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

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

data_Cd-CDA-MOF
_database_code_depnum_ccdc_archive 'CCDC 2278988'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H84 Cd3 N6 O36'
_chemical_formula_weight         1706.45

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'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   36.833(5)
_cell_length_b                   10.2950(14)
_cell_length_c                   20.105(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.065(6)
_cell_angle_gamma                90
_cell_volume                     7455.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    10680
_cell_measurement_theta_min      2.835
_cell_measurement_theta_max      30.681

_exptl_crystal_description       rectangular
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_F_000             3480
_exptl_transmission_factor_min   0.481
_exptl_transmission_factor_max   0.697
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20273
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         30.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.902
_reflns_number_total             10680
_reflns_number_gt                6679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10680
_refine_ls_number_parameters     457
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2476
_refine_ls_wR_factor_gt          0.2264
_refine_ls_goodness_of_fit_ref   1.340
_refine_ls_restrained_S_all      1.339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.13421(2) 0.49364(3) 0.68190(2) 0.02199(13) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 1.000000 0.500000 0.0510(2) Uani 1 2 d S . P . .
O11 O 0.64174(12) 0.7399(5) 0.6799(3) 0.0564(15) Uani 1 1 d . . . . .
O12 O 0.58854(11) 0.8407(4) 0.6581(3) 0.0448(12) Uani 1 1 d . . . . .
O13 O 0.64072(12) 0.2477(4) 0.6976(3) 0.0504(13) Uani 1 1 d . . . . .
O14 O 0.58819(12) 0.1493(4) 0.6603(3) 0.0488(13) Uani 1 1 d . . . . .
N11 N 0.48951(14) 0.4904(4) 0.6263(4) 0.0437(16) Uani 1 1 d . . . . .
H11 H 0.480204 0.423629 0.642331 0.052 Uiso 1 1 calc R U . . .
C11 C 0.58698(15) 0.6114(5) 0.6613(3) 0.0284(12) Uani 1 1 d . . . . .
C12 C 0.60615(16) 0.4943(4) 0.6718(3) 0.0286(12) Uani 1 1 d . . . . .
H12 H 0.631952 0.493404 0.683351 0.034 Uiso 1 1 calc R U . . .
C13 C 0.58629(14) 0.3785(5) 0.6648(3) 0.0276(12) Uani 1 1 d . . . . .
C14 C 0.54778(15) 0.3789(5) 0.6469(3) 0.0328(13) Uani 1 1 d . . . . .
H14 H 0.534795 0.300945 0.640212 0.039 Uiso 1 1 calc R U . . .
C15 C 0.52849(16) 0.4975(4) 0.6390(4) 0.0344(14) Uani 1 1 d . . . . .
C16 C 0.54823(15) 0.6129(5) 0.6462(4) 0.0379(15) Uani 1 1 d . . . . .
H16 H 0.535627 0.691772 0.640868 0.045 Uiso 1 1 calc R U . . .
C17 C 0.60747(16) 0.7389(5) 0.6672(3) 0.0298(12) Uani 1 1 d . . . . .
C18 C 0.60645(14) 0.2513(5) 0.6751(3) 0.0271(11) Uani 1 1 d . . . . .
O21 O 0.12878(14) 0.5028(4) 0.5489(3) 0.0421(12) Uani 1 1 d . . . . .
O22 O 0.17860(14) 0.5194(5) 0.6219(3) 0.0460(12) Uani 1 1 d . . . . .
O23 O 0.13505(10) 0.5039(3) 0.2958(2) 0.0223(7) Uani 1 1 d . . . . .
O24 O 0.18952(12) 0.5467(5) 0.2719(2) 0.0433(11) Uani 1 1 d . . . . .
N21 N 0.28080(12) 0.6003(5) 0.4937(3) 0.0365(12) Uani 1 1 d . . . . .
H21 H 0.290098 0.638538 0.463126 0.044 Uiso 1 1 calc R U . . .
C21 C 0.18320(16) 0.5342(6) 0.5070(3) 0.0315(13) Uani 1 1 d . . . . .
C22 C 0.16627(16) 0.5267(6) 0.4390(3) 0.0302(12) Uani 1 1 d . . . . .
H22 H 0.140953 0.509907 0.426385 0.036 Uiso 1 1 calc R U . . .
C23 C 0.18698(16) 0.5443(6) 0.3892(3) 0.0291(12) Uani 1 1 d . . . . .
C24 C 0.22543(15) 0.5683(6) 0.4089(3) 0.0315(12) Uani 1 1 d . . . . .
H24 H 0.239309 0.579870 0.375692 0.038 Uiso 1 1 calc R U . . .
C25 C 0.24293(14) 0.5750(6) 0.4771(3) 0.0316(12) Uani 1 1 d . . . . .
C26 C 0.22160(15) 0.5557(6) 0.5272(3) 0.0338(13) Uani 1 1 d . . . . .
H26 H 0.232903 0.557348 0.573153 0.041 Uiso 1 1 calc R U . . .
C27 C 0.16205(19) 0.5171(6) 0.5615(3) 0.0357(14) Uani 1 1 d . . . . .
C28 C 0.17036(16) 0.5337(6) 0.3163(3) 0.0299(12) Uani 1 1 d . . . . .
O32 O 0.47491(11) 0.6735(5) 0.5662(3) 0.0725(19) Uani 1 1 d . . . . .
O31 O 0.2958(3) 0.5313(11) 0.6044(5) 0.055(3) Uani 0.7 1 d . U P . .
O31A O 0.2920(9) 0.492(3) 0.5859(12) 0.074(8) Uani 0.3 1 d D U P . .
C31 C 0.34485(14) 0.6055(6) 0.5558(3) 0.0370(14) Uani 1 1 d . . . . .
H31 H 0.345293 0.692317 0.535994 0.044 Uiso 1 1 calc R U . . .
C32 C 0.36236(18) 0.5125(6) 0.5129(5) 0.0494(19) Uani 1 1 d . . . . .
H32A H 0.359586 0.424491 0.528307 0.059 Uiso 1 1 calc R U . . .
H32B H 0.349019 0.518538 0.466022 0.059 Uiso 1 1 calc R U . . .
C33 C 0.40285(16) 0.5383(8) 0.5158(4) 0.0419(15) Uani 1 1 d . . . . .
