# 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. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2068098'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 N4 O13 Zn2'
_chemical_formula_weight         1033.58

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'
Zn Zn 0.2839 1.4301 '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                   41.592(7)
_cell_length_b                   16.437(3)
_cell_length_c                   14.210(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.489(11)
_cell_angle_gamma                90
_cell_volume                     9715(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9358
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      28.40

_exptl_crystal_description       Column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             4240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.056
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.949
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6281
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            39800
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.954
_diffrn_reflns_theta_max         28.968
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             12003
_reflns_number_gt                7993
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0839P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12003
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
Zn1 Zn 0.09779(2) -0.25967(2) 0.35728(2) 0.02375(9) Uani 1 1 d . . . . .
Zn2 Zn 0.16866(2) -0.24277(2) 0.35968(2) 0.02279(9) Uani 1 1 d . . . . .
O1 O 0.24384(7) -0.46785(18) 0.21193(17) 0.0730(8) Uani 1 1 d . . . . .
O2 O 0.19541(5) -0.79562(15) 0.3982(2) 0.0700(8) Uani 1 1 d . . . . .
O3 O 0.04441(6) -0.8315(2) 0.4315(2) 0.1005(12) Uani 1 1 d . . . . .
O4 O 0.10142(5) -0.16008(13) 0.44004(14) 0.0417(5) Uani 1 1 d . . . . .
O5 O 0.15448(5) -0.16689(13) 0.46641(13) 0.0415(5) Uani 1 1 d . . . . .
O6 O 0.15529(5) 0.15187(13) 0.77161(14) 0.0418(5) Uani 1 1 d . . . . .
O7 O 0.10311(4) 0.17793(12) 0.74756(13) 0.0367(5) Uani 1 1 d . . . . .
O8 O 0.11050(5) -0.35221(13) 0.27381(15) 0.0449(5) Uani 1 1 d . . . . .
O9 O 0.16289(5) -0.32841(13) 0.25637(14) 0.0428(5) Uani 1 1 d . . . . .
O10 O 0.16450(4) -0.66326(12) -0.04748(13) 0.0376(5) Uani 1 1 d . . . . .
O11 O 0.11110(5) -0.66985(14) -0.02994(15) 0.0469(5) Uani 1 1 d . . . . .
N1 N 0.21716(5) -0.23609(13) 0.36397(15) 0.0285(5) Uani 1 1 d . . . . .
N2 N 0.26884(5) -0.45957(16) 0.35303(19) 0.0460(7) Uani 1 1 d . . . . .
H2A H 0.2709 -0.4804 0.4083 0.055 Uiso 1 1 calc R U . . .
N3 N 0.05755(6) -0.82707(19) 0.58337(19) 0.0558(8) Uani 1 1 d . . . . .
H3A H 0.0721 -0.8177 0.6252 0.067 Uiso 1 1 calc R U . . .
N4 N -0.04979(5) -0.72158(16) 0.63695(18) 0.0391(6) Uani 1 1 d . . . . .
C1 C 0.23400(6) -0.30306(18) 0.34622(19) 0.0327(6) Uani 1 1 d . . . . .
H1A H 0.2229 -0.3492 0.3266 0.039 Uiso 1 1 calc R U . . .
C2 C 0.26705(6) -0.30814(19) 0.35520(19) 0.0363(7) Uani 1 1 d . . . . .
C3 C 0.28311(7) -0.2395(2) 0.3853(2) 0.0465(8) Uani 1 1 d . . . . .
H3B H 0.3053 -0.2403 0.3929 0.056 Uiso 1 1 calc R U . . .
C4 C 0.26606(7) -0.1696(2) 0.4038(2) 0.0492(8) Uani 1 1 d . . . . .
H4B H 0.2766 -0.1227 0.4238 0.059 Uiso 1 1 calc R U . . .
C5 C 0.23305(7) -0.17011(19) 0.3924(2) 0.0386(7) Uani 1 1 d . . . . .
