 0.1910(4) 0.8366(4) 0.56192(15) 0.055(5) Uani 1 1 d G . . . .
H58A H 0.202010 0.863797 0.545861 0.082 Uiso 1 1 d G U . . .
H58B H 0.229431 0.800659 0.563099 0.082 Uiso 1 1 d G U . . .
O59 O 0.0593(5) 0.9184(6) 0.64737(16) 0.026(3) Uani 1 1 d G . . . .
O60 O 0.2984(5) 0.6653(5) 0.40945(15) 0.031(3) Uani 1 1 d G . . . .
H60A H 0.301885 0.657894 0.428524 0.046 Uiso 1 1 d G U . . .
H60B H 0.330882 0.629259 0.401886 0.046 Uiso 1 1 d G U . . .
O61 O 0.1493(5) 0.5872(6) 0.42986(18) 0.031(3) Uani 1 1 d G . . . .
H61A H 0.156470 0.603480 0.448035 0.046 Uiso 1 1 d G U . . .
H61B H 0.195708 0.595574 0.421233 0.046 Uiso 1 1 d G U . . .
O62 O -0.0666(8) 1.1647(8) 0.6017(3) 0.031(3) Uani 1 1 d . . . . .
O63 O 0.0654(5) 1.0914(8) 0.6339(2) 0.038(3) Uani 1 1 d G . . . .
H63A H 0.040578 1.105512 0.617653 0.058 Uiso 1 1 d G U . . .
H63B H 0.041975 1.046468 0.639207 0.058 Uiso 1 1 d G U . . .
O64 O 0.6775(3) 1.1893(3) 0.47006(12) 0.064(6) Uani 1 1 d G . . . .
H64A H 0.674208 1.172676 0.451777 0.097 Uiso 1 1 d G U . . .
H64B H 0.650555 1.153311 0.480183 0.097 Uiso 1 1 d G U . . .
O65 O 0.8303(4) 1.3394(5) 0.56024(15) 0.044(4) Uani 1 1 d G . . . .
H65A H 0.864731 1.300882 0.556335 0.067 Uiso 1 1 d G U . . .
H65B H 0.836732 1.374057 0.545867 0.067 Uiso 1 1 d G U . . .
O66 O 0.8259(4) 1.3015(6) 0.61935(14) 0.025(3) Uani 1 1 d G . . . .
H66A H 0.815655 1.327367 0.635756 0.037 Uiso 1 1 d G U . . .
H66B H 0.785774 1.308199 0.607034 0.037 Uiso 1 1 d G U . . .
O67 O 0.4288(4) 1.0684(4) 0.39621(14) 0.033(3) Uani 1 1 d G . . . .
H67A H 0.481420 1.065611 0.395664 0.050 Uiso 1 1 d G U . . .
H67B H 0.413338 1.019688 0.400998 0.050 Uiso 1 1 d G U . . .
O68 O 0.7224(4) 1.1629(4) 0.41149(13) 0.033(3) Uani 1 1 d G . . . .
H68A H 0.763849 1.130843 0.413737 0.050 Uiso 1 1 d G U . . .
H68B H 0.682813 1.136423 0.403226 0.050 Uiso 1 1 d G U . . .
O69 O 0.6491(5) 0.9136(5) 0.34991(15) 0.028(3) Uani 1 1 d G . . . .
H69A H 0.641036 0.946876 0.364588 0.041 Uiso 1 1 d G U . . .
H69B H 0.697623 0.894614 0.352879 0.041 Uiso 1 1 d G U . . .
O70 O 0.6034(8) 1.0557(8) 0.3824(3) 0.029(3) Uani 1 1 d . . . . .
O71 O 0.8708(8) 1.0831(6) 0.4320(3) 0.033(3) Uani 1 1 d G . . . .
O72 O 0.8015(7) 0.3258(5) 0.4112(3) 0.029(3) Uani 1 1 d G . . . .
H72A H 0.770943 0.284635 0.406613 0.044 Uiso 1 1 d G U . . .
H72B H 0.843640 0.326628 0.399553 0.044 Uiso 1 1 d G U . . .
H1 H -0.003(13) 0.255(12) 0.488(5) 0.044 Uiso 1 1 d . U . . .