H33A H 0.405443 0.619530 0.492760 0.050 Uiso 1 1 calc R U . . .
H33B H 0.412870 0.469560 0.491887 0.050 Uiso 1 1 calc R U . . .
C34 C 0.42490(16) 0.5456(6) 0.5883(4) 0.0431(16) Uani 1 1 d . . . . .
H34 H 0.423632 0.459648 0.608694 0.052 Uiso 1 1 calc R U . . .
C35 C 0.40792(16) 0.6419(8) 0.6306(4) 0.059(2) Uani 1 1 d . . . . .
H35A H 0.410218 0.729214 0.613735 0.071 Uiso 1 1 calc R U . . .
H35B H 0.421329 0.638433 0.677494 0.071 Uiso 1 1 calc R U . . .
C36 C 0.36715(16) 0.6113(8) 0.6271(4) 0.0540(19) Uani 1 1 d . . . . .
H36A H 0.365262 0.528576 0.649224 0.065 Uiso 1 1 calc R U . . .
H36B H 0.356710 0.677376 0.652043 0.065 Uiso 1 1 calc R U . . .
C37 C 0.30497(15) 0.5713(7) 0.5533(4) 0.0398(15) Uani 1 1 d D U . . .
C38 C 0.46553(15) 0.5755(6) 0.5923(4) 0.051(2) Uani 1 1 d . . . . .
O1W O 0.44650(14) 0.9133(6) 0.5218(5) 0.111(3) Uani 1 1 d . . . . .
O2W O 0.51898(19) 0.7951(6) 0.4866(4) 0.098(2) Uani 1 1 d . . . . .
O3W O 0.4992(4) 1.0083(9) 0.6259(8) 0.050(4) Uani 0.4 1 d . . P . .
O3W' O 0.5289(2) 0.9889(6) 0.6082(5) 0.049(2) Uani 0.6 1 d . . P . .
O5W O 0.69896(15) 0.2953(6) 0.6304(3) 0.0699(17) Uani 1 1 d . . . . .
O6W O 0.59068(17) 0.7853(6) 0.4761(4) 0.096(2) Uani 1 1 d . . . . .
O7W O 0.29960(18) 0.3516(8) 0.7072(4) 0.118(3) Uani 1 1 d . . . . .
O8W O 0.6076(2) 0.7822(8) 0.3449(5) 0.127(3) Uani 1 1 d . . . . .
O9W O 0.5280(2) 0.7496(10) 0.3070(5) 0.147(4) Uani 1 1 d . . . . .
N1S N 0.22619(19) 0.2611(7) 0.7002(5) 0.079(2) Uani 1 1 d . . . . .
H1S1 H 0.208712 0.316896 0.706233 0.095 Uiso 1 1 calc R U . . .
H1S2 H 0.247851 0.302475 0.710365 0.095 Uiso 1 1 calc R U . . .
C1S C 0.2190(3) 0.2246(12) 0.6265(7) 0.105(4) Uani 1 1 d . . . . .
H1S3 H 0.237546 0.164159 0.618954 0.158 Uiso 1 1 calc R U . . .
H1S4 H 0.219804 0.300992 0.599502 0.158 Uiso 1 1 calc R U . . .
H1S5 H 0.194887 0.185104 0.613746 0.158 Uiso 1 1 calc R U . . .
C2S C 0.2271(3) 0.1515(11) 0.7496(6) 0.103(4) Uani 1 1 d . . . . .
H2S1 H 0.202580 0.116734 0.745570 0.154 Uiso 1 1 calc R U . . .
H2S2 H 0.235985 0.182970 0.795077 0.154 Uiso 1 1 calc R U . . .
H2S3 H 0.243429 0.084638 0.739904 0.154 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
Cd1 O22 2.242(5) . ?
Cd1 O12 2.281(4) 3_445 ?
Cd1 O23 2.284(4) 6_566 ?
Cd1 O14 2.307(4) 3_455 ?
Cd1 O24 2.461(5) 6_566 ?
Cd1 O11 2.628(5) 3_445 ?
Cd1 O13 2.639(5) 3_455 ?
Cd1 O21 2.642(5) . ?
Cd2 O3W' 2.215(9) . ?
Cd2 O3W' 2.215(9) 5_676 ?
Cd2 O2W 2.256(6) . ?
Cd2 O2W 2.256(6) 5_676 ?
Cd2 O1W 2.288(5) 5_676 ?
Cd2 O1W 2.288(5) . ?
Cd2 O3W 2.540(16) 5_676 ?
Cd2 O3W 2.540(16) . ?
O11 C17 1.235(7) . ?
O12 C17 1.250(6) . ?
O13 C18 1.249(6) . ?
O14 C18 1.249(6) . ?
N11 C38 1.327(8) . ?
N11 C15 1.406(7) . ?
N11 H11 0.8600 . ?
C11 C12 1.391(7) . ?
C11 C16 1.396(7) . ?
C11 C17 1.507(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(7) . ?
C13 C18 1.498(7) . ?
C14 C15 1.405(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(7) . ?
C16 H16 0.9300 . ?
O21 C27 1.207(9) . ?
O22 C27 1.239(8) . ?
O23 C28 1.316(7) . ?
O24 C28 1.254(7) . ?
N21 C37 1.367(8) . ?
N21 C25 1.389(7) . ?
N21 H21 0.8600 . ?
C21 C22 1.383(9) . ?
C21 C26 1.405(8) . ?
C21 C27 1.481(8) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.410(8) . ?
C23 C28 1.470(8) . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.416(8) . ?
C26 H26 0.9300 . ?
O32 C38 1.220(8) . ?
O31 O31A 0.55(4) . ?
O31 C37 1.219(12) . ?
O31A C37 1.203(10) . ?
C31 C36 1.498(9) . ?
C31 C37 1.501(7) . ?
C31 C32 1.518(9) . ?
C31 H31 0.9800 . ?
C32 C33 1.504(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.516(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C38 1.513(8) . ?
C34 C35 1.522(10) . ?
C34 H34 0.9800 . ?
C35 C36 1.522(8) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
O3W O3W' 1.237(14) . ?
N1S C1S 1.498(13) . ?
N1S C2S 1.499(13) . ?
N1S H1S1 0.8900 . ?
N1S H1S2 0.8900 . ?
C1S H1S3 0.9600 . ?
C1S H1S4 0.9600 . ?
