# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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. 
# 
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data_C:\Users\GIFTME~1\DOCUME~1\MYPHDS~1\Sphe\Cumof\spe2
_database_code_depnum_ccdc_archive 'CCDC 2067198'
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-10-06 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            'C57 H67 Cu2 N11 O21'
_chemical_formula_weight         1369.29

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

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

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

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

_cell_length_a                   21.4117(12)
_cell_length_b                   11.5851(6)
_cell_length_c                   25.3771(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.5880(10)
_cell_angle_gamma                90
_cell_volume                     6118.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15369
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             2848
_exptl_transmission_factor_min   0.950
_exptl_transmission_factor_max   0.995
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            128836
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         28.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15369
_reflns_number_gt                11842
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+5.2484P] 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_number_reflns         15369
_refine_ls_number_parameters     854
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.21786(2) 0.83644(2) 0.23605(2) 0.01571(6) Uani 1 1 d . . . . .
Cu2 Cu 0.29779(2) 0.66079(2) 0.26273(2) 0.01548(6) Uani 1 1 d . . . . .
O1 O 0.23945(6) 0.57745(12) 0.20440(6) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.56964(7) 1.33423(14) 0.52281(7) 0.0186(3) Uani 1 1 d . . . . .
O3 O 0.16899(7) 0.72452(12) 0.18491(6) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.24409(7) -0.10838(12) -0.18909(6) 0.0231(3) Uani 1 1 d . . . . .
N5 N -0.05661(7) 0.17096(14) -0.02809(6) 0.0172(3) Uani 1 1 d . . . . .
O6 O 0.26531(6) 1.61013(12) 0.68251(6) 0.0223(3) Uani 1 1 d . . . . .
O7 O -0.07485(7) -0.06333(13) -0.12064(6) 0.0289(3) Uani 1 1 d . . . . .
O8 O 0.33536(7) 1.75395(12) 0.70978(6) 0.0249(3) Uani 1 1 d . . . . .
O9 O 0.34640(7) 0.76207(12) 0.31935(6) 0.0236(3) Uani 1 1 d . . . . .
O10 O 0.18130(7) -0.26544(12) -0.20726(6) 0.0237(3) Uani 1 1 d . . . . .
O11 O 0.28329(6) 0.91578(12) 0.29088(6) 0.0227(3) Uani 1 1 d . . . . .
O12 O 0.38335(7) 0.55040(13) 0.26901(6) 0.0271(3) Uani 1 1 d . . . . .
O13 O -0.09092(7) 0.40983(14) 0.04800(7) 0.0320(4) Uani 1 1 d . . . . .
N14 N 0.50775(8) 1.17094(15) 0.45552(7) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.490666 1.223983 0.471255 0.027 Uiso 1 1 calc R U . . .
N15 N 0.49777(7) 1.46776(15) 0.57554(7) 0.0205(3) Uani 1 1 d . . . . .
H15 H 0.483861 1.410910 0.554218 0.025 Uiso 1 1 calc R U . . .
O16 O 0.14720(7) 0.97262(14) 0.22265(7) 0.0262(3) Uani 1 1 d . . . . .
C17 C 0.59903(9) 1.42132(17) 0.55279(8) 0.0186(4) Uani 1 1 d . . . . .
C18 C 0.37994(9) 0.94569(17) 0.35508(8) 0.0198(4) Uani 1 1 d . . . . .
N19 N 0.01575(8) 0.03542(14) -0.07941(7) 0.0202(3) Uani 1 1 d . . . . .
H19 H 0.030285 0.088012 -0.055794 0.024 Uiso 1 1 calc R U . . .
N20 N 0.00487(8) 0.32825(14) 0.04342(7) 0.0210(3) Uani 1 1 d . . . . .
H20 H 0.021574 0.272917 0.028764 0.025 Uiso 1 1 calc R U . . .
C21 C 0.19584(9) -0.16816(17) -0.18571(8) 0.0193(4) Uani 1 1 d . . . . .
C22 C 0.15079(9) 0.42775(18) 0.14040(8) 0.0228(4) Uani 1 1 d . . . . .
H22 H 0.189712 0.397138 0.159457 0.027 Uiso 1 1 calc R U . . .
O23 O 0.58668(7) 1.57875(14) 0.60828(7) 0.0331(4) Uani 1 1 d . . . . .
C24 C 0.06075(9) -0.02035(17) -0.10408(8) 0.0196(4) Uani 1 1 d . . . . .
C25 C 0.31714(9) 1.66315(17) 0.68346(8) 0.0196(4) Uani 1 1 d . . . . .
C26 C 0.45320(9) 1.52092(17) 0.60104(8) 0.0188(4) Uani 1 1 d . . . . .
C27 C 0.33291(9) 0.86838(17) 0.31902(8) 0.0195(4) Uani 1 1 d . . . . .
O28 O 0.60289(7) 1.09397(14) 0.44702(7) 0.0374(4) Uani 1 1 d . . . . .
C30 C 0.56037(9) 1.49754(17) 0.58138(8) 0.0211(4) Uani 1 1 d . . . . .
C31 C 0.18595(9) 0.62145(17) 0.18048(8) 0.0196(4) Uani 1 1 d . . . . .
C32 C -0.09300(9) 0.24421(17) -0.00760(8) 0.0190(4) Uani 1 1 d . . . . .
C33 C 0.07946(9) 0.58902(17) 0.11649(8) 0.0211(4) Uani 1 1 d . . . . .
H33 H 0.070584 0.666898 0.119841 0.025 Uiso 1 1 calc R U . . .
C34 C 0.13802(9) 0.54443(17) 0.14482(8) 0.0192(4) Uani 1 1 d . . . . .
C35 C -0.06003(9) 0.33620(18) 0.03070(8) 0.0208(4) Uani 1 1 d . . . . .
C36 C 0.57221(9) 1.16817(18) 0.46504(9) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.15081(9) -0.11801(17) -0.15455(8) 0.0192(4) Uani 1 1 d . . . . .
C38 C 0.60547(9) 1.26591(17) 0.49913(8) 0.0203(4) Uani 1 1 d . . . . .
C39 C 0.36230(9) 1.61426(17) 0.65241(8) 0.0194(4) Uani 1 1 d . . . . .
C41 C 0.04760(9) 0.40274(17) 0.07861(8) 0.0196(4) Uani 1 1 d . . . . .
C42 C -0.08700(9) 0.09219(17) -0.06329(8) 0.0181(4) Uani 1 1 d . . . . .
N43 N -0.02171(10) 0.83281(18) 0.24780(9) 0.0366(5) Uani 1 1 d . . . . .
C44 C 0.10561(9) 0.35669(18) 0.10762(8) 0.0227(4) Uani 1 1 d . . . . .
H44 H 0.114073 0.278426 0.105029 0.027 Uiso 1 1 calc R U . . .
C45 C -0.15979(9) 0.24177(19) -0.02136(9) 0.0260(4) Uani 1 1 d . . . . .
H45 H -0.183362 0.294825 -0.006477 0.031 Uiso 1 1 calc R U . . .