H4 H 0.205(8) 0.060(13) 0.533(4) 0.044 Uiso 1 1 d D U . . .
H8 H 0.522(13) 0.275(12) 0.486(5) 0.044 Uiso 1 1 d . U . . .
H11 H 0.315(8) 0.454(12) 0.536(4) 0.044 Uiso 1 1 d D U . . .
H15 H 0.832(12) 0.565(12) 0.531(5) 0.044 Uiso 1 1 d . U . . .
H17 H 1.022(13) 0.747(12) 0.490(5) 0.044 Uiso 1 1 d . U . . .
H19 H 0.546(13) 0.719(11) 0.501(3) 0.044 Uiso 1 1 d D U . . .
H23 H 0.705(7) 0.963(12) 0.537(4) 0.044 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.43(2) . ?
C1 C2 1.50(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.49(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N1 1.50(2) . ?
C3 C4 1.53(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O2 1.41(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.48(2) . ?
C5 C6 1.52(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.51(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.50(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O6 1.41(2) . ?
C8 C9 1.57(3) . ?
C8 H8A 0.9300 . ?
C9 N2 1.49(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.48(3) . ?
C10 C11 1.55(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.33(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O4 1.43(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.48(2) . ?
C13 N2 1.52(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.431(17) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O9 1.46(2) . ?
C15 C16 1.47(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.48(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.46(3) . ?
C17 N4 1.47(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.58(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O8 1.52(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N4 1.44(2) . ?
C20 C21 1.53(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 O7 1.41(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O12 1.42(2) . ?
C22 C23 1.51(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N3 1.52(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 N3 1.52(2) . ?
C24 C25 1.49(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.47(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O11 1.49(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.51(3) . ?
C27 N3 1.49(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O10 1.39(3) . ?
C28 H28 0.9300 . ?
C29 O18 1.44(2) . ?
C29 C30 1.48(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N7 1.52(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N7 1.48(2) . ?
C31 C32 1.52(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.52(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O17 1.50(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N7 1.47(2) . ?
C34 C35 1.54(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O16 1.41(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O13 1.45(2) . ?
C36 C37 1.51(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 N5 1.51(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N5 1.49(2) . ?
C38 C39 1.52(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.45(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O15 1.47(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 N5 1.50(2) . ?
C41 C42 1.50(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O14 1.42(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 O24 1.41(2) . ?
C43 C44 1.48(3) . ?
C43 H43 0.9300 . ?
C44 N8 1.52(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 N8 1.47(2) . ?
C45 C46 1.50(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.53(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 O23 1.50(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.50(2) . ?
C48 N8 1.50(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O22 1.429(18) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 O21 1.46(2) . ?
C50 C51 1.53(3) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 N6 1.41(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N6 1.51(3) . ?
C52 C53 1.55(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.45(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 O19 1.47(2) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 N6 1.46(2) . ?
C55 C56 1.56(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O20 1.416(18) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
Cl1 O35 1.335(14) . ?
Cl1 O34 1.449(12) . ?
Cl1 O33 1.538(15) . ?
Cl1 O36 1.590(15) . ?
Cl2 O32 1.343(14) . ?
Cl2 O30 1.494(13) . ?
Cl2 O31 1.495(13) . ?
Cl2 O29 1.644(16) . ?
Cl3 O37 1.358(13) . ?
Cl3 O38 1.446(13) . ?
Cl3 O40 1.536(13) . ?
Cl3 O39 1.582(15) . ?
Cl4 O28 1.338(14) . ?
Cl4 O26 1.496(14) . ?
Cl4 O25 1.505(13) . ?
Cl4 O27 1.572(14) . ?
Cu1 O2 1.931(11) . ?
Cu1 O10 1.991(12) . ?
Cu1 O1 1.994(14) . ?
Cu1 N1 2.071(14) . ?
Cu2 O5 1.932(10) . ?
Cu2 O2 1.969(11) . ?
Cu2 O4 1.983(13) . ?
Cu2 N2 2.057(14) . ?
Cu3 O7 1.914(11) . ?
Cu3 O5 1.996(11) . ?
Cu3 O8 2.019(13) . ?
Cu3 N4 2.081(14) . ?
Cu4 O10 1.939(11) . ?
Cu4 O11 1.965(13) . ?