C1S H1S5 0.9600 . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O22 Cd1 O12 123.88(18) . 3_445 ?
O22 Cd1 O23 132.84(16) . 6_566 ?
O12 Cd1 O23 94.19(16) 3_445 6_566 ?
O22 Cd1 O14 113.96(19) . 3_455 ?
O12 Cd1 O14 87.68(17) 3_445 3_455 ?
O23 Cd1 O14 92.12(16) 6_566 3_455 ?
O22 Cd1 O24 80.29(17) . 6_566 ?
O12 Cd1 O24 119.92(16) 3_445 6_566 ?
O23 Cd1 O24 55.15(13) 6_566 6_566 ?
O14 Cd1 O24 135.91(17) 3_455 6_566 ?
O22 Cd1 O11 91.03(16) . 3_445 ?
O12 Cd1 O11 52.13(14) 3_445 3_445 ?
O23 Cd1 O11 92.69(16) 6_566 3_445 ?
O14 Cd1 O11 139.76(14) 3_455 3_445 ?
O24 Cd1 O11 76.70(16) 6_566 3_445 ?
O22 Cd1 O13 83.61(16) . 3_455 ?
O12 Cd1 O13 138.93(14) 3_445 3_455 ?
O23 Cd1 O13 83.55(15) 6_566 3_455 ?
O14 Cd1 O13 51.61(14) 3_455 3_455 ?
O24 Cd1 O13 92.22(16) 6_566 3_455 ?
O11 Cd1 O13 168.40(17) 3_445 3_455 ?
O22 Cd1 O21 50.21(17) . . ?
O12 Cd1 O21 85.15(16) 3_445 . ?
O23 Cd1 O21 175.61(12) 6_566 . ?
O14 Cd1 O21 83.53(17) 3_455 . ?
O24 Cd1 O21 128.80(15) 6_566 . ?
O11 Cd1 O21 90.33(16) 3_445 . ?
O13 Cd1 O21 94.09(15) 3_455 . ?
O3W' Cd2 O3W' 180.0 . 5_676 ?
O3W' Cd2 O2W 88.4(3) . . ?
O3W' Cd2 O2W 91.6(3) 5_676 . ?
O3W' Cd2 O2W 91.6(3) . 5_676 ?
O3W' Cd2 O2W 88.4(3) 5_676 5_676 ?
O2W Cd2 O2W 180.0 . 5_676 ?
O3W' Cd2 O1W 87.2(3) . 5_676 ?
O3W' Cd2 O1W 92.8(3) 5_676 5_676 ?
O2W Cd2 O1W 92.4(2) . 5_676 ?
O2W Cd2 O1W 87.6(2) 5_676 5_676 ?
O3W' Cd2 O1W 92.8(3) . . ?
O3W' Cd2 O1W 87.2(3) 5_676 . ?
O2W Cd2 O1W 87.6(2) . . ?
O2W Cd2 O1W 92.4(2) 5_676 . ?
O1W Cd2 O1W 180.0 5_676 . ?
O3W' Cd2 O3W 150.9(4) . 5_676 ?
O3W' Cd2 O3W 29.1(4) 5_676 5_676 ?
O2W Cd2 O3W 77.4(3) . 5_676 ?
O2W Cd2 O3W 102.6(3) 5_676 5_676 ?
O1W Cd2 O3W 68.4(4) 5_676 5_676 ?
O1W Cd2 O3W 111.6(4) . 5_676 ?
O3W' Cd2 O3W 29.1(4) . . ?
O3W' Cd2 O3W 150.9(4) 5_676 . ?
O2W Cd2 O3W 102.6(3) . . ?
O2W Cd2 O3W 77.4(3) 5_676 . ?
O1W Cd2 O3W 111.6(4) 5_676 . ?
O1W Cd2 O3W 68.4(4) . . ?
O3W Cd2 O3W 180.0 5_676 . ?
C17 O11 Cd1 84.5(3) . 3 ?
C17 O12 Cd1 100.6(3) . 3 ?
C18 O13 Cd1 85.8(3) . 3_545 ?
C18 O14 Cd1 101.6(3) . 3_545 ?
C38 N11 C15 127.1(5) . . ?
C38 N11 H11 116.4 . . ?
C15 N11 H11 116.4 . . ?
C12 C11 C16 120.4(5) . . ?
C12 C11 C17 120.9(5) . . ?
C16 C11 C17 118.7(5) . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 C18 119.3(5) . . ?
C12 C13 C18 120.0(5) . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.4(5) . . ?
C16 C15 N11 123.9(5) . . ?
C14 C15 N11 116.6(4) . . ?
C15 C16 C11 120.2(5) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O11 C17 O12 122.6(5) . . ?
O11 C17 C11 119.8(5) . . ?
O12 C17 C11 117.6(5) . . ?
O13 C18 O14 120.9(5) . . ?
O13 C18 C13 120.7(5) . . ?
O14 C18 C13 118.4(5) . . ?
C27 O21 Cd1 86.1(4) . . ?
C27 O22 Cd1 105.1(4) . . ?
C28 O23 Cd1 96.7(3) . 6_565 ?
C28 O24 Cd1 90.1(4) . 6_565 ?
C37 N21 C25 127.4(5) . . ?
C37 N21 H21 116.3 . . ?
C25 N21 H21 116.3 . . ?
C22 C21 C26 120.9(5) . . ?
C22 C21 C27 121.8(6) . . ?
C26 C21 C27 117.3(6) . . ?
C21 C22 C23 120.2(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 C28 122.1(5) . . ?
C24 C23 C28 118.5(5) . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 N21 118.9(5) . . ?
C24 C25 C26 118.9(5) . . ?
N21 C25 C26 122.2(5) . . ?
C21 C26 C25 119.4(5) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
O21 C27 O22 118.6(6) . . ?
O21 C27 C21 121.7(7) . . ?
O22 C27 C21 119.7(6) . . ?
O24 C28 O23 118.0(6) . . ?
O24 C28 C23 121.5(5) . . ?
O23 C28 C23 120.5(5) . . ?
O31A O31 C37 75.3(19) . . ?
O31 O31A C37 79(2) . . ?
C36 C31 C37 112.2(5) . . ?
C36 C31 C32 110.9(5) . . ?
C37 C31 C32 111.2(6) . . ?
C36 C31 H31 107.4 . . ?