C46 C 0.67059(10) 1.28266(19) 0.50419(9) 0.0264(4) Uani 1 1 d . . . . .
H46 H 0.693928 1.233295 0.487158 0.032 Uiso 1 1 calc R U . . .
C47 C 0.46609(9) 1.09297(17) 0.42153(8) 0.0204(4) Uani 1 1 d . . . . .
C48 C 0.34800(9) 1.51682(18) 0.62029(9) 0.0243(4) Uani 1 1 d . . . . .
H48 H 0.308066 1.481724 0.616099 0.029 Uiso 1 1 calc R U . . .
C49 C 0.11627(9) 0.04030(19) -0.10649(9) 0.0248(4) Uani 1 1 d . . . . .
H49 H 0.123485 0.113326 -0.091038 0.030 Uiso 1 1 calc R U . . .
C50 C 0.37081(10) 1.06431(18) 0.35150(9) 0.0249(4) Uani 1 1 d . . . . .
H50 H 0.335535 1.094303 0.326652 0.030 Uiso 1 1 calc R U . . .
C51 C 0.41340(10) 1.13828(18) 0.38433(9) 0.0254(4) Uani 1 1 d . . . . .
H51 H 0.406982 1.217659 0.381649 0.031 Uiso 1 1 calc R U . . .
C52 C -0.19030(9) 0.1597(2) -0.05731(9) 0.0285(5) Uani 1 1 d . . . . .
H52 H -0.234923 0.156032 -0.067150 0.034 Uiso 1 1 calc R U . . .
C54 C -0.04783(9) 0.01288(17) -0.08987(8) 0.0200(4) Uani 1 1 d . . . . .
C55 C 0.42233(10) 1.66507(19) 0.65786(9) 0.0275(5) Uani 1 1 d . . . . .
H55 H 0.432118 1.731613 0.678668 0.033 Uiso 1 1 calc R U . . .
C57 C 0.09667(10) -0.17929(18) -0.15015(8) 0.0239(4) Uani 1 1 d . . . . .
H57 H 0.090530 -0.253852 -0.163972 0.029 Uiso 1 1 calc R U . . .
N58 N 0.48329(9) 0.58453(17) 0.25548(8) 0.0303(4) Uani 1 1 d . . . . .
C59 C 0.43295(10) 0.90105(18) 0.39197(8) 0.0223(4) Uani 1 1 d . . . . .
H59 H 0.439597 0.821691 0.394240 0.027 Uiso 1 1 calc R U . . .
C61 C 0.05146(10) -0.13110(18) -0.12542(9) 0.0239(4) Uani 1 1 d . . . . .
H61 H 0.015089 -0.172857 -0.123152 0.029 Uiso 1 1 calc R U . . .
C62 C 0.16088(9) -0.00810(18) -0.13193(9) 0.0237(4) Uani 1 1 d . . . . .
H62 H 0.197574 0.033060 -0.133844 0.028 Uiso 1 1 calc R U . . .
C63 C 0.03418(9) 0.51936(18) 0.08338(8) 0.0225(4) Uani 1 1 d . . . . .
H63 H -0.004802 0.550102 0.064515 0.027 Uiso 1 1 calc R U . . .
C66 C 0.66430(10) 1.4453(2) 0.55993(9) 0.0282(5) Uani 1 1 d . . . . .
H66 H 0.683058 1.507625 0.580893 0.034 Uiso 1 1 calc R U . . .
C68 C 0.47602(10) 0.97455(18) 0.42543(8) 0.0229(4) Uani 1 1 d . . . . .
H68 H 0.511297 0.944624 0.450293 0.027 Uiso 1 1 calc R U . . .
C69 C 0.27904(13) 0.3350(2) 0.28435(10) 0.0379(6) Uani 1 1 d . . . . .
H69A H 0.312980 0.390761 0.293786 0.057 Uiso 1 1 calc R U . . .
H69B H 0.282739 0.280114 0.313279 0.057 Uiso 1 1 calc R U . . .
H69C H 0.238279 0.373418 0.278537 0.057 Uiso 1 1 calc R U . . .
O70 O 0.32231(9) 0.27499(16) 0.15895(7) 0.0432(4) Uani 1 1 d . . . . .
C72 C 0.46780(10) 1.61926(19) 0.63317(9) 0.0278(5) Uani 1 1 d . . . . .
H72 H 0.507930 1.653877 0.637977 0.033 Uiso 1 1 calc R U . . .
C73 C -0.15352(9) 0.08240(19) -0.07866(9) 0.0245(4) Uani 1 1 d . . . . .
H73 H -0.172864 0.025219 -0.102740 0.029 Uiso 1 1 calc R U . . .
N74 N 0.28378(9) 0.27516(15) 0.23497(8) 0.0279(4) Uani 1 1 d . . . . .
C75 C 0.70020(10) 1.3742(2) 0.53504(10) 0.0336(5) Uani 1 1 d . . . . .
H75 H 0.743880 1.387596 0.538974 0.040 Uiso 1 1 calc R U . . .
C76 C 0.39255(9) 1.47088(18) 0.59428(9) 0.0246(4) Uani 1 1 d . . . . .
H76 H 0.381931 1.406335 0.572208 0.030 Uiso 1 1 calc R U . . .
C78 C 0.31920(11) 0.3174(2) 0.20272(10) 0.0322(5) Uani 1 1 d . . . . .
H78 H 0.343240 0.383496 0.214086 0.039 Uiso 1 1 calc R U . . .
C82 C 0.24343(12) 0.1746(2) 0.21854(11) 0.0374(6) Uani 1 1 d . . . . .
H82A H 0.200058 0.199017 0.203445 0.056 Uiso 1 1 calc R U . . .
H82B H 0.244532 0.126395 0.249499 0.056 Uiso 1 1 calc R U . . .
H82C H 0.259000 0.132034 0.191796 0.056 Uiso 1 1 calc R U . . .
O29 O 0.41205(9) 0.28185(17) 0.50211(8) 0.0339(4) Uani 1 1 d . . . . .
O40 O 0.09391(8) 0.26903(18) 0.47883(9) 0.0539(6) Uani 1 1 d . . . . .
O56 O 0.39503(11) 0.34841(19) 0.08928(9) 0.0488(5) Uani 1 1 d . . . . .
C1 C 0.43561(10) 0.60196(19) 0.27957(9) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.441782 0.657588 0.306727 0.032 Uiso 1 1 calc R U . . .
O2 O 0.04849(9) 0.98153(17) 0.27270(9) 0.0548(6) Uani 1 1 d . . . . .
C3 C -0.00119(13) 0.9287(2) 0.27402(12) 0.0439(6) Uani 1 1 d . . . . .
H3 H -0.026573 0.959599 0.295645 0.053 Uiso 1 1 calc R U . . .
C9 C 0.01312(13) 0.7788(2) 0.21152(12) 0.0436(6) Uani 1 1 d . . . . .
H9A H -0.000706 0.811678 0.175959 0.065 Uiso 1 1 calc R U . . .