Cu4 O7 1.986(11) . ?
Cu4 N3 2.068(14) . ?
Cu5 O16 1.933(11) . ?
Cu5 O22 1.978(11) . ?
Cu5 O17 1.986(13) . ?
Cu5 N7 2.064(14) . ?
Cu6 O14 1.919(11) . ?
Cu6 O16 1.977(12) . ?
Cu6 O15 1.987(14) . ?
Cu6 N5 2.058(14) . ?
Cu7 O20 1.938(11) . ?
Cu7 O14 2.001(12) . ?
Cu7 O19 1.994(14) . ?
Cu7 N6 2.067(15) . ?
Cu8 O22 1.935(11) . ?
Cu8 O23 1.977(13) . ?
Cu8 O20 1.992(11) . ?
Cu8 N8 2.081(14) . ?
O1 H1 1.1(2) . ?
O3 H3 0.8200 . ?
O4 H4 0.92(3) . ?
O6 H6 0.8200 . ?
O8 H8 1.1(2) . ?
O11 H11 0.92(3) . ?
O15 H15 1.1(2) . ?
O17 H17 1.1(2) . ?
O18 H18 0.8200 . ?
O19 H19 0.91(3) . ?
O21 H21 0.8200 . ?
O23 H23 0.92(3) . ?
O41 H41C 0.8500 . ?
O41 H41D 0.8501 . ?
O43 H43A 0.8500 . ?
O43 H43B 0.8499 . ?
O45 H45C 0.8501 . ?
O45 H45D 0.8499 . ?
O46 H46C 0.8501 . ?
O46 H46D 0.8497 . ?
O47 H47C 0.8500 . ?
O47 H47D 0.8499 . ?
O48 H48C 0.8502 . ?
O48 H48D 0.8500 . ?
O49 H49C 0.8498 . ?
O49 H49D 0.8499 . ?
O52 H52C 0.8499 . ?
O52 H52D 0.8498 . ?
O54 H54C 0.8500 . ?
O54 H54D 0.8499 . ?
O56 H56C 0.8500 . ?
O56 H56D 0.8500 . ?
O57 H57A 0.8498 . ?
O57 H57B 0.8500 . ?
O58 H58A 0.8500 . ?
O58 H58B 0.8500 . ?
O60 H60A 0.8499 . ?
O60 H60B 0.8500 . ?
O61 H61A 0.8503 . ?
O61 H61B 0.8502 . ?
O63 H63A 0.8500 . ?
O63 H63B 0.8499 . ?
O64 H64A 0.8498 . ?
O64 H64B 0.8500 . ?
O65 H65A 0.8499 . ?
O65 H65B 0.8501 . ?
O66 H66A 0.8499 . ?
O66 H66B 0.8501 . ?
O67 H67A 0.8499 . ?
O67 H67B 0.8499 . ?
O68 H68A 0.8501 . ?
O68 H68B 0.8502 . ?
O69 H69A 0.8499 . ?
O69 H69B 0.8499 . ?
O72 H72A 0.8501 . ?
O72 H72B 0.8503 . ?

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
O3 C1 C2 112.0(14) . . ?
O3 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
O3 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 115.3(14) . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
N1 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N1 C3 C4 112.0(15) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O2 C4 C3 109.0(16) . . ?
O2 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
O2 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
N1 C5 C6 116.6(15) . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C6 C5 H5B 108.2 . . ?
H5A C5 H5B 107.3 . . ?
C5 C6 C7 114.7(16) . . ?
C5 C6 H6A 108.6 . . ?
C7 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C7 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 C6 114.6(15) . . ?
O1 C7 H7A 108.6 . . ?
C6 C7 H7A 108.7 . . ?
O1 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
O6 C8 C9 108.3(17) . . ?
O6 C8 H8A 125.9 . . ?
C9 C8 H8A 125.8 . . ?
N2 C9 C8 113.1(17) . . ?
N2 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
N2 C10 C11 118.6(17) . . ?
N2 C10 H10A 107.7 . . ?
C11 C10 H10A 107.5 . . ?
N2 C10 H10B 107.7 . . ?
C11 C10 H10B 107.8 . . ?
H10A C10 H10B 107.1 . . ?
C12 C11 C10 120.3(19) . . ?