C37 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C32 C31 113.8(6) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 111.9(6) . . ?
C32 C33 H33A 109.2 . . ?
C34 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C38 C34 C33 112.7(6) . . ?
C38 C34 C35 110.8(6) . . ?
C33 C34 C35 111.7(5) . . ?
C38 C34 H34 107.1 . . ?
C33 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C34 C35 C36 110.9(6) . . ?
C34 C35 H35A 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 112.9(6) . . ?
C31 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C31 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O31 C37 N21 124.6(7) . . ?
O31 C37 C31 119.6(7) . . ?
N21 C37 C31 115.5(5) . . ?
O31 C37 O31A 26.0(18) . . ?
N21 C37 O31A 111.3(15) . . ?
C31 C37 O31A 129.6(18) . . ?
O32 C38 N11 123.3(5) . . ?
O32 C38 C34 120.7(6) . . ?
N11 C38 C34 115.9(6) . . ?
O3W' O3W Cd2 60.7(8) . . ?
O3W O3W' Cd2 90.2(9) . . ?
C1S N1S C2S 116.2(8) . . ?
C1S N1S H1S1 108.2 . . ?
C2S N1S H1S1 108.2 . . ?
C1S N1S H1S2 108.2 . . ?
C2S N1S H1S2 108.2 . . ?
H1S1 N1S H1S2 107.4 . . ?
N1S C1S H1S3 109.5 . . ?
N1S C1S H1S4 109.5 . . ?
H1S3 C1S H1S4 109.5 . . ?
N1S C1S H1S5 109.5 . . ?
H1S3 C1S H1S5 109.5 . . ?
H1S4 C1S H1S5 109.5 . . ?
N1S C2S H2S1 109.5 . . ?
N1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?

_refine_diff_density_max         2.197
_refine_diff_density_min         -2.798
_refine_diff_density_rms         0.184



####################################################################### 
# 
# 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_Cu-CDA-MOF
_database_code_depnum_ccdc_archive 'CCDC 2278989'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2023-08-08 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C312 H276 Cu24 N30 O144'
_chemical_formula_weight         8274.57

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

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

_cell_length_a                   30.4107(13)
_cell_length_b                   30.4107(13)
_cell_length_c                   30.414
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     28127(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    16109
_cell_measurement_theta_min      2.841
_cell_measurement_theta_max      27.370

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_F_000             8412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   sadabs
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110658
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.841
_diffrn_reflns_theta_max         27.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16109
_reflns_number_gt                8987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16109
_refine_ls_number_parameters     600
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0585
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1609
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_restrained_S_all      1.185
_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 0.96292(2) 0.64226(2) 0.500000 0.03970(18) Uani 1 2 d S T P . .
Cu2 Cu 1.02250(2) 0.27189(2) 0.500000 0.03995(18) Uani 1 2 d S T P . .
Cu3 Cu 0.84635(2) 0.88636(2) 0.32982(2) 0.04549(16) Uani 1 1 d . . . . .
Cu4 Cu 0.85070(2) 0.19642(2) 0.26223(2) 0.04479(16) Uani 1 1 d . . . . .
O100 O 0.82078(10) 0.22852(10) 0.20763(11) 0.0562(8) Uani 1 1 d . . . . .
O1W O 0.94333(15) 0.57566(13) 0.500000 0.0603(12) Uani 1 2 d S T P . .
O2W O 1.0054(2) 0.20272(15) 0.500000 0.102(2) Uani 1 2 d S T P . .
O11A O 0.98097(10) 0.28937(9) 0.45458(11) 0.0585(8) Uani 1 1 d . . . . .
O12A O 0.99128(9) 0.36198(9) 0.45407(9) 0.0488(7) Uani 1 1 d . . . . .
O13A O 0.89542(10) 0.21474(9) 0.34852(11) 0.0577(8) Uani 1 1 d . . . . .
O14A O 0.86557(9) 0.25081(9) 0.29094(10) 0.0532(8) Uani 1 1 d . . . . .
C11A C 0.89871(17) 0.37020(15) 0.34985(17) 0.0650(13) Uani 1 1 d . U . . .
C12A C 0.92794(15) 0.37024(14) 0.38509(16) 0.0568(12) Uani 1 1 d . U . . .
H12A H 0.938073 0.397171 0.397260 0.068 Uiso 1 1 calc R U . . .
C13A C 0.94212(13) 0.33018(13) 0.40225(15) 0.0471(10) Uani 1 1 d . U . . .
C14A C 0.92739(13) 0.29143(13) 0.38382(14) 0.0461(10) Uani 1 1 d . U . . .
H14A H 0.936310 0.264108 0.396056 0.055 Uiso 1 1 calc R U . . .
C15A C 0.89984(13) 0.29199(13) 0.34780(14) 0.0465(10) Uani 1 1 d . U . . .
C16A C 0.88550(14) 0.33131(14) 0.33081(15) 0.0538(11) Uani 1 1 d . U . . .
H16A H 0.866525 0.331668 0.305995 0.065 Uiso 1 1 calc R U . . .
C17A C 0.97376(13) 0.32733(13) 0.43995(14) 0.0440(9) Uani 1 1 d . U . . .
C18A C 0.88597(14) 0.24903(15) 0.32757(15) 0.0507(11) Uani 1 1 d . U . . .
O21B O 0.81107(10) 0.79794(9) 0.29974(10) 0.0568(8) Uani 1 1 d . . . . .
O22B O 0.84682(10) 0.82882(9) 0.35650(10) 0.0539(8) Uani 1 1 d . . . . .
O23B O 0.93190(10) 0.73340(9) 0.45532(11) 0.0579(8) Uani 1 1 d . . . . .
O24B O 0.92048(9) 0.66076(9) 0.45409(10) 0.0521(7) Uani 1 1 d . . . . .
C21A C 0.83251(17) 0.67314(16) 0.35069(19) 0.0696(15) Uani 1 1 d . U . . .
C22A C 0.82229(15) 0.71493(14) 0.33500(17) 0.0626(13) Uani 1 1 d . U . . .
H22A H 0.802726 0.718363 0.310888 0.075 Uiso 1 1 calc R U . . .
C23A C 0.84099(14) 0.75161(14) 0.35494(15) 0.0505(11) Uani 1 1 d . U . . .