H9B H 0.004675 0.697320 0.209754 0.065 Uiso 1 1 calc R U . . .
H9C H 0.058359 0.791724 0.224905 0.065 Uiso 1 1 calc R U . . .
C12 C 0.54319(11) 0.6477(2) 0.27080(12) 0.0430(6) Uani 1 1 d . . . . .
H12A H 0.541917 0.698432 0.300433 0.065 Uiso 1 1 calc R U . . .
H12B H 0.549212 0.692166 0.240461 0.065 Uiso 1 1 calc R U . . .
H12C H 0.578147 0.594311 0.281656 0.065 Uiso 1 1 calc R U . . .
C11 C 0.47725(15) 0.5012(3) 0.21209(13) 0.0573(8) Uani 1 1 d . . . . .
H11A H 0.501946 0.433637 0.225366 0.086 Uiso 1 1 calc R U . . .
H11B H 0.492895 0.534343 0.182983 0.086 Uiso 1 1 calc R U . . .
H11C H 0.432909 0.480253 0.199131 0.086 Uiso 1 1 calc R U . . .
C13 C -0.08144(15) 0.7793(3) 0.25214(15) 0.0652(10) Uani 1 1 d . . . . .
H13A H -0.098758 0.820171 0.278393 0.098 Uiso 1 1 calc R U . . .
H13B H -0.073576 0.700420 0.263360 0.098 Uiso 1 1 calc R U . . .
H13C H -0.111582 0.781791 0.217554 0.098 Uiso 1 1 calc R U . . .
N6 N 0.19208(9) 0.19784(19) 0.51869(8) 0.0348(4) Uani 1 1 d . . . . .
N8 N 0.23323(11) 1.0730(2) 0.40332(9) 0.0430(5) Uani 1 1 d . . . . .
C4 C 0.13168(11) 0.1884(2) 0.49180(10) 0.0366(6) Uani 1 1 d . . . . .
H4 H 0.116344 0.114584 0.481793 0.044 Uiso 1 1 calc R U . . .
C16 C 0.28227(13) 1.1378(3) 0.42902(11) 0.0452(7) Uani 1 1 d . . . . .
H16 H 0.317071 1.099283 0.450757 0.054 Uiso 1 1 calc R U . . .
C28 C 0.22101(16) 0.3087(3) 0.53635(14) 0.0578(8) Uani 1 1 d . . . . .
H28A H 0.189932 0.368850 0.524870 0.087 Uiso 1 1 calc R U . . .
H28B H 0.257145 0.321278 0.520703 0.087 Uiso 1 1 calc R U . . .
H28C H 0.235112 0.309480 0.575162 0.087 Uiso 1 1 calc R U . . .
C43 C 0.23370(16) 0.9472(3) 0.40915(14) 0.0575(8) Uani 1 1 d . . . . .
H43A H 0.272852 0.923568 0.433752 0.086 Uiso 1 1 calc R U . . .
H43B H 0.230843 0.911911 0.374426 0.086 Uiso 1 1 calc R U . . .
H43C H 0.197704 0.923585 0.423076 0.086 Uiso 1 1 calc R U . . .
C10 C 0.17851(16) 1.1234(4) 0.36721(14) 0.0682(10) Uani 1 1 d . . . . .
H10A H 0.182103 1.206020 0.368920 0.102 Uiso 1 1 calc R U . . .
H10B H 0.140117 1.100062 0.377647 0.102 Uiso 1 1 calc R U . . .
H10C H 0.176630 1.098063 0.330861 0.102 Uiso 1 1 calc R U . . .
O5 O 0.28615(10) 1.24388(19) 0.42688(9) 0.0553(5) Uani 1 1 d . . . . .
C6 C 0.22971(13) 0.0951(3) 0.53857(11) 0.0486(7) Uani 1 1 d . . . . .
H6A H 0.236315 0.090701 0.577269 0.073 Uiso 1 1 calc R U . . .
H6B H 0.270535 0.099303 0.529160 0.073 Uiso 1 1 calc R U . . .
H6C H 0.207040 0.027621 0.522369 0.073 Uiso 1 1 calc R U . . .
O14 O 0.70816(15) 1.1133(3) 0.39942(13) 0.1046(10) Uani 1 1 d . . . . .
H2 H 0.1197(16) 0.969(3) 0.2372(14) 0.059(10) Uiso 1 1 d . . . . .
H5 H 0.1311(15) 1.001(3) 0.1916(14) 0.062(10) Uiso 1 1 d . . . . .
H6 H 0.3737(17) 0.285(3) 0.4762(14) 0.063(10) Uiso 1 1 d . . . . .
H7 H 0.3662(16) 0.325(3) 0.1114(13) 0.062(10) Uiso 1 1 d . . . . .
H8 H 0.4078(14) 0.241(3) 0.5235(13) 0.040(9) Uiso 1 1 d . . . . .
H9 H 0.3911(19) 0.415(4) 0.0826(16) 0.084(14) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.9551(14) . ?
Cu1 O11 1.9564(14) . ?
Cu1 O10 1.9718(13) 4_566 ?
Cu1 O6 1.9775(13) 4_585 ?
Cu1 O16 2.1568(16) . ?
Cu1 Cu2 2.6427(3) . ?
Cu2 O1 1.9532(14) . ?
Cu2 O9 1.9550(14) . ?
Cu2 O4 1.9614(13) 4_566 ?
Cu2 O8 1.9839(13) 4_585 ?
Cu2 O12 2.2091(14) . ?
O1 C31 1.270(2) . ?
N2 C17 1.330(2) . ?
N2 C38 1.339(2) . ?
O3 C31 1.261(2) . ?
O4 C21 1.263(2) . ?
N5 C42 1.334(2) . ?
N5 C32 1.337(2) . ?
O6 C25 1.264(2) . ?
O7 C54 1.229(2) . ?
O8 C25 1.258(2) . ?
O9 C27 1.265(2) . ?
O10 C21 1.259(2) . ?
O11 C27 1.258(2) . ?
O12 C1 1.241(3) . ?
O13 C35 1.222(2) . ?
N14 C36 1.345(2) . ?
N14 C47 1.412(2) . ?
N15 C30 1.358(2) . ?
N15 C26 1.414(2) . ?
C17 C66 1.394(3) . ?
C17 C30 1.508(3) . ?
C18 C50 1.388(3) . ?
C18 C59 1.390(3) . ?
C18 C27 1.490(3) . ?
N19 C54 1.350(2) . ?
N19 C24 1.422(2) . ?
N20 C35 1.354(2) . ?
N20 C41 1.413(2) . ?
C21 C37 1.500(2) . ?
C22 C44 1.388(3) . ?
C22 C34 1.389(3) . ?
O23 C30 1.220(2) . ?
C24 C61 1.389(3) . ?
C24 C49 1.395(3) . ?
C25 C39 1.495(2) . ?
C26 C72 1.393(3) . ?
C26 C76 1.395(3) . ?
O28 C36 1.233(2) . ?
C31 C34 1.494(3) . ?