H5A H 0.2216 -0.1229 0.4049 0.046 Uiso 1 1 calc R U . . .
C6 C 0.28556(6) -0.3840(2) 0.3318(3) 0.0525(9) Uani 1 1 d . . . . .
H6A H 0.2905 -0.3833 0.2652 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3058 -0.3832 0.3663 0.063 Uiso 1 1 calc R U . . .
C7 C 0.25030(7) -0.4977(2) 0.2892(2) 0.0487(8) Uani 1 1 d . . . . .
C8 C 0.23582(7) -0.5764(2) 0.3189(2) 0.0436(7) Uani 1 1 d . . . . .
C9 C 0.20269(7) -0.5856(2) 0.3129(2) 0.0569(9) Uani 1 1 d . . . . .
H9A H 0.1901 -0.5428 0.2911 0.068 Uiso 1 1 calc R U . . .
C10 C 0.18837(7) -0.6578(2) 0.3393(3) 0.0593(10) Uani 1 1 d . . . . .
H10A H 0.1662 -0.6640 0.3350 0.071 Uiso 1 1 calc R U . . .
C11 C 0.20752(8) -0.7209(2) 0.3721(2) 0.0495(8) Uani 1 1 d . . . . .
C12 C 0.24070(7) -0.7134(2) 0.3751(2) 0.0512(8) Uani 1 1 d . . . . .
H12A H 0.2535 -0.7570 0.3939 0.061 Uiso 1 1 calc R U . . .
C13 C 0.25445(7) -0.6401(2) 0.3498(2) 0.0503(8) Uani 1 1 d . . . . .
H13A H 0.2766 -0.6339 0.3537 0.060 Uiso 1 1 calc R U . . .
C14 C 0.16294(8) -0.7999(2) 0.4211(3) 0.0540(9) Uani 1 1 d . . . . .
C15 C 0.14341(9) -0.8467(3) 0.3690(3) 0.0677(11) Uani 1 1 d . . . . .
H15A H 0.1514 -0.8740 0.3169 0.081 Uiso 1 1 calc R U . . .
C16 C 0.11135(8) -0.8543(3) 0.3930(3) 0.0672(11) Uani 1 1 d . . . . .
H16A H 0.0977 -0.8867 0.3567 0.081 Uiso 1 1 calc R U . . .
C17 C 0.09963(7) -0.8141(2) 0.4700(2) 0.0479(8) Uani 1 1 d . . . . .
C18 C 0.12006(8) -0.7675(2) 0.5232(3) 0.0517(9) Uani 1 1 d . . . . .
H18A H 0.1123 -0.7406 0.5759 0.062 Uiso 1 1 calc R U . . .
C19 C 0.15226(9) -0.7597(2) 0.4995(3) 0.0586(10) Uani 1 1 d . . . . .
H19A H 0.1662 -0.7282 0.5357 0.070 Uiso 1 1 calc R U . . .
C20 C 0.06495(8) -0.8249(2) 0.4934(3) 0.0572(9) Uani 1 1 d . . . . .
C21 C 0.02493(7) -0.8451(2) 0.6122(3) 0.0628(11) Uani 1 1 d . . . . .
H21A H 0.0257 -0.8718 0.6730 0.075 Uiso 1 1 calc R U . . .
H21B H 0.0155 -0.8829 0.5674 0.075 Uiso 1 1 calc R U . . .
C22 C 0.00363(7) -0.7716(2) 0.6190(2) 0.0481(8) Uani 1 1 d . . . . .
C23 C -0.02895(6) -0.7814(2) 0.62728(19) 0.0360(6) Uani 1 1 d . . . . .
H23A H -0.0370 -0.8342 0.6260 0.043 Uiso 1 1 calc R U . . .
C24 C -0.03813(9) -0.6467(2) 0.6411(5) 0.107(2) Uani 1 1 d . . . . .