C12 C11 H11A 107.1 . . ?
C10 C11 H11A 107.1 . . ?
C12 C11 H11B 107.4 . . ?
C10 C11 H11B 107.4 . . ?
H11A C11 H11B 106.9 . . ?
C11 C12 O4 122(2) . . ?
C11 C12 H12A 106.7 . . ?
O4 C12 H12A 107.0 . . ?
C11 C12 H12B 107.0 . . ?
O4 C12 H12B 107.0 . . ?
H12A C12 H12B 106.7 . . ?
C14 C13 N2 109.1(13) . . ?
C14 C13 H13A 109.9 . . ?
N2 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
N2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
O5 C14 C13 109.9(13) . . ?
O5 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
O5 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O9 C15 C16 109.9(15) . . ?
O9 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
O9 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 N4 116.7(16) . . ?
C15 C16 H16A 108.1 . . ?
N4 C16 H16A 108.2 . . ?
C15 C16 H16B 108.0 . . ?
N4 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 N4 115.9(18) . . ?
C18 C17 H17A 108.3 . . ?
N4 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
N4 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 115(2) . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C19 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
O8 C19 C18 109.4(18) . . ?
O8 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O8 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
N4 C20 C21 111.0(15) . . ?
N4 C20 H20A 109.4 . . ?
C21 C20 H20A 109.4 . . ?
N4 C20 H20B 109.4 . . ?
C21 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
O7 C21 C20 108.0(16) . . ?
O7 C21 H21A 110.1 . . ?
C20 C21 H21A 110.1 . . ?
O7 C21 H21B 110.1 . . ?
C20 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O12 C22 C23 111.5(15) . . ?
O12 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
O12 C22 H22B 109.3 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 N3 113.0(16) . . ?
C22 C23 H23A 109.0 . . ?
N3 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
N3 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
N3 C24 C25 115.6(15) . . ?
N3 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
N3 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C26 C25 C24 116.7(15) . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25A 108.1 . . ?
C26 C25 H25B 108.1 . . ?
C24 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 O11 113.8(16) . . ?
C25 C26 H26A 108.8 . . ?
O11 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
O11 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 N3 110.6(16) . . ?
C28 C27 H27A 109.5 . . ?
N3 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
O10 C28 C27 110.3(17) . . ?
O10 C28 H28 124.8 . . ?
C27 C28 H28 124.8 . . ?
O18 C29 C30 110.6(15) . . ?
O18 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
O18 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 N7 115.6(15) . . ?
C29 C30 H30A 108.4 . . ?
N7 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
N7 C30 H30B 108.4 . . ?
H30A C30 H30B 107.4 . . ?
N7 C31 C32 116.1(16) . . ?
N7 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N7 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C33 C32 C31 116.1(15) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
O17 C33 C32 113.6(15) . . ?
O17 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
O17 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N7 C34 C35 111.1(16) . . ?
N7 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
N7 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
O16 C35 C34 108.8(16) . . ?
O16 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
O16 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O13 C36 C37 111.9(14) . . ?
O13 C36 H36A 109.2 . . ?
C37 C36 H36A 109.3 . . ?
O13 C36 H36B 109.3 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
N5 C37 C36 112.5(15) . . ?
N5 C37 H37A 109.1 . . ?
C36 C37 H37A 109.1 . . ?
N5 C37 H37B 109.1 . . ?
C36 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N5 C38 C39 116.1(15) . . ?
N5 C38 H38A 108.3 . . ?
C39 C38 H38A 108.3 . . ?
N5 C38 H38B 108.3 . . ?
C39 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C40 C39 C38 116.6(18) . . ?
C40 C39 H39A 108.2 . . ?
C38 C39 H39A 108.2 . . ?
C40 C39 H39B 108.1 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
C39 C40 O15 115.0(17) . . ?
C39 C40 H40A 108.5 . . ?
O15 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
O15 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
N5 C41 C42 110.3(15) . . ?
N5 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
N5 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
O14 C42 C41 108.7(16) . . ?
O14 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O14 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O24 C43 C44 112.4(17) . . ?
O24 C43 H43 123.9 . . ?
C44 C43 H43 123.8 . . ?
C43 C44 N8 116.2(16) . . ?
C43 C44 H44A 108.2 . . ?