C32 C45 1.390(3) . ?
C32 C35 1.502(3) . ?
C33 C63 1.384(3) . ?
C33 C34 1.390(3) . ?
C36 C38 1.499(3) . ?
C37 C57 1.386(3) . ?
C37 C62 1.392(3) . ?
C38 C46 1.384(3) . ?
C39 C48 1.384(3) . ?
C39 C55 1.391(3) . ?
C41 C63 1.393(3) . ?
C41 C44 1.393(3) . ?
C42 C73 1.390(3) . ?
C42 C54 1.506(3) . ?
N43 C3 1.316(3) . ?
N43 C13 1.449(3) . ?
N43 C9 1.455(3) . ?
C45 C52 1.372(3) . ?
C46 C75 1.380(3) . ?
C47 C68 1.388(3) . ?
C47 C51 1.392(3) . ?
C48 C76 1.387(3) . ?
C49 C62 1.390(3) . ?
C50 C51 1.380(3) . ?
C52 C73 1.384(3) . ?
C55 C72 1.382(3) . ?
C57 C61 1.388(3) . ?
N58 C1 1.323(3) . ?
N58 C11 1.447(3) . ?
N58 C12 1.448(3) . ?
C59 C68 1.389(3) . ?
C66 C75 1.378(3) . ?
C69 N74 1.456(3) . ?
O70 C78 1.231(3) . ?
N74 C78 1.333(3) . ?
N74 C82 1.452(3) . ?
O40 C4 1.229(3) . ?
O2 C3 1.235(3) . ?
N6 C4 1.317(3) . ?
N6 C28 1.451(4) . ?
N6 C6 1.460(3) . ?
N8 C16 1.330(4) . ?
N8 C10 1.432(4) . ?
N8 C43 1.465(4) . ?
C16 O5 1.234(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O11 164.98(6) . . ?
O3 Cu1 O10 88.01(6) . 4_566 ?
O11 Cu1 O10 91.02(6) . 4_566 ?
O3 Cu1 O6 91.88(6) . 4_585 ?
O11 Cu1 O6 86.78(6) . 4_585 ?
O10 Cu1 O6 171.12(6) 4_566 4_585 ?
O3 Cu1 O16 97.71(6) . . ?
O11 Cu1 O16 97.30(6) . . ?
O10 Cu1 O16 92.08(6) 4_566 . ?
O6 Cu1 O16 96.73(6) 4_585 . ?
O3 Cu1 Cu2 82.69(4) . . ?
O11 Cu1 Cu2 82.37(4) . . ?
O10 Cu1 Cu2 80.57(4) 4_566 . ?
O6 Cu1 Cu2 90.61(4) 4_585 . ?
O16 Cu1 Cu2 172.63(5) . . ?
O1 Cu2 O9 171.48(6) . . ?
O1 Cu2 O4 87.44(6) . 4_566 ?
O9 Cu2 O4 90.94(6) . 4_566 ?
O1 Cu2 O8 91.25(6) . 4_585 ?
O9 Cu2 O8 88.18(6) . 4_585 ?
O4 Cu2 O8 165.19(6) 4_566 4_585 ?
O1 Cu2 O12 98.07(6) . . ?
O9 Cu2 O12 90.29(6) . . ?
O4 Cu2 O12 111.93(6) 4_566 . ?
O8 Cu2 O12 82.86(6) 4_585 . ?
O1 Cu2 Cu1 85.76(4) . . ?
O9 Cu2 Cu1 85.82(4) . . ?
O4 Cu2 Cu1 87.64(4) 4_566 . ?
O8 Cu2 Cu1 77.55(4) 4_585 . ?
O12 Cu2 Cu1 160.13(4) . . ?
C31 O1 Cu2 120.54(13) . . ?
C17 N2 C38 117.47(16) . . ?
C31 O3 Cu1 124.53(13) . . ?
C21 O4 Cu2 118.77(12) . 4_565 ?
C42 N5 C32 117.21(16) . . ?
C25 O6 Cu1 115.18(12) . 4_586 ?
C25 O8 Cu2 130.64(13) . 4_586 ?
C27 O9 Cu2 119.89(13) . . ?
C21 O10 Cu1 126.17(12) . 4_565 ?
C27 O11 Cu1 124.51(13) . . ?
C1 O12 Cu2 115.30(14) . . ?
C36 N14 C47 124.68(17) . . ?
C30 N15 C26 126.47(17) . . ?
N2 C17 C66 123.42(18) . . ?
N2 C17 C30 118.70(16) . . ?
C66 C17 C30 117.87(17) . . ?
C50 C18 C59 119.51(18) . . ?
C50 C18 C27 119.36(19) . . ?
C59 C18 C27 121.13(18) . . ?
C54 N19 C24 125.59(17) . . ?
C35 N20 C41 125.82(17) . . ?
O10 C21 O4 125.71(17) . . ?
O10 C21 C37 116.85(17) . . ?
O4 C21 C37 117.43(17) . . ?
C44 C22 C34 120.19(19) . . ?
C61 C24 C49 119.59(17) . . ?
C61 C24 N19 122.81(17) . . ?
C49 C24 N19 117.60(18) . . ?
O8 C25 O6 125.32(17) . . ?
O8 C25 C39 115.99(17) . . ?
O6 C25 C39 118.67(17) . . ?
C72 C26 C76 119.08(17) . . ?
C72 C26 N15 122.77(17) . . ?
C76 C26 N15 118.14(17) . . ?
O11 C27 O9 126.14(18) . . ?
O11 C27 C18 116.41(17) . . ?
O9 C27 C18 117.44(18) . . ?
O23 C30 N15 124.84(18) . . ?
O23 C30 C17 119.17(17) . . ?
N15 C30 C17 115.98(17) . . ?
O3 C31 O1 125.72(18) . . ?
O3 C31 C34 116.63(17) . . ?
O1 C31 C34 117.63(18) . . ?
N5 C32 C45 123.25(18) . . ?
N5 C32 C35 118.28(16) . . ?
C45 C32 C35 118.43(17) . . ?
C63 C33 C34 121.03(19) . . ?
C22 C34 C33 119.39(18) . . ?
C22 C34 C31 120.66(18) . . ?
C33 C34 C31 119.94(18) . . ?
O13 C35 N20 124.99(19) . . ?
O13 C35 C32 121.06(17) . . ?
N20 C35 C32 113.95(16) . . ?
O28 C36 N14 124.32(19) . . ?
O28 C36 C38 121.21(18) . . ?
N14 C36 C38 114.45(17) . . ?
C57 C37 C62 119.13(17) . . ?
C57 C37 C21 119.82(18) . . ?
C62 C37 C21 120.99(17) . . ?
N2 C38 C46 123.15(18) . . ?
N2 C38 C36 117.44(16) . . ?
C46 C38 C36 119.40(17) . . ?
C48 C39 C55 118.38(17) . . ?
C48 C39 C25 122.58(18) . . ?
C55 C39 C25 118.98(18) . . ?
C63 C41 C44 120.16(18) . . ?
C63 C41 N20 122.10(18) . . ?