H24A H -0.0511 -0.6010 0.6333 0.128 Uiso 1 1 calc R U . A 1
C25 C -0.0042(5) -0.6410(10) 0.6584(16) 0.110(7) Uani 0.5 1 d . . P B 1
H25A H 0.0040 -0.5997 0.6963 0.132 Uiso 0.5 1 calc R U P B 1
C25' C -0.0068(4) -0.6255(10) 0.6119(17) 0.112(9) Uani 0.5 1 d . . P B 2
H25B H -0.0009 -0.5743 0.5899 0.135 Uiso 0.5 1 calc R U P B 2
C26 C 0.01530(9) -0.6942(3) 0.6207(5) 0.106(2) Uani 1 1 d . . . . .
H26A H 0.0354 -0.6803 0.5972 0.128 Uiso 1 1 calc R U . B 1
C27 C 0.12525(6) -0.07030(17) 0.55148(18) 0.0308(6) Uani 1 1 d . . . . .
C28 C 0.15018(6) -0.01689(18) 0.5530(2) 0.0354(6) Uani 1 1 d . . . . .
H28A H 0.1672 -0.0244 0.5118 0.042 Uiso 1 1 calc R U . . .
C29 C 0.15079(6) 0.04878(18) 0.6147(2) 0.0363(6) Uani 1 1 d . . . . .
H29A H 0.1682 0.0841 0.6145 0.044 Uiso 1 1 calc R U . . .
C30 C 0.12601(6) 0.06218(16) 0.67614(18) 0.0304(6) Uani 1 1 d . . . . .
C31 C 0.09960(6) 0.00645(16) 0.67799(18) 0.0286(5) Uani 1 1 d . . . . .
C32 C 0.07431(7) 0.01364(19) 0.7438(2) 0.0406(7) Uani 1 1 d . . . . .
H32A H 0.0746 0.0561 0.7871 0.049 Uiso 1 1 calc R U . . .
C33 C 0.04952(7) -0.0410(2) 0.7445(2) 0.0506(8) Uani 1 1 d . . . . .
H33A H 0.0331 -0.0352 0.7879 0.061 Uiso 1 1 calc R U . . .
C34 C 0.04866(8) -0.1048(2) 0.6813(3) 0.0570(9) Uani 1 1 d . . . . .
H34A H 0.0314 -0.1407 0.6813 0.068 Uiso 1 1 calc R U . . .
C35 C 0.07268(7) -0.1153(2) 0.6196(2) 0.0465(8) Uani 1 1 d . . . . .
H35A H 0.0720 -0.1596 0.5790 0.056 Uiso 1 1 calc R U . . .
C36 C 0.09885(6) -0.06078(17) 0.61481(18) 0.0309(6) Uani 1 1 d . . . . .
C37 C 0.12698(7) -0.13808(17) 0.48086(18) 0.0328(6) Uani 1 1 d . . . . .
C38 C 0.12832(6) 0.13580(17) 0.73717(18) 0.0314(6) Uani 1 1 d . . . . .
C39 C 0.14081(6) -0.44787(17) 0.19083(18) 0.0313(6) Uani 1 1 d . . . . .
C40 C 0.15991(7) -0.44817(18) 0.11329(19) 0.0379(7) Uani 1 1 d . . . . .
H40A H 0.1732 -0.4038 0.1017 0.045 Uiso 1 1 calc R U . . .
C41 C 0.15988(7) -0.51366(18) 0.05108(19) 0.0380(7) Uani 1 1 d . . . . .
H41A H 0.1727 -0.5118 -0.0021 0.046 Uiso 1 1 calc R U . . .
C42 C 0.14119(6) -0.58079(17) 0.06695(18) 0.0312(6) Uani 1 1 d . . . . .
C43 C 0.12345(6) -0.58700(17) 0.15224(19) 0.0331(6) Uani 1 1 d . . . . .
C44 C 0.10723(8) -0.6595(2) 0.1777(2) 0.0513(9) Uani 1 1 d . . . . .