N8 C44 H44A 108.2 . . ?
C43 C44 H44B 108.3 . . ?
N8 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
N8 C45 C46 112.2(16) . . ?
N8 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
N8 C45 H45B 109.1 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 112.3(17) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
O23 C47 C46 110.7(16) . . ?
O23 C47 H47A 109.5 . . ?
C46 C47 H47A 109.5 . . ?
O23 C47 H47B 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C49 C48 N8 111.5(13) . . ?
C49 C48 H48A 109.3 . . ?
N8 C48 H48A 109.3 . . ?
C49 C48 H48B 109.3 . . ?
N8 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
O22 C49 C48 108.8(13) . . ?
O22 C49 H49A 109.9 . . ?
C48 C49 H49A 109.9 . . ?
O22 C49 H49B 109.9 . . ?
C48 C49 H49B 109.9 . . ?
H49A C49 H49B 108.3 . . ?
O21 C50 C51 107.7(16) . . ?
O21 C50 H50A 110.1 . . ?
C51 C50 H50A 110.2 . . ?
O21 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
N6 C51 C50 116.3(17) . . ?
N6 C51 H51A 108.3 . . ?
C50 C51 H51A 108.2 . . ?
N6 C51 H51B 108.2 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
N6 C52 C53 120.5(17) . . ?
N6 C52 H52A 107.2 . . ?
C53 C52 H52A 107.2 . . ?
N6 C52 H52B 107.2 . . ?
C53 C52 H52B 107.2 . . ?
H52A C52 H52B 106.8 . . ?
C54 C53 C52 117.9(18) . . ?
C54 C53 H53A 107.9 . . ?
C52 C53 H53A 107.9 . . ?
C54 C53 H53B 107.8 . . ?
C52 C53 H53B 107.8 . . ?
H53A C53 H53B 107.2 . . ?
O19 C54 C53 116.7(17) . . ?
O19 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
O19 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
N6 C55 C56 110.0(13) . . ?
N6 C55 H55A 109.6 . . ?
C56 C55 H55A 109.7 . . ?
N6 C55 H55B 109.7 . . ?
C56 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O20 C56 C55 107.6(13) . . ?
O20 C56 H56A 110.2 . . ?
C55 C56 H56A 110.2 . . ?
O20 C56 H56B 110.2 . . ?
C55 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
O35 Cl1 O34 120.7(8) . . ?
O35 Cl1 O33 108.3(12) . . ?
O34 Cl1 O33 107.1(9) . . ?
O35 Cl1 O36 114.0(10) . . ?
O34 Cl1 O36 104.9(9) . . ?
O33 Cl1 O36 99.7(9) . . ?
O32 Cl2 O30 119.3(9) . . ?
O32 Cl2 O31 115.5(9) . . ?
O30 Cl2 O31 109.3(8) . . ?
O32 Cl2 O29 108.0(9) . . ?
O30 Cl2 O29 100.4(8) . . ?
O31 Cl2 O29 101.7(9) . . ?
O37 Cl3 O38 118.8(9) . . ?
O37 Cl3 O40 113.3(8) . . ?
O38 Cl3 O40 106.8(9) . . ?
O37 Cl3 O39 111.7(8) . . ?
O38 Cl3 O39 103.3(10) . . ?
O40 Cl3 O39 101.1(9) . . ?
O28 Cl4 O26 114.9(11) . . ?
O28 Cl4 O25 117.0(9) . . ?
O26 Cl4 O25 107.0(8) . . ?
O28 Cl4 O27 110.6(9) . . ?
O26 Cl4 O27 103.6(10) . . ?
O25 Cl4 O27 102.2(8) . . ?
O2 Cu1 O10 88.8(5) . . ?
O2 Cu1 O1 167.0(5) . . ?
O10 Cu1 O1 92.7(5) . . ?
O2 Cu1 N1 87.3(5) . . ?
O10 Cu1 N1 168.7(5) . . ?
O1 Cu1 N1 93.6(6) . . ?
O5 Cu2 O2 88.9(4) . . ?
O5 Cu2 O4 165.4(5) . . ?
O2 Cu2 O4 94.4(5) . . ?
O5 Cu2 N2 85.9(5) . . ?
O2 Cu2 N2 168.0(6) . . ?