C44 C41 N20 117.70(18) . . ?
N5 C42 C73 123.36(17) . . ?
N5 C42 C54 118.80(16) . . ?
C73 C42 C54 117.78(17) . . ?
C3 N43 C13 121.2(2) . . ?
C3 N43 C9 121.5(2) . . ?
C13 N43 C9 117.2(2) . . ?
C22 C44 C41 119.93(19) . . ?
C52 C45 C32 118.81(18) . . ?
C75 C46 C38 118.61(19) . . ?
C68 C47 C51 120.46(18) . . ?
C68 C47 N14 121.63(19) . . ?
C51 C47 N14 117.90(18) . . ?
C39 C48 C76 120.76(19) . . ?
C62 C49 C24 120.19(19) . . ?
C51 C50 C18 120.8(2) . . ?
C50 C51 C47 119.4(2) . . ?
C45 C52 C73 118.86(18) . . ?
O7 C54 N19 124.48(18) . . ?
O7 C54 C42 119.61(17) . . ?
N19 C54 C42 115.84(17) . . ?
C72 C55 C39 121.71(19) . . ?
C37 C57 C61 121.03(19) . . ?
C1 N58 C11 120.9(2) . . ?
C1 N58 C12 122.0(2) . . ?
C11 N58 C12 117.2(2) . . ?
C68 C59 C18 120.22(19) . . ?
C57 C61 C24 119.77(19) . . ?
C49 C62 C37 120.22(19) . . ?
C33 C63 C41 119.29(19) . . ?
C75 C66 C17 118.12(19) . . ?
C47 C68 C59 119.59(19) . . ?
C55 C72 C26 119.64(19) . . ?
C52 C73 C42 118.49(19) . . ?
C78 N74 C82 120.3(2) . . ?
C78 N74 C69 121.2(2) . . ?
C82 N74 C69 118.15(19) . . ?
C66 C75 C46 119.22(19) . . ?
C48 C76 C26 120.42(19) . . ?
O70 C78 N74 124.5(2) . . ?
O12 C1 N58 125.5(2) . . ?
O2 C3 N43 126.3(2) . . ?
C4 N6 C28 122.0(2) . . ?
C4 N6 C6 120.4(2) . . ?
C28 N6 C6 117.0(2) . . ?
C16 N8 C10 121.1(3) . . ?
C16 N8 C43 121.7(3) . . ?
C10 N8 C43 117.1(3) . . ?
O40 C4 N6 125.5(3) . . ?
O5 C16 N8 126.4(3) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_C:\Users\GIFTME~1\DOCUME~1\MYPHDS~1\Sphe\Sphe\bm41_sq
_database_code_depnum_ccdc_archive 'CCDC 2067199'
_audit_update_record             
;
2021-03-01 deposited with the CCDC.	2021-10-06 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            'C50 H40 Cu2 N8 O16 Pd2'
_chemical_formula_weight         1348.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   19.6662(2)
_cell_length_b                   20.91510(10)
_cell_length_c                   18.3648(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.440(2)
_cell_angle_gamma                90
_cell_volume                     6703.96(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11270
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             2696
_exptl_transmission_factor_min   0.955
_exptl_transmission_factor_max   0.995
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    5.496
_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   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34584
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.298
_diffrn_reflns_theta_max         72.125
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.871
_reflns_number_total             11270
_reflns_number_gt                10981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_max     0.721
_reflns_Friedel_fraction_full    0.752

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+45.1921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.379(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11270
_refine_ls_number_parameters     709
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.033
_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
Pd1 Pd 0.32672(3) -0.19662(3) 0.42163(3) 0.02674(15) Uani 1 1 d . . . . .
Pd2 Pd 0.58122(3) 0.68476(3) 0.59362(3) 0.02914(16) Uani 1 1 d . . . . .
Cu1 Cu 0.51527(7) 0.22420(6) 0.55228(7) 0.0245(3) Uani 1 1 d . . . . .
Cu2 Cu 0.37775(7) 0.25999(5) 0.44518(7) 0.0248(3) Uani 1 1 d . . . . .
O73 O 0.4177(4) 0.7705(3) 0.8685(4) 0.0317(13) Uani 1 1 d . . . . .
O36 O 0.3491(4) 0.1722(3) 0.4565(4) 0.0324(13) Uani 1 1 d . . . . .
O77 O 0.6257(4) 0.2012(3) 0.6524(4) 0.0282(12) Uani 1 1 d . . . . .
O57 O 0.4259(4) 0.3440(3) 0.4536(4) 0.0329(13) Uani 1 1 d . . . . .
O64 O 0.6253(4) 0.5980(3) 0.4213(4) 0.0364(14) Uani 1 1 d . . . . .
O72 O 0.5398(4) 0.7875(3) 0.9618(4) 0.0335(14) Uani 1 1 d . . . . .
O35 O 0.4706(4) 0.1397(3) 0.5315(4) 0.0352(14) Uani 1 1 d . . . . .
N46 N 0.6078(4) 0.7351(4) 0.5238(5) 0.0286(15) Uani 1 1 d . . . . .
O27 O 0.3063(4) -0.3896(3) 0.3811(5) 0.0403(16) Uani 1 1 d . . . . .
O20 O 0.3607(4) -0.2857(3) 0.0400(4) 0.0348(14) Uani 1 1 d . . . . .
O74 O 0.5884(5) 0.8801(3) 0.6087(5) 0.0444(18) Uani 1 1 d . . . . .
O56 O 0.5413(4) 0.3153(3) 0.5539(4) 0.0330(14) Uani 1 1 d . . . . .
O19 O 0.4714(4) -0.2405(3) 0.1280(4) 0.0373(14) Uani 1 1 d . . . . .
O90 O 0.2707(4) 0.2846(3) 0.3469(4) 0.0378(15) Uani 1 1 d . . . . .
O37 O 0.2636(4) -0.1193(3) 0.5849(5) 0.0405(16) Uani 1 1 d . . . . .
N47 N 0.5935(5) 0.6124(4) 0.5276(5) 0.0339(17) Uani 1 1 d . . . . .
N9 N 0.2856(4) -0.2499(4) 0.4769(5) 0.0295(16) Uani 1 1 d . . . . .
C28 C 0.3301(5) -0.0636(4) 0.4922(6) 0.0269(17) Uani 1 1 d . . . . .
N10 N 0.3308(5) -0.2827(3) 0.3725(5) 0.0304(16) Uani 1 1 d . . . . .
N39 N 0.5733(5) 0.7736(3) 0.6340(5) 0.0307(16) Uani 1 1 d . . . . .
C30 C 0.4263(5) 0.0128(4) 0.5047(5) 0.0323(19) Uani 1 1 d . . . . .
H30 H 0.475499 0.021882 0.512393 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2656(5) -0.2216(4) 0.5289(5) 0.0294(18) Uani 1 1 d . . . . .
C29 C 0.4054(6) -0.0493(4) 0.5066(6) 0.0341(19) Uani 1 1 d . . . . .