H44A H 0.1068 -0.7032 0.1362 0.062 Uiso 1 1 calc R U . . .
C45 C 0.09240(9) -0.6656(2) 0.2615(3) 0.0671(11) Uani 1 1 d . . . . .
H45A H 0.0820 -0.7136 0.2777 0.081 Uiso 1 1 calc R U . . .
C46 C 0.09273(10) -0.5997(2) 0.3239(3) 0.0689(11) Uani 1 1 d . . . . .
H46A H 0.0827 -0.6047 0.3819 0.083 Uiso 1 1 calc R U . . .
C47 C 0.10739(8) -0.5288(2) 0.3016(2) 0.0511(9) Uani 1 1 d . . . . .
H47A H 0.1069 -0.4856 0.3438 0.061 Uiso 1 1 calc R U . . .
C48 C 0.12337(6) -0.51986(17) 0.21493(18) 0.0330(6) Uani 1 1 d . . . . .
C49 C 0.13794(7) -0.37084(17) 0.24521(18) 0.0332(6) Uani 1 1 d . . . . .
C50 C 0.13857(7) -0.64377(16) -0.00892(18) 0.0321(6) Uani 1 1 d . . . . .
O12 O 0.27398(7) -0.53600(17) 0.54098(18) 0.0827(9) Uani 1 1 d . . . . .
H12B H 0.2795 -0.5347 0.5987 0.099 Uiso 1 1 d R U . . .
H12E H 0.2805 -0.5805 0.5175 0.099 Uiso 1 1 d R U . . .
O13 O -0.00309(19) -0.2868(5) 0.6527(5) 0.189(3) Uani 0.7 1 d . . P C 1
O13' O 0.0593(4) -0.5114(19) 0.5453(13) 0.300(17) Uani 0.3 1 d . . P D 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
Zn1 O8 2.0028(19) . ?
Zn1 O4 2.021(2) . ?
Zn1 N4 2.022(2) 5_546 ?
Zn1 O11 2.050(2) 6_546 ?
Zn1 O7 2.0715(18) 6 ?
Zn1 Zn2 2.9609(6) . ?
Zn2 N1 2.020(2) . ?
Zn2 O6 2.024(2) 6 ?
Zn2 O10 2.0397(18) 6_546 ?
Zn2 O9 2.0466(19) . ?
Zn2 O5 2.0542(18) . ?
O1 C7 1.230(4) . ?
O2 C11 1.380(4) . ?
O2 C14 1.394(3) . ?
O3 C20 1.226(4) . ?
O4 C37 1.259(3) . ?
O5 C37 1.256(3) . ?
O6 C38 1.248(3) . ?
O6 Zn2 2.024(2) 6_556 ?
O7 C38 1.266(3) . ?
O7 Zn1 2.0714(18) 6_556 ?
O8 C49 1.253(3) . ?
O9 C49 1.259(3) . ?
O10 C50 1.256(3) . ?
O10 Zn2 2.0397(18) 6_545 ?
O11 C50 1.254(3) . ?
O11 Zn1 2.050(2) 6_545 ?
N1 C1 1.330(3) . ?
N1 C5 1.331(3) . ?
N2 C7 1.340(4) . ?
N2 C6 1.456(4) . ?
N2 H2A 0.8600 . ?
N3 C20 1.318(4) . ?
N3 C21 1.451(4) . ?
N3 H3A 0.8600 . ?
N4 C23 1.319(4) . ?
N4 C24 1.324(4) . ?
N4 Zn1 2.022(2) 5_546 ?
C1 C2 1.382(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(4) . ?
C2 C6 1.505(4) . ?
C3 C4 1.376(5) . ?
C3 H3B 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(5) . ?
C8 C13 1.373(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(4) . ?
C12 C13 1.382(5) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.338(5) . ?
C14 C19 1.371(5) . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.372(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.368(5) . ?