C24A C 0.86960(13) 0.74660(14) 0.38962(14) 0.0497(10) Uani 1 1 d . U . . .
H24A H 0.882257 0.771752 0.403135 0.060 Uiso 1 1 calc R U . . .
C25A C 0.88000(14) 0.70485(14) 0.40490(15) 0.0516(11) Uani 1 1 d . U . . .
C27A C 0.83215(13) 0.79669(14) 0.33529(15) 0.0481(10) Uani 1 1 d . U . . .
C28A C 0.91356(14) 0.69915(14) 0.44076(15) 0.0488(10) Uani 1 1 d . U . . .
O11B O 0.84039(12) 0.13864(10) 0.23761(11) 0.0653(9) Uani 1 1 d . . . . .
O12B O 0.86886(11) 0.10175(9) 0.29482(11) 0.0596(8) Uani 1 1 d . . . . .
O13B O 0.84414(11) -0.05965(10) 0.29613(12) 0.0657(9) Uani 1 1 d . . . . .
O14B O 0.80816(12) -0.08874(10) 0.23917(11) 0.0660(9) Uani 1 1 d . . . . .
N11B N 0.8287(4) 0.0230(2) 0.1183(2) 0.211(5) Uani 1 1 d . U . . .
C14B C 0.84180(15) 0.02251(14) 0.25659(16) 0.0557(11) Uani 1 1 d . U . . .
H14B H 0.846813 0.022050 0.287413 0.067 Uiso 1 1 calc R U . . .
C17B C 0.85147(15) 0.10410(15) 0.25755(16) 0.0547(11) Uani 1 1 d . U . . .
C18B C 0.82756(16) -0.05800(14) 0.25842(17) 0.0571(12) Uani 1 1 d . U . . .
N21A N 0.88154(18) 0.40916(14) 0.33011(18) 0.103(2) Uani 1 1 d . U . . .
H21A H 0.871190 0.405922 0.303281 0.124 Uiso 1 1 calc R U . . .
N21B N 0.81376(16) 0.63643(14) 0.32922(18) 0.0928(18) Uani 1 1 d D U . . .
H21B H 0.798966 0.642302 0.305053 0.111 Uiso 1 1 calc R U . . .
O3W O 0.87661(17) 0.91841(15) 0.38465(14) 0.1227(18) Uani 1 1 d . . . . .
C26A C 0.86108(15) 0.66852(15) 0.38626(17) 0.0619(13) Uani 1 1 d . U . . .
H26A H 0.867415 0.640100 0.397576 0.074 Uiso 1 1 calc R U . . .
C11B C 0.8332(3) 0.0230(2) 0.1661(2) 0.126(3) Uani 1 1 d . U . . .
C12B C 0.8389(3) 0.0626(2) 0.18799(19) 0.101(2) Uani 1 1 d . U . . .
H12B H 0.839508 0.089633 0.172296 0.121 Uiso 1 1 calc R U . . .
C13B C 0.84380(17) 0.06194(15) 0.23336(16) 0.0629(13) Uani 1 1 d . U . . .
C15B C 0.83240(18) -0.01602(15) 0.23419(17) 0.0650(13) Uani 1 1 d . U . . .
C16B C 0.8290(3) -0.01606(19) 0.1893(2) 0.104(2) Uani 1 1 d . U . . .
H16B H 0.823841 -0.042831 0.174050 0.125 Uiso 1 1 calc R U . . .
O200 O 0.83885(19) 0.39475(17) 0.24683(19) 0.135(2) Uani 1 1 d . . . . .
C100 C 0.8073(2) 0.2101(2) 0.1754(2) 0.0928(19) Uani 1 1 d . U . . .
C102 C 0.7385(2) 0.2042(3) 0.2038(4) 0.134(3) Uani 1 1 d . U . . .
H10A H 0.754275 0.204122 0.231911 0.201 Uiso 1 1 calc R U . . .
H10B H 0.716237 0.180844 0.203976 0.201 Uiso 1 1 calc R U . . .
H10C H 0.724106 0.232693 0.199621 0.201 Uiso 1 1 calc R U . . .
N100 N 0.7698(3) 0.1964(2) 0.1677(3) 0.150(3) Uani 1 1 d . U . . .
O1A O 0.8982(3) 0.46004(18) 0.3810(3) 0.251(5) Uani 1 1 d . . . . .
O2A' O 0.8547(4) 0.5894(5) 0.3463(7) 0.154(7) Uiso 0.3 1 d D . P . .
O2A O 0.8226(3) 0.5834(3) 0.3800(3) 0.151(3) Uiso 0.7 1 d D . P . .
C1A C 0.8463(4) 0.4796(2) 0.3211(4) 0.178(5) Uani 1 1 d . U . . .
H1A H 0.832937 0.462751 0.296244 0.213 Uiso 1 1 calc R U . . .
C2A C 0.8739(4) 0.5176(4) 0.3027(4) 0.217(5) Uani 1 1 d . U . . .
H2A1 H 0.896812 0.506489 0.282448 0.261 Uiso 1 1 calc R U . . .
H2A2 H 0.888235 0.534175 0.326770 0.261 Uiso 1 1 calc R U . . .
C3A C 0.8398(5) 0.5476(3) 0.2774(4) 0.252(5) Uani 1 1 d . U . . .
H3A1 H 0.828055 0.530959 0.251963 0.303 Uiso 1 1 calc R U . . .
H3A2 H 0.855367 0.573690 0.265772 0.303 Uiso 1 1 calc R U . . .
C4A C 0.8016(5) 0.5629(3) 0.3054(5) 0.250(6) Uani 1 1 d . U . . .
H4A H 0.779782 0.577895 0.285994 0.300 Uiso 1 1 calc R U . . .
C5A C 0.7805(4) 0.5250(3) 0.3256(5) 0.269(7) Uani 1 1 d . U . . .
H5A1 H 0.765558 0.507727 0.302413 0.323 Uiso 1 1 calc R U . . .
H5A2 H 0.757592 0.535573 0.346253 0.323 Uiso 1 1 calc R U . . .
C6A C 0.8116(3) 0.4949(3) 0.3504(5) 0.207(5) Uani 1 1 d . U . . .
H6A1 H 0.824745 0.511046 0.375435 0.249 Uiso 1 1 calc R U . . .
H6A2 H 0.795155 0.469463 0.362197 0.249 Uiso 1 1 calc R U . . .