H29 H 0.440711 -0.082051 0.517321 0.041 Uiso 1 1 calc R U . . .
N2 N 0.3090(4) -0.1288(3) 0.4903(5) 0.0281(15) Uani 1 1 d . . . . .
C68 C 0.5105(6) 0.7889(4) 0.8233(5) 0.0278(18) Uani 1 1 d . . . . .
C34 C 0.3984(5) 0.1304(4) 0.4926(5) 0.0268(18) Uani 1 1 d . . . . .
C71 C 0.4867(5) 0.7823(4) 0.8885(6) 0.0284(18) Uani 1 1 d . . . . .
C54 C 0.6233(5) 0.4985(4) 0.5515(6) 0.0317(19) Uani 1 1 d . . . . .
H54 H 0.675442 0.507202 0.573626 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6540(6) 0.7363(5) 0.4265(7) 0.041(2) Uani 1 1 d . . . . .
H44 H 0.669871 0.714913 0.392606 0.049 Uiso 1 1 calc R U . . .
C41 C 0.6097(5) 0.7983(4) 0.5298(6) 0.0304(19) Uani 1 1 d . . . . .
C33 C 0.2776(5) -0.0137(4) 0.4785(6) 0.0308(18) Uani 1 1 d . . . . .
H33 H 0.228387 -0.022670 0.470548 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2486(5) -0.3512(4) 0.5002(6) 0.0313(18) Uani 1 1 d . . . . .
H7 H 0.242372 -0.394837 0.489475 0.038 Uiso 1 1 calc R U . . .
C31 C 0.3740(6) 0.0633(4) 0.4912(6) 0.0302(19) Uani 1 1 d . . . . .
C45 C 0.6294(5) 0.7027(4) 0.4732(6) 0.0288(18) Uani 1 1 d . . . . .
C32 C 0.2997(5) 0.0489(4) 0.4768(6) 0.0316(19) Uani 1 1 d . . . . .
H32 H 0.264504 0.081781 0.465858 0.038 Uiso 1 1 calc R U . . .
C52 C 0.5214(5) 0.4218(4) 0.5124(5) 0.0281(17) Uani 1 1 d . . . . .
C11 C 0.3070(5) -0.3326(4) 0.3999(5) 0.0276(18) Uani 1 1 d . . . . .
C48 C 0.6175(5) 0.6313(4) 0.4715(6) 0.0323(19) Uani 1 1 d . . . . .
C8 C 0.2799(5) -0.3128(4) 0.4612(5) 0.0262(17) Uani 1 1 d . . . . .
C40 C 0.5891(6) 0.8227(4) 0.5960(7) 0.0319(18) Uani 1 1 d . . . . .
C65 C 0.5534(6) 0.7866(4) 0.6978(6) 0.0297(18) Uani 1 1 d . . . . .
C6 C 0.2270(6) -0.3242(5) 0.5549(6) 0.034(2) Uani 1 1 d . . . . .
H6 H 0.207060 -0.349982 0.581735 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5982(5) 0.4357(4) 0.5467(6) 0.0305(18) Uani 1 1 d . . . . .
H53 H 0.633899 0.402724 0.566837 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3913(5) -0.2783(4) 0.1808(6) 0.0315(19) Uani 1 1 d . . . . .
C3 C 0.2788(5) -0.1501(4) 0.5370(5) 0.0316(19) Uani 1 1 d . . . . .
C67 C 0.4581(6) 0.8041(5) 0.7424(6) 0.041(2) Uani 1 1 d . . . . .
H67 H 0.407983 0.814837 0.729903 0.049 Uiso 1 1 calc R U . . .
C55 C 0.4930(5) 0.3553(4) 0.5048(5) 0.0277(17) Uani 1 1 d . . . . .
C16 C 0.4416(5) -0.2574(5) 0.2581(6) 0.036(2) Uani 1 1 d . . . . .
H16 H 0.488017 -0.239261 0.267135 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6555(7) 0.8033(5) 0.4297(7) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.670724 0.826890 0.396842 0.055 Uiso 1 1 calc R U . . .
C66 C 0.4801(6) 0.8032(5) 0.6802(6) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.445037 0.814028 0.626778 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2345(6) -0.2587(5) 0.5705(6) 0.0338(19) Uani 1 1 d . . . . .
H5 H 0.219607 -0.240217 0.606945 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4085(5) -0.2677(4) 0.1104(5) 0.0280(18) Uani 1 1 d . . . . .
C51 C 0.4679(5) 0.4722(4) 0.4826(6) 0.0318(18) Uani 1 1 d . . . . .
H51 H 0.415689 0.463192 0.458132 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3221(5) -0.3071(4) 0.1676(6) 0.0326(19) Uani 1 1 d . . . . .
H14 H 0.288541 -0.322345 0.115785 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4239(5) -0.2628(4) 0.3224(6) 0.0329(18) Uani 1 1 d . . . . .
H17 H 0.458891 -0.249502 0.374768 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3524(6) -0.2889(4) 0.3085(5) 0.0294(18) Uani 1 1 d . . . . .
C13 C 0.3036(6) -0.3129(4) 0.2314(6) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.258273 -0.332982 0.222620 0.042 Uiso 1 1 calc R U . . .
C42 C 0.6331(6) 0.8343(5) 0.4843(7) 0.043(2) Uani 1 1 d . . . . .
H42 H 0.634482 0.878670 0.488548 0.052 Uiso 1 1 calc R U . . .
C69 C 0.5845(6) 0.7757(5) 0.8399(6) 0.035(2) Uani 1 1 d . . . . .
H69 H 0.620800 0.768041 0.893805 0.042 Uiso 1 1 calc R U . . .
C50 C 0.4925(6) 0.5352(4) 0.4896(6) 0.034(2) Uani 1 1 d . . . . .
H50 H 0.457015 0.568299 0.471645 0.041 Uiso 1 1 calc R U . . .
C49 C 0.5703(6) 0.5486(4) 0.5233(6) 0.033(2) Uani 1 1 d . . . . .
C70 C 0.6068(5) 0.7735(5) 0.7784(6) 0.039(2) Uani 1 1 d . . . . .
H70 H 0.657034 0.763430 0.791001 0.047 Uiso 1 1 calc R U . . .
N20 N 0.5165(6) 0.6178(4) 0.7652(6) 0.043(2) Uani 1 1 d . . . . .
O1 O 0.3739(4) -0.1378(3) 0.3672(4) 0.0387(15) Uani 1 1 d . . . . .
O2 O 0.5701(4) 0.6318(3) 0.6830(4) 0.0391(15) Uani 1 1 d . . . . .
C23 C 0.5139(6) 0.6323(4) 0.6962(6) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.3455(6) -0.1227(5) 0.2912(6) 0.036(2) Uani 1 1 d . . . . .
N25 N 0.3875(6) -0.0888(5) 0.2674(6) 0.053(2) Uani 1 1 d . . . . .
C26 C 0.4354(6) 0.6458(5) 0.6238(7) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.441982 0.663663 0.579323 0.068 Uiso 1 1 calc R U . . .