C17 C20 1.494(4) . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C21 C22 1.501(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.362(5) . ?
C22 C23 1.371(4) . ?
C23 H23A 0.9300 . ?
C24 C25' 1.416(15) . ?
C24 C25 1.44(2) . ?
C24 H24A 0.9300 . ?
C25 C26 1.31(2) . ?
C25 H25A 0.9300 . ?
C25' C26 1.460(15) . ?
C25' H25B 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.359(4) . ?
C27 C36 1.434(3) . ?
C27 C37 1.502(4) . ?
C28 C29 1.392(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.374(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.431(3) . ?
C30 C38 1.491(4) . ?
C31 C32 1.418(3) . ?
C31 C36 1.424(4) . ?
C32 C33 1.368(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.380(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.345(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.412(4) . ?
C35 H35A 0.9300 . ?
C39 C40 1.364(3) . ?
C39 C48 1.431(4) . ?
C39 C49 1.489(4) . ?
C40 C41 1.393(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.370(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.428(3) . ?
C42 C50 1.498(4) . ?
C43 C44 1.417(4) . ?
C43 C48 1.418(4) . ?
C44 C45 1.349(4) . ?
C44 H44A 0.9300 . ?
C45 C46 1.400(5) . ?
C45 H45A 0.9300 . ?
C46 C47 1.354(5) . ?
C46 H46A 0.9300 . ?
C47 C48 1.412(3) . ?
C47 H47A 0.9300 . ?
O12 H12B 0.8500 . ?
O12 H12E 0.8499 . ?

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
O8 Zn1 O4 160.26(8) . . ?
O8 Zn1 N4 100.02(10) . 5_546 ?
O4 Zn1 N4 99.72(9) . 5_546 ?
O8 Zn1 O11 87.87(9) . 6_546 ?
O4 Zn1 O11 89.11(9) . 6_546 ?
N4 Zn1 O11 98.18(9) 5_546 6_546 ?
O8 Zn1 O7 90.94(9) . 6 ?
O4 Zn1 O7 84.53(8) . 6 ?
N4 Zn1 O7 103.96(9) 5_546 6 ?
O11 Zn1 O7 157.69(8) 6_546 6 ?
O8 Zn1 Zn2 79.06(6) . . ?
O4 Zn1 Zn2 81.24(6) . . ?
N4 Zn1 Zn2 175.49(7) 5_546 . ?
O11 Zn1 Zn2 77.40(6) 6_546 . ?
O7 Zn1 Zn2 80.50(5) 6 . ?
N1 Zn2 O6 104.33(8) . 6 ?
N1 Zn2 O10 96.43(8) . 6_546 ?
O6 Zn2 O10 159.17(8) 6 6_546 ?
N1 Zn2 O9 99.79(8) . . ?
O6 Zn2 O9 91.97(9) 6 . ?
O10 Zn2 O9 86.15(9) 6_546 . ?
N1 Zn2 O5 103.75(9) . . ?
O6 Zn2 O5 85.94(9) 6 . ?
O10 Zn2 O5 87.46(9) 6_546 . ?
O9 Zn2 O5 156.15(8) . . ?
N1 Zn2 Zn1 177.49(6) . . ?
O6 Zn2 Zn1 78.11(6) 6 . ?
O10 Zn2 Zn1 81.16(5) 6_546 . ?
O9 Zn2 Zn1 79.43(6) . . ?
O5 Zn2 Zn1 76.89(6) . . ?
C11 O2 C14 117.7(3) . . ?
C37 O4 Zn1 124.01(17) . . ?
C37 O5 Zn2 128.11(19) . . ?
C38 O6 Zn2 129.78(17) . 6_556 ?
C38 O7 Zn1 122.43(18) . 6_556 ?
C49 O8 Zn1 128.59(19) . . ?
C49 O9 Zn2 124.25(16) . . ?
C50 O10 Zn2 123.61(18) . 6_545 ?