O4 Cu2 N2 93.3(6) . . ?
O7 Cu3 O5 88.7(4) . . ?
O7 Cu3 O8 165.4(5) . . ?
O5 Cu3 O8 92.3(5) . . ?
O7 Cu3 N4 85.7(5) . . ?
O5 Cu3 N4 166.7(5) . . ?
O8 Cu3 N4 96.2(6) . . ?
O10 Cu4 O11 166.4(5) . . ?
O10 Cu4 O7 89.2(5) . . ?
O11 Cu4 O7 94.0(5) . . ?
O10 Cu4 N3 86.0(5) . . ?
O11 Cu4 N3 93.3(6) . . ?
O7 Cu4 N3 167.7(5) . . ?
O16 Cu5 O22 88.8(5) . . ?
O16 Cu5 O17 166.9(5) . . ?
O22 Cu5 O17 92.9(5) . . ?
O16 Cu5 N7 86.4(5) . . ?
O22 Cu5 N7 167.7(5) . . ?
O17 Cu5 N7 94.3(5) . . ?
O14 Cu6 O16 89.2(5) . . ?
O14 Cu6 O15 165.8(5) . . ?
O16 Cu6 O15 93.0(5) . . ?
O14 Cu6 N5 86.0(5) . . ?
O16 Cu6 N5 168.0(5) . . ?
O15 Cu6 N5 94.3(6) . . ?
O20 Cu7 O14 88.9(5) . . ?
O20 Cu7 O19 164.8(5) . . ?
O14 Cu7 O19 93.9(5) . . ?
O20 Cu7 N6 85.7(5) . . ?
O14 Cu7 N6 168.2(6) . . ?
O19 Cu7 N6 94.0(6) . . ?
O22 Cu8 O23 165.9(5) . . ?
O22 Cu8 O20 88.2(4) . . ?
O23 Cu8 O20 93.9(5) . . ?
O22 Cu8 N8 86.7(5) . . ?
O23 Cu8 N8 94.0(6) . . ?
O20 Cu8 N8 166.6(5) . . ?
C5 N1 C2 106.5(14) . . ?
C5 N1 C3 109.3(13) . . ?
C2 N1 C3 112.7(14) . . ?
C5 N1 Cu1 115.4(11) . . ?
C2 N1 Cu1 108.9(11) . . ?
C3 N1 Cu1 104.1(10) . . ?
C9 N2 C10 108.3(17) . . ?
C9 N2 C13 110.6(15) . . ?
C10 N2 C13 107.2(14) . . ?
C9 N2 Cu2 111.5(11) . . ?
C10 N2 Cu2 113.5(13) . . ?
C13 N2 Cu2 105.7(9) . . ?
C27 N3 C24 108.2(13) . . ?
C27 N3 C23 112.4(16) . . ?
C24 N3 C23 106.5(14) . . ?
C27 N3 Cu4 104.7(11) . . ?
C24 N3 Cu4 113.3(10) . . ?
C23 N3 Cu4 111.8(11) . . ?
C20 N4 C17 110.0(14) . . ?
C20 N4 C16 114.7(16) . . ?
C17 N4 C16 105.5(15) . . ?
C20 N4 Cu3 105.1(10) . . ?
C17 N4 Cu3 113.8(12) . . ?
C16 N4 Cu3 107.9(11) . . ?
C38 N5 C41 107.8(13) . . ?
C38 N5 C37 105.9(13) . . ?
C41 N5 C37 111.7(14) . . ?
C38 N5 Cu6 113.2(10) . . ?
C41 N5 Cu6 105.3(10) . . ?
C37 N5 Cu6 113.1(11) . . ?
C51 N6 C55 116.3(16) . . ?
C51 N6 C52 105.8(17) . . ?
C55 N6 C52 107.6(14) . . ?
C51 N6 Cu7 107.5(11) . . ?
C55 N6 Cu7 106.5(10) . . ?
C52 N6 Cu7 113.3(13) . . ?
C31 N7 C34 108.2(15) . . ?
C31 N7 C30 107.0(14) . . ?
C34 N7 C30 113.1(16) . . ?
C31 N7 Cu5 115.0(12) . . ?
C34 N7 Cu5 105.5(11) . . ?