H26B H 0.408019 0.675579 0.640415 0.068 Uiso 1 1 calc R U . . .
H26C H 0.406864 0.606673 0.606269 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2681(7) -0.1444(6) 0.2325(8) 0.056(3) Uani 1 1 d . . . . .
H36A H 0.247387 -0.170441 0.260494 0.083 Uiso 1 1 calc R U . . .
H36B H 0.270886 -0.168860 0.189720 0.083 Uiso 1 1 calc R U . . .
H36C H 0.235645 -0.107896 0.208999 0.083 Uiso 1 1 calc R U . . .
C19 C 0.5923(8) 0.6044(7) 0.8359(8) 0.058(3) Uani 1 1 d . . . . .
H19A H 0.631967 0.612968 0.820636 0.088 Uiso 1 1 calc R U . . .
H19B H 0.594601 0.560387 0.851589 0.088 Uiso 1 1 calc R U . . .
H19C H 0.599315 0.631282 0.881262 0.088 Uiso 1 1 calc R U . . .
C20 C 0.4524(8) 0.6185(6) 0.7833(9) 0.061(3) Uani 1 1 d . . . . .
H20A H 0.447962 0.660083 0.802712 0.091 Uiso 1 1 calc R U . . .
H20B H 0.460482 0.587165 0.824673 0.091 Uiso 1 1 calc R U . . .
H20C H 0.406256 0.608606 0.734394 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3633(8) -0.0707(8) 0.1821(8) 0.067(4) Uani 1 1 d . . . . .
H25A H 0.388896 -0.097241 0.159724 0.101 Uiso 1 1 calc R U . . .
H25B H 0.376183 -0.026738 0.179790 0.101 Uiso 1 1 calc R U . . .
H25C H 0.308898 -0.076251 0.150824 0.101 Uiso 1 1 calc R U . . .
C37 C 0.4647(8) -0.0660(8) 0.3259(9) 0.074(4) Uani 1 1 d . . . . .
H37A H 0.460172 -0.032727 0.359430 0.111 Uiso 1 1 calc R U . . .
H37B H 0.490320 -0.049737 0.296265 0.111 Uiso 1 1 calc R U . . .
H37C H 0.493642 -0.100896 0.360212 0.111 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N9 1.919(8) . ?
Pd1 N10 2.032(7) . ?
Pd1 N2 2.033(7) . ?
Pd1 O1 2.055(6) . ?
Pd2 N46 1.910(7) . ?
Pd2 N47 2.022(8) . ?
Pd2 N39 2.034(7) . ?
Pd2 O2 2.074(7) . ?
Cu1 O35 1.932(6) . ?
Cu1 O72 1.948(6) 2_564 ?
Cu1 O56 1.970(6) . ?
Cu1 O19 1.976(6) 2 ?
Cu1 O77 2.155(6) . ?
Cu2 O36 1.960(6) . ?
Cu2 O57 1.968(6) . ?
Cu2 O20 1.994(6) 2 ?
Cu2 O73 2.007(6) 2_564 ?
Cu2 O90 2.110(6) . ?
O73 C71 1.256(11) . ?
O36 C34 1.246(11) . ?
O57 C55 1.240(11) . ?
O64 C48 1.221(11) . ?
O72 C71 1.272(11) . ?
O35 C34 1.276(11) . ?
N46 C41 1.324(12) . ?
N46 C45 1.367(11) . ?
O27 C11 1.239(11) . ?
O20 C18 1.256(11) . ?
O74 C40 1.223(11) . ?
O56 C55 1.275(11) . ?
O19 C18 1.260(11) . ?
O37 C3 1.233(11) . ?
N47 C48 1.374(12) . ?
N47 C49 1.401(11) . ?
N9 C4 1.329(11) . ?
N9 C8 1.341(11) . ?
C28 C33 1.406(13) . ?
C28 C29 1.411(13) . ?
C28 N2 1.422(11) . ?
N10 C11 1.335(11) . ?
N10 C12 1.428(11) . ?
N39 C40 1.356(11) . ?
N39 C65 1.422(11) . ?
C30 C29 1.367(13) . ?
C30 C31 1.415(13) . ?
C4 C5 1.411(13) . ?
C4 C3 1.512(13) . ?
N2 C3 1.324(12) . ?
C68 C69 1.371(14) . ?
C68 C67 1.400(14) . ?
C68 C71 1.480(12) . ?
C34 C31 1.478(12) . ?
C54 C53 1.392(13) . ?
C54 C49 1.398(14) . ?
C44 C45 1.358(13) . ?
C44 C43 1.402(15) . ?
C41 C42 1.355(14) . ?
C41 C40 1.535(14) . ?
C33 C32 1.384(13) . ?
C7 C6 1.380(13) . ?
C7 C8 1.394(12) . ?
C31 C32 1.393(14) . ?
C45 C48 1.509(13) . ?
C52 C53 1.374(13) . ?
C52 C51 1.409(13) . ?
C52 C55 1.483(12) . ?
C11 C8 1.509(12) . ?
C65 C66 1.368(14) . ?
C65 C70 1.392(14) . ?
C6 C5 1.391(14) . ?
C15 C16 1.375(14) . ?
C15 C14 1.404(13) . ?
C15 C18 1.495(12) . ?
C67 C66 1.397(13) . ?
C16 C17 1.382(13) . ?
C43 C42 1.424(15) . ?
C51 C50 1.389(13) . ?
C14 C13 1.383(14) . ?
C17 C12 1.417(13) . ?
C12 C13 1.387(14) . ?
C69 C70 1.386(13) . ?
C50 C49 1.389(14) . ?
N20 C23 1.281(13) . ?
N20 C20 1.442(15) . ?
N20 C19 1.485(16) . ?
O1 C24 1.283(12) . ?
O2 C23 1.235(11) . ?
C23 C26 1.530(15) . ?
C24 N25 1.307(13) . ?
C24 C36 1.474(16) . ?
N25 C25 1.461(15) . ?
N25 C37 1.477(17) . ?

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
N9 Pd1 N10 80.4(3) . . ?
N9 Pd1 N2 80.9(3) . . ?
N10 Pd1 N2 161.3(3) . . ?
N9 Pd1 O1 177.5(3) . . ?
N10 Pd1 O1 101.2(3) . . ?
N2 Pd1 O1 97.4(3) . . ?
N46 Pd2 N47 82.2(3) . . ?
N46 Pd2 N39 80.3(3) . . ?
N47 Pd2 N39 162.4(3) . . ?
N46 Pd2 O2 171.0(3) . . ?
N47 Pd2 O2 99.2(3) . . ?
N39 Pd2 O2 98.4(3) . . ?
O35 Cu1 O72 89.2(3) . 2_564 ?
O35 Cu1 O56 168.3(3) . . ?
O72 Cu1 O56 88.2(3) 2_564 . ?
O35 Cu1 O19 89.4(3) . 2 ?
O72 Cu1 O19 169.4(3) 2_564 2 ?
O56 Cu1 O19 91.0(3) . 2 ?