C7A C 0.8789(4) 0.4494(2) 0.3463(4) 0.188(5) Uani 1 1 d . U . . .
C8A C 0.8154(3) 0.5943(2) 0.3405(4) 0.217(6) Uani 1 1 d D U . . .
C101 C 0.8449(4) 0.2002(4) 0.1384(3) 0.182(5) Uani 1 1 d . U . . .
H10D H 0.841116 0.220479 0.113586 0.273 Uiso 1 1 calc R U . . .
H10E H 0.841953 0.169866 0.127970 0.273 Uiso 1 1 calc R U . . .
H10F H 0.874075 0.204393 0.151321 0.273 Uiso 1 1 calc R U . . .
C103 C 0.7574(4) 0.1727(4) 0.1256(4) 0.268(7) Uani 1 1 d . U . . .
H10G H 0.775722 0.183471 0.101405 0.402 Uiso 1 1 calc R U . . .
H10H H 0.726371 0.178169 0.118886 0.402 Uiso 1 1 calc R U . . .
H10I H 0.762122 0.140992 0.129328 0.402 Uiso 1 1 calc R U . . .
N200 N 0.8111(3) 0.4420(2) 0.1996(3) 0.156(3) Uani 1 1 d . U . . .
C200 C 0.8110(3) 0.4160(3) 0.2280(3) 0.123(3) Uani 1 1 d . U . . .
C201 C 0.7625(3) 0.4130(3) 0.2399(4) 0.163(4) Uani 1 1 d . U . . .
H20A H 0.751641 0.442227 0.248242 0.244 Uiso 1 1 calc R U . . .
H20B H 0.758766 0.392751 0.264691 0.244 Uiso 1 1 calc R U . . .
H20C H 0.745815 0.402206 0.214575 0.244 Uiso 1 1 calc R U . . .
C202 C 0.8636(6) 0.4490(4) 0.1809(5) 0.296(8) Uani 1 1 d . U . . .
H20D H 0.884113 0.433254 0.200130 0.443 Uiso 1 1 calc R U . . .
H20E H 0.870922 0.480389 0.180804 0.443 Uiso 1 1 calc R U . . .
H20F H 0.866014 0.437373 0.150894 0.443 Uiso 1 1 calc R U . . .
C203 C 0.7837(6) 0.4693(3) 0.1746(4) 0.269(7) Uani 1 1 d . U . . .
H20G H 0.753575 0.457850 0.175218 0.404 Uiso 1 1 calc R U . . .
H20H H 0.794234 0.470202 0.144181 0.404 Uiso 1 1 calc R U . . .
H20I H 0.784073 0.499093 0.186970 0.404 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
Cu1 O12A 1.977(3) 9_766 ?
Cu1 O12A 1.977(3) 2_765 ?
Cu1 O24B 1.983(3) . ?
Cu1 O24B 1.983(3) 10_556 ?
Cu1 O1W 2.111(4) . ?
Cu1 Cu2 2.6480(9) 9_766 ?
Cu2 O11A 1.946(3) . ?
Cu2 O11A 1.946(3) 10_556 ?
Cu2 O23B 1.948(3) 9_766 ?
Cu2 O23B 1.948(3) 2_765 ?
Cu2 O2W 2.167(5) . ?
Cu3 O22B 1.929(3) . ?
Cu3 O13B 1.937(3) 1_565 ?
Cu3 O13A 1.962(3) 3_655 ?
Cu3 O12B 1.977(3) 3_655 ?
Cu3 O3W 2.139(4) . ?
Cu3 Cu4 2.6635(7) 3_655 ?
Cu4 O14A 1.924(3) . ?
Cu4 O11B 1.936(3) . ?
Cu4 O14B 1.976(3) 4_665 ?
Cu4 O21B 1.982(3) 4_565 ?
Cu4 O100 2.130(3) . ?
O100 C100 1.202(7) . ?
O11A C17A 1.256(5) . ?
O12A C17A 1.256(5) . ?
O13A C18A 1.255(5) . ?
O14A C18A 1.276(5) . ?
C11A C16A 1.377(6) . ?
C11A C12A 1.393(6) . ?
C11A N21A 1.427(6) . ?
C12A C13A 1.394(6) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(5) . ?
C13A C17A 1.499(6) . ?
C14A C15A 1.379(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.374(6) . ?
C15A C18A 1.504(6) . ?
C16A H16A 0.9500 . ?
O21B C27A 1.257(5) . ?
O22B C27A 1.253(5) . ?
O23B C28A 1.262(5) . ?
O24B C28A 1.254(5) . ?
C21A C22A 1.393(6) . ?
C21A C26A 1.395(6) . ?
C21A N21B 1.413(6) . ?
C22A C23A 1.391(6) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.376(6) . ?
C23A C27A 1.520(6) . ?
C24A C25A 1.388(6) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.369(6) . ?
C25A C28A 1.504(6) . ?
O11B C17B 1.259(5) . ?
O12B C17B 1.253(5) . ?
O13B C18B 1.254(5) . ?
O14B C18B 1.251(5) . ?
N11B C11B 1.459(8) . ?
C14B C15B 1.385(6) . ?
C14B C13B 1.393(6) . ?
C14B H14B 0.9500 . ?
C17B C13B 1.497(6) . ?
C18B C15B 1.482(7) . ?
N21A C7A 1.321(8) . ?
N21A H21A 0.8800 . ?
N21B C8A 1.327(8) . ?
N21B H21B 0.8800 . ?
C26A H26A 0.9500 . ?
C11B C12B 1.388(8) . ?
C11B C16B 1.389(8) . ?
C12B C13B 1.388(7) . ?
C12B H12B 0.9500 . ?
C15B C16B 1.369(7) . ?
C16B H16B 0.9500 . ?
O200 C200 1.211(8) . ?
C100 N100 1.238(9) . ?
C100 C101 1.630(11) . ?
C102 N100 1.472(11) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
N100 C103 1.517(11) . ?
O1A C7A 1.248(8) . ?
O2A' C8A 1.218(9) . ?
O2A' O2A 1.427(19) . ?
O2A C8A 1.264(8) . ?
C1A C6A 1.458(17) . ?
C1A C2A 1.534(15) . ?
C1A C7A 1.552(9) . ?
C1A H1A 1.0000 . ?
C2A C3A 1.582(12) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.51(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.456(18) . ?