C30 N7 Cu5 108.2(11) . . ?
C48 N8 C45 107.7(14) . . ?
C48 N8 C44 108.3(14) . . ?
C45 N8 C44 111.5(14) . . ?
C48 N8 Cu8 103.4(9) . . ?
C45 N8 Cu8 113.9(11) . . ?
C44 N8 Cu8 111.5(11) . . ?
C7 O1 Cu1 115.6(10) . . ?
C7 O1 H1 105(10) . . ?
Cu1 O1 H1 124(10) . . ?
C4 O2 Cu1 110.8(11) . . ?
C4 O2 Cu2 118.3(11) . . ?
Cu1 O2 Cu2 114.2(6) . . ?
C1 O3 H3 109.5 . . ?
C12 O4 Cu2 118.5(12) . . ?
C12 O4 H4 110(10) . . ?
Cu2 O4 H4 106(10) . . ?
C14 O5 Cu2 110.6(9) . . ?
C14 O5 Cu3 119.5(9) . . ?
Cu2 O5 Cu3 113.1(5) . . ?
C8 O6 H6 109.5 . . ?
C21 O7 Cu3 110.8(10) . . ?
C21 O7 Cu4 117.0(10) . . ?
Cu3 O7 Cu4 113.8(5) . . ?
C19 O8 Cu3 114.8(10) . . ?
C19 O8 H8 100(10) . . ?
Cu3 O8 H8 122(10) . . ?
C28 O10 Cu4 111.0(11) . . ?
C28 O10 Cu1 120.0(11) . . ?
Cu4 O10 Cu1 112.4(6) . . ?
C26 O11 Cu4 119.2(11) . . ?
C26 O11 H11 108(10) . . ?
Cu4 O11 H11 101(10) . . ?
C42 O14 Cu6 111.1(11) . . ?
C42 O14 Cu7 118.4(11) . . ?
Cu6 O14 Cu7 113.5(6) . . ?
C40 O15 Cu6 116.9(11) . . ?
C40 O15 H15 106(10) . . ?
Cu6 O15 H15 103(10) . . ?
C35 O16 Cu5 110.8(11) . . ?
C35 O16 Cu6 118.2(10) . . ?
Cu5 O16 Cu6 113.3(6) . . ?
C33 O17 Cu5 116.1(10) . . ?
C33 O17 H17 112(10) . . ?
Cu5 O17 H17 119(10) . . ?
C29 O18 H18 109.5 . . ?
C54 O19 Cu7 118.1(11) . . ?
C54 O19 H19 122(10) . . ?
Cu7 O19 H19 108(10) . . ?
C56 O20 Cu7 111.0(9) . . ?
C56 O20 Cu8 117.1(9) . . ?
Cu7 O20 Cu8 112.8(5) . . ?
C50 O21 H21 109.5 . . ?
C49 O22 Cu8 110.3(9) . . ?
C49 O22 Cu5 119.3(9) . . ?
Cu8 O22 Cu5 113.2(5) . . ?
C47 O23 Cu8 116.9(10) . . ?
C47 O23 H23 104(10) . . ?
Cu8 O23 H23 113(10) . . ?
H41C O41 H41D 109.5 . . ?
H43A O43 H43B 104.5 . . ?
H45C O45 H45D 104.5 . . ?
H46C O46 H46D 104.5 . . ?
H47C O47 H47D 104.5 . . ?
H48C O48 H48D 104.5 . . ?
H49C O49 H49D 109.5 . . ?
H52C O52 H52D 104.5 . . ?
H54C O54 H54D 104.5 . . ?
H56C O56 H56D 109.5 . . ?
H57A O57 H57B 104.5 . . ?
H58A O58 H58B 104.5 . . ?
H60A O60 H60B 104.5 . . ?
H61A O61 H61B 104.5 . . ?
H63A O63 H63B 104.5 . . ?
H64A O64 H64B 104.5 . . ?
H65A O65 H65B 104.5 . . ?
H66A O66 H66B 109.4 . . ?
H67A O67 H67B 104.5 . . ?
H68A O68 H68B 109.5 . . ?
H69A O69 H69B 104.5 . . ?
H72A O72 H72B 109.4 . . ?

_refine_diff_density_max         2.461
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.188