O35 Cu1 O77 98.7(2) . . ?
O72 Cu1 O77 98.7(3) 2_564 . ?
O56 Cu1 O77 92.9(3) . . ?
O19 Cu1 O77 91.9(3) 2 . ?
O36 Cu2 O57 168.4(3) . . ?
O36 Cu2 O20 89.3(3) . 2 ?
O57 Cu2 O20 87.7(3) . 2 ?
O36 Cu2 O73 90.1(3) . 2_564 ?
O57 Cu2 O73 90.5(3) . 2_564 ?
O20 Cu2 O73 167.6(3) 2 2_564 ?
O36 Cu2 O90 95.5(3) . . ?
O57 Cu2 O90 96.0(3) . . ?
O20 Cu2 O90 100.3(3) 2 . ?
O73 Cu2 O90 92.1(3) 2_564 . ?
C71 O73 Cu2 125.2(6) . 2_565 ?
C34 O36 Cu2 121.5(6) . . ?
C55 O57 Cu2 122.3(6) . . ?
C71 O72 Cu1 119.1(6) . 2_565 ?
C34 O35 Cu1 122.6(6) . . ?
C41 N46 C45 123.2(8) . . ?
C41 N46 Pd2 120.0(6) . . ?
C45 N46 Pd2 116.7(6) . . ?
C18 O20 Cu2 118.1(6) . 2_554 ?
C55 O56 Cu1 121.3(6) . . ?
C18 O19 Cu1 126.4(6) . 2_554 ?
C48 N47 C49 116.6(8) . . ?
C48 N47 Pd2 114.3(6) . . ?
C49 N47 Pd2 128.4(6) . . ?
C4 N9 C8 124.7(8) . . ?
C4 N9 Pd1 117.3(6) . . ?
C8 N9 Pd1 118.1(6) . . ?
C33 C28 C29 119.8(8) . . ?
C33 C28 N2 121.7(8) . . ?
C29 C28 N2 118.5(8) . . ?
C11 N10 C12 122.0(7) . . ?
C11 N10 Pd1 115.6(6) . . ?
C12 N10 Pd1 122.3(6) . . ?
C40 N39 C65 119.7(7) . . ?
C40 N39 Pd2 115.5(6) . . ?
C65 N39 Pd2 124.8(5) . . ?
C29 C30 C31 120.7(9) . . ?
N9 C4 C5 119.3(8) . . ?
N9 C4 C3 114.6(8) . . ?
C5 C4 C3 126.1(8) . . ?
C30 C29 C28 119.9(8) . . ?
C3 N2 C28 121.4(7) . . ?
C3 N2 Pd1 115.0(6) . . ?
C28 N2 Pd1 123.5(6) . . ?
C69 C68 C67 117.9(8) . . ?
C69 C68 C71 120.1(8) . . ?
C67 C68 C71 121.8(8) . . ?
O36 C34 O35 125.6(8) . . ?
O36 C34 C31 119.3(8) . . ?
O35 C34 C31 115.0(8) . . ?
O73 C71 O72 125.2(8) . . ?
O73 C71 C68 118.9(8) . . ?
O72 C71 C68 115.9(8) . . ?
C53 C54 C49 120.1(9) . . ?
C45 C44 C43 119.9(10) . . ?
N46 C41 C42 120.5(9) . . ?
N46 C41 C40 113.1(7) . . ?
C42 C41 C40 126.3(8) . . ?
C32 C33 C28 119.6(8) . . ?
C6 C7 C8 119.7(8) . . ?
C32 C31 C30 119.1(8) . . ?
C32 C31 C34 120.8(8) . . ?
C30 C31 C34 120.1(8) . . ?
C44 C45 N46 119.0(9) . . ?
C44 C45 C48 126.6(8) . . ?
N46 C45 C48 114.3(7) . . ?
C33 C32 C31 120.9(8) . . ?
C53 C52 C51 119.2(8) . . ?
C53 C52 C55 121.9(8) . . ?
C51 C52 C55 118.9(8) . . ?
O27 C11 N10 127.4(9) . . ?
O27 C11 C8 120.7(8) . . ?
N10 C11 C8 111.9(7) . . ?
O64 C48 N47 127.4(9) . . ?
O64 C48 C45 120.6(8) . . ?
N47 C48 C45 111.9(7) . . ?
N9 C8 C7 117.9(8) . . ?
N9 C8 C11 114.0(7) . . ?
C7 C8 C11 128.1(8) . . ?
O74 C40 N39 128.2(10) . . ?
O74 C40 C41 120.6(8) . . ?
N39 C40 C41 111.2(8) . . ?
C66 C65 C70 119.8(9) . . ?
C66 C65 N39 120.9(9) . . ?
C70 C65 N39 118.7(8) . . ?
C7 C6 C5 120.9(8) . . ?
C52 C53 C54 120.7(8) . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 C18 120.2(9) . . ?
C14 C15 C18 120.2(8) . . ?
O37 C3 N2 127.8(9) . . ?
O37 C3 C4 120.0(8) . . ?
N2 C3 C4 112.2(7) . . ?
C66 C67 C68 120.7(9) . . ?
O57 C55 O56 126.7(8) . . ?
O57 C55 C52 118.2(8) . . ?
O56 C55 C52 115.0(8) . . ?
C15 C16 C17 120.8(9) . . ?
C44 C43 C42 118.6(9) . . ?
C65 C66 C67 120.0(9) . . ?
C6 C5 C4 117.5(8) . . ?
O20 C18 O19 125.5(8) . . ?
O20 C18 C15 119.0(8) . . ?
O19 C18 C15 115.6(8) . . ?
C50 C51 C52 120.4(8) . . ?
C13 C14 C15 120.3(9) . . ?
C16 C17 C12 119.8(8) . . ?
C13 C12 C17 119.1(8) . . ?
C13 C12 N10 122.9(9) . . ?
C17 C12 N10 117.6(8) . . ?
C14 C13 C12 120.3(9) . . ?
C41 C42 C43 118.9(9) . . ?
C68 C69 C70 121.8(9) . . ?
C49 C50 C51 119.9(8) . . ?
C50 C49 C54 119.6(8) . . ?
C50 C49 N47 118.7(9) . . ?
C54 C49 N47 121.7(9) . . ?
C69 C70 C65 119.6(9) . . ?
C23 N20 C20 125.8(11) . . ?
C23 N20 C19 118.4(9) . . ?
C20 N20 C19 115.6(10) . . ?
C24 O1 Pd1 127.6(6) . . ?
C23 O2 Pd2 125.5(7) . . ?
O2 C23 N20 124.2(10) . . ?
O2 C23 C26 117.8(9) . . ?
N20 C23 C26 117.8(9) . . ?
O1 C24 N25 118.3(10) . . ?
O1 C24 C36 120.3(9) . . ?
N25 C24 C36 121.4(10) . . ?
C24 N25 C25 123.7(10) . . ?
C24 N25 C37 121.8(10) . . ?
C25 N25 C37 114.5(10) . . ?

_refine_diff_density_max         1.027
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.094