C50 O11 Zn1 128.25(17) . 6_545 ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Zn2 118.47(18) . . ?
C5 N1 Zn2 123.13(19) . . ?
C7 N2 C6 122.1(3) . . ?
C7 N2 H2A 119.0 . . ?
C6 N2 H2A 119.0 . . ?
C20 N3 C21 120.4(3) . . ?
C20 N3 H3A 119.8 . . ?
C21 N3 H3A 119.8 . . ?
C23 N4 C24 117.2(3) . . ?
C23 N4 Zn1 122.7(2) . 5_546 ?
C24 N4 Zn1 120.1(2) . 5_546 ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 120.0(3) . . ?
C1 C2 C6 122.7(3) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3B 120.2 . . ?
C2 C3 H3B 120.2 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4B 120.5 . . ?
C5 C4 H4B 120.5 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C2 114.5(2) . . ?
N2 C6 H6A 108.6 . . ?
C2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C2 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 122.5(3) . . ?
O1 C7 C8 120.8(4) . . ?
N2 C7 C8 116.5(3) . . ?
C13 C8 C9 119.6(3) . . ?
C13 C8 C7 121.6(3) . . ?
C9 C8 C7 118.7(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
O2 C11 C10 123.1(3) . . ?
O2 C11 C12 115.9(3) . . ?
C10 C11 C12 120.9(3) . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C8 C13 C12 121.0(3) . . ?
C8 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C15 C14 C19 121.8(3) . . ?
C15 C14 O2 119.0(3) . . ?
C19 C14 O2 119.1(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C20 122.7(3) . . ?
C16 C17 C20 118.1(3) . . ?
C17 C18 C19 120.8(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C14 C19 C18 118.2(4) . . ?
C14 C19 H19A 120.9 . . ?
C18 C19 H19A 120.9 . . ?
O3 C20 N3 121.8(3) . . ?
O3 C20 C17 121.3(3) . . ?
N3 C20 C17 116.9(3) . . ?
N3 C21 C22 114.1(3) . . ?
N3 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N3 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C26 C22 C23 117.4(3) . . ?
C26 C22 C21 122.8(3) . . ?
C23 C22 C21 119.7(3) . . ?
N4 C23 C22 124.9(3) . . ?
N4 C23 H23A 117.6 . . ?
C22 C23 H23A 117.6 . . ?
N4 C24 C25' 123.6(8) . . ?
N4 C24 C25 115.3(8) . . ?
N4 C24 H24A 122.4 . . ?
C25 C24 H24A 122.4 . . ?
C26 C25 C24 119.9(16) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C24 C25' C26 111.4(10) . . ?
C24 C25' H25B 124.3 . . ?
C26 C25' H25B 124.3 . . ?
C25 C26 C22 114.2(7) . . ?
C22 C26 C25' 119.8(7) . . ?
C25 C26 H26A 122.9 . . ?
C22 C26 H26A 122.9 . . ?
C28 C27 C36 120.5(2) . . ?
C28 C27 C37 116.7(2) . . ?
C36 C27 C37 122.8(2) . . ?
C27 C28 C29 121.4(2) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 121.0(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 119.3(2) . . ?
C29 C30 C38 117.0(2) . . ?
C31 C30 C38 123.7(2) . . ?
C32 C31 C36 117.9(2) . . ?
C32 C31 C30 122.2(2) . . ?
C36 C31 C30 119.9(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C32 C33 C34 120.6(3) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 120.4(3) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C36 121.8(3) . . ?
C34 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C35 C36 C31 118.3(2) . . ?
C35 C36 C27 123.8(2) . . ?
C31 C36 C27 117.9(2) . . ?
O5 C37 O4 125.6(3) . . ?
O5 C37 C27 116.0(3) . . ?
O4 C37 C27 118.4(2) . . ?
O6 C38 O7 125.5(2) . . ?
O6 C38 C30 116.9(2) . . ?
O7 C38 C30 117.5(2) . . ?