C4A C8A 1.494(12) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.516(11) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
N200 C200 1.169(9) . ?
N200 C203 1.401(11) . ?
N200 C202 1.711(15) . ?
C200 C201 1.523(12) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C203 H20G 0.9800 . ?
C203 H20H 0.9800 . ?
C203 H20I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12A Cu1 O12A 89.93(17) 9_766 2_765 ?
O12A Cu1 O24B 167.08(12) 9_766 . ?
O12A Cu1 O24B 88.82(12) 2_765 . ?
O12A Cu1 O24B 88.82(12) 9_766 10_556 ?
O12A Cu1 O24B 167.08(12) 2_765 10_556 ?
O24B Cu1 O24B 89.52(18) . 10_556 ?
O12A Cu1 O1W 97.83(12) 9_766 . ?
O12A Cu1 O1W 97.83(12) 2_765 . ?
O24B Cu1 O1W 95.08(12) . . ?
O24B Cu1 O1W 95.08(12) 10_556 . ?
O12A Cu1 Cu2 86.93(8) 9_766 9_766 ?
O12A Cu1 Cu2 86.93(8) 2_765 9_766 ?
O24B Cu1 Cu2 80.17(8) . 9_766 ?
O24B Cu1 Cu2 80.17(8) 10_556 9_766 ?
O1W Cu1 Cu2 173.25(13) . 9_766 ?
O11A Cu2 O11A 90.5(2) . 10_556 ?
O11A Cu2 O23B 168.46(13) . 9_766 ?
O11A Cu2 O23B 89.40(14) 10_556 9_766 ?
O11A Cu2 O23B 89.39(14) . 2_765 ?
O11A Cu2 O23B 168.46(13) 10_556 2_765 ?
O23B Cu2 O23B 88.5(2) 9_766 2_765 ?
O11A Cu2 O2W 96.29(14) . . ?
O11A Cu2 O2W 96.29(14) 10_556 . ?
O23B Cu2 O2W 95.19(14) 9_766 . ?
O23B Cu2 O2W 95.19(14) 2_765 . ?
O11A Cu2 Cu1 80.75(9) . 9_766 ?
O11A Cu2 Cu1 80.75(9) 10_556 9_766 ?
O23B Cu2 Cu1 87.84(9) 9_766 9_766 ?
O23B Cu2 Cu1 87.84(9) 2_765 9_766 ?
O2W Cu2 Cu1 175.76(16) . 9_766 ?
O22B Cu3 O13B 172.73(13) . 1_565 ?
O22B Cu3 O13A 90.71(13) . 3_655 ?
O13B Cu3 O13A 90.09(15) 1_565 3_655 ?
O22B Cu3 O12B 88.65(14) . 3_655 ?
O13B Cu3 O12B 88.33(15) 1_565 3_655 ?
O13A Cu3 O12B 161.76(13) 3_655 3_655 ?
O22B Cu3 O3W 94.72(16) . . ?
O13B Cu3 O3W 92.36(16) 1_565 . ?
O13A Cu3 O3W 96.75(17) 3_655 . ?
O12B Cu3 O3W 101.48(18) 3_655 . ?
O22B Cu3 Cu4 87.65(9) . 3_655 ?
O13B Cu3 Cu4 85.40(10) 1_565 3_655 ?
O13A Cu3 Cu4 79.55(9) 3_655 3_655 ?
O12B Cu3 Cu4 82.21(9) 3_655 3_655 ?
O3W Cu3 Cu4 175.64(15) . 3_655 ?
O14A Cu4 O11B 173.69(13) . . ?
O14A Cu4 O14B 90.15(14) . 4_665 ?
O11B Cu4 O14B 87.11(15) . 4_665 ?
O14A Cu4 O21B 91.60(13) . 4_565 ?
O11B Cu4 O21B 89.26(15) . 4_565 ?
O14B Cu4 O21B 161.98(13) 4_665 4_565 ?
O14A Cu4 O100 93.45(12) . . ?
O11B Cu4 O100 92.59(13) . . ?
O14B Cu4 O100 98.85(13) 4_665 . ?
O21B Cu4 O100 98.95(12) 4_565 . ?
O14A Cu4 Cu3 88.50(9) . 4_565 ?
O11B Cu4 Cu3 85.48(10) . 4_565 ?
O14B Cu4 Cu3 81.95(9) 4_665 4_565 ?
O21B Cu4 Cu3 80.17(9) 4_565 4_565 ?
O100 Cu4 Cu3 177.88(9) . 4_565 ?
C100 O100 Cu4 124.7(4) . . ?
C17A O11A Cu2 128.0(3) . . ?
C17A O12A Cu1 119.1(3) . 9_766 ?
C18A O13A Cu3 127.4(3) . 4_565 ?
C18A O14A Cu4 118.3(3) . . ?
C16A C11A C12A 120.7(4) . . ?
C16A C11A N21A 115.4(4) . . ?
C12A C11A N21A 123.8(4) . . ?
C11A C12A C13A 119.0(4) . . ?
C11A C12A H12A 120.5 . . ?
C13A C12A H12A 120.5 . . ?
C14A C13A C12A 119.6(4) . . ?
C14A C13A C17A 118.0(4) . . ?
C12A C13A C17A 122.4(4) . . ?
C15A C14A C13A 120.6(4) . . ?
C15A C14A H14A 119.7 . . ?
C13A C14A H14A 119.7 . . ?
C16A C15A C14A 120.2(4) . . ?
C16A C15A C18A 120.9(4) . . ?
C14A C15A C18A 119.0(4) . . ?
C15A C16A C11A 119.8(4) . . ?
C15A C16A H16A 120.1 . . ?
C11A C16A H16A 120.1 . . ?
O11A C17A O12A 125.1(4) . . ?
O11A C17A C13A 115.8(4) . . ?
O12A C17A C13A 119.0(4) . . ?
O13A C18A O14A 126.1(4) . . ?
O13A C18A C15A 116.7(4) . . ?
O14A C18A C15A 117.2(4) . . ?
C27A O21B Cu4 125.3(3) . 3_655 ?
C27A O22B Cu3 119.2(3) . . ?
C28A O23B Cu2 119.4(3) . 9_766 ?
C28A O24B Cu1 127.0(3) . . ?
C22A C21A C26A 119.8(4) . . ?
C22A C21A N21B 118.2(4) . . ?
C26A C21A N21B 122.0(4) . . ?
C23A C22A C21A 119.4(4) . . ?
C23A C22A H22A 120.3 . . ?
C21A C22A H22A 120.3 . . ?
C24A C23A C22A 120.3(4) . . ?
C24A C23A C27A 120.9(4) . . ?
C22A C23A C27A 118.7(4) . . ?
C23A C24A C25A 120.1(4) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A H24A 119.9 . . ?
C26A C25A C24A 120.2(4) . . ?
C26A C25A C28A 119.5(4) . . ?
C24A C25A C28A 120.2(4) . . ?
O21B C27A O22B 126.9(4) . . ?
O21B C27A C23A 117.1(4) . . ?
O22B C27A C23A 116.0(4) . . ?
O24B C28A O23B 125.5(4) . . ?
O24B C28A C25A 117.1(4) . . ?
O23B C28A C25A 117.4(4) . . ?
C17B O11B Cu4 121.9(3) . . ?
C17B O12B Cu3 123.7(3) . 4_565 ?
C18B O13B Cu3 122.1(3) . 1_545 ?
C18B O14B Cu4 124.3(3) . 3_645 ?
C15B C14B C13B 119.2(5) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
O12B C17B O11B 126.6(4) . . ?
O12B C17B C13B 117.5(4) . . ?
O11B C17B C13B 115.9(4) . . ?
O13B C18B O14B 126.0(4) . . ?
O13B C18B C15B 116.7(4) . . ?
O14B C18B C15B 117.3(5) . . ?
C7A N21A C11A 129.3(6) . . ?
C7A N21A H21A 115.3 . . ?
C11A N21A H21A 115.3 . . ?
C8A N21B C21A 128.8(5) . . ?
C8A N21B H21B 115.6 . . ?
C21A N21B H21B 115.6 . . ?
C25A C26A C21A 120.1(4) . . ?
C25A C26A H26A 119.9 . . ?
C21A C26A H26A 119.9 . . ?
C12B C11B C16B 120.6(6) . . ?
C12B C11B N11B 119.4(6) . . ?
C16B C11B N11B 119.9(6) . . ?
C11B C12B C13B 118.6(5) . . ?
C11B C12B H12B 120.7 . . ?
C13B C12B H12B 120.7 . . ?
C12B C13B C14B 120.8(5) . . ?
C12B C13B C17B 119.5(4) . . ?
C14B C13B C17B 119.7(4) . . ?
C16B C15B C14B 120.4(5) . . ?
C16B C15B C18B 119.2(5) . . ?
C14B C15B C18B 120.3(5) . . ?
C15B C16B C11B 120.0(6) . . ?
C15B C16B H16B 120.0 . . ?
C11B C16B H16B 120.0 . . ?
O100 C100 N100 128.6(9) . . ?
O100 C100 C101 114.3(6) . . ?
N100 C100 C101 117.0(8) . . ?
N100 C102 H10A 109.5 . . ?
N100 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N100 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C100 N100 C102 113.7(8) . . ?
C100 N100 C103 123.2(10) . . ?
C102 N100 C103 123.1(9) . . ?
C8A O2A' O2A 56.5(7) . . ?
C8A O2A O2A' 53.4(6) . . ?
C6A C1A C2A 112.1(8) . . ?
C6A C1A C7A 110.6(10) . . ?
C2A C1A C7A 106.0(9) . . ?
C6A C1A H1A 109.3 . . ?
C2A C1A H1A 109.3 . . ?
C7A C1A H1A 109.3 . . ?
C1A C2A C3A 104.7(10) . . ?
C1A C2A H2A1 110.8 . . ?
C3A C2A H2A1 110.8 . . ?
C1A C2A H2A2 110.8 . . ?
C3A C2A H2A2 110.8 . . ?
H2A1 C2A H2A2 108.9 . . ?
C2A C3A C4A 113.9(11) . . ?
C2A C3A H3A1 108.8 . . ?
C4A C3A H3A1 108.8 . . ?
C2A C3A H3A2 108.8 . . ?
C4A C3A H3A2 108.8 . . ?
H3A1 C3A H3A2 107.7 . . ?
C5A C4A C3A 109.5(8) . . ?
C5A C4A C8A 109.2(13) . . ?
C3A C4A C8A 112.7(11) . . ?
C5A C4A H4A 108.5 . . ?
C3A C4A H4A 108.5 . . ?
C8A C4A H4A 108.5 . . ?
C4A C5A C6A 114.2(10) . . ?
C4A C5A H5A1 108.7 . . ?
C6A C5A H5A1 108.7 . . ?
C4A C5A H5A2 108.7 . . ?
C6A C5A H5A2 108.7 . . ?
H5A1 C5A H5A2 107.6 . . ?
C1A C6A C5A 110.1(12) . . ?
C1A C6A H6A1 109.6 . . ?
C5A C6A H6A1 109.6 . . ?
C1A C6A H6A2 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
H6A1 C6A H6A2 108.2 . . ?
O1A C7A N21A 121.8(6) . . ?
O1A C7A C1A 124.2(7) . . ?
N21A C7A C1A 113.7(6) . . ?
O2A' C8A O2A 70.1(10) . . ?
O2A' C8A N21B 101.1(9) . . ?
O2A C8A N21B 120.5(8) . . ?
O2A' C8A C4A 107.5(15) . . ?
O2A C8A C4A 123.9(9) . . ?
N21B C8A C4A 114.9(7) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N100 C103 H10G 109.5 . . ?
N100 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
N100 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C200 N200 C203 143.1(13) . . ?
C200 N200 C202 109.4(11) . . ?
C203 N200 C202 107.5(10) . . ?
N200 C200 O200 135.2(12) . . ?
N200 C200 C201 102.6(9) . . ?
O200 C200 C201 122.2(9) . . ?
C200 C201 H20A 109.5 . . ?
C200 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C200 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
N200 C202 H20D 109.5 . . ?
N200 C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N200 C202 H20F 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
N200 C203 H20G 109.5 . . ?
N200 C203 H20H 109.5 . . ?
H20G C203 H20H 109.5 . . ?
N200 C203 H20I 109.5 . . ?
H20G C203 H20I 109.5 . . ?
H20H C203 H20I 109.5 . . ?

_refine_diff_density_max         0.774
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.077