C40 C39 C48 119.4(2) . . ?
C40 C39 C49 118.2(2) . . ?
C48 C39 C49 122.4(2) . . ?
C39 C40 C41 121.2(3) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C42 C41 C40 121.0(2) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C41 C42 C43 119.7(2) . . ?
C41 C42 C50 118.4(2) . . ?
C43 C42 C50 121.8(2) . . ?
C44 C43 C48 119.3(2) . . ?
C44 C43 C42 121.8(2) . . ?
C48 C43 C42 118.8(2) . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
C44 C45 C46 119.9(3) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C47 C46 C45 121.3(3) . . ?
C47 C46 H46A 119.4 . . ?
C45 C46 H46A 119.4 . . ?
C46 C47 C48 120.7(3) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C47 C48 C43 118.0(3) . . ?
C47 C48 C39 122.6(2) . . ?
C43 C48 C39 119.3(2) . . ?
O8 C49 O9 125.2(3) . . ?
O8 C49 C39 117.0(2) . . ?
O9 C49 C39 117.8(2) . . ?
O11 C50 O10 126.4(2) . . ?
O11 C50 C42 117.9(2) . . ?
O10 C50 C42 115.6(2) . . ?
H12B O12 H12E 108.4 . . ?

_refine_diff_density_max         0.895
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.097


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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2068099'
loop_
_audit_author_name
_audit_author_address
'Jhy-Der Chen'
;Chung Yuan Christian University
Taiwan
;
_audit_update_record             
;
2021-03-05 deposited with the CCDC.	2021-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H40 Cd2 N4 O12'
_chemical_formula_weight         1137.68

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'
Cd Cd -0.8075 1.2024 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2507(4)
_cell_length_b                   19.6734(7)
_cell_length_c                   16.6986(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.1584(18)
_cell_angle_gamma                90
_cell_volume                     4634.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9058
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      33.85

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.988
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi_scan
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            53551
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.609
_diffrn_reflns_theta_max         34.096
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17325
_reflns_number_gt                13585
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0481P)²+5.1798P] 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         17325
_refine_ls_number_parameters     626
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.003
_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 0.75071(2) 0.76827(2) 0.91313(2) 0.01673(4) Uani 1 1 d . . . . .
Cd2 Cd 0.67863(2) 0.62817(2) 1.01884(2) 0.01686(4) Uani 1 1 d . . . . .
O1 O 1.24428(16) 0.72882(12) 1.01630(12) 0.0353(5) Uani 1 1 d . . . . .
O2 O 1.63031(15) 0.87929(15) 1.14122(12) 0.0435(6) Uani 1 1 d . . . . .
O3 O 1.8083(2) 1.01558(13) 1.47084(18) 0.0616(8) Uani 1 1 d . . . . .
O4 O 0.75650(13) 0.76359(10) 1.05155(10) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.78559(13) 0.66607(10) 1.11646(11) 0.0257(4) Uani 1 1 d . . . . .
O6 O 1.06374(15) 0.89122(10) 1.41053(11) 0.0300(4) Uani 1 1 d . . . . .
O7 O 1.10430(12) 0.78345(9) 1.42535(10) 0.0206(3) Uani 1 1 d . . . . .
O8 O 0.75208(15) 0.68882(9) 0.81352(11) 0.0275(4) Uani 1 1 d . . . . .
O9 O 0.79403(13) 0.63625(10) 0.93020(11) 0.0261(4) Uani 1 1 d . . . . .
O10 O 0.78470(19) 0.33614(10) 0.69951(13) 0.0414(6) Uani 1 1 d . . . . .
O11 O 0.78016(18) 0.39267(12) 0.58607(13) 0.0400(5) Uani 1 1 d . . . . .
N1 N 0.91331(15) 0.79397(12) 0.95016(13) 0.0240(4) Uani 1 1 d . . . . .
N2 N 1.20736(16) 0.76357(13) 1.13602(13) 0.0278(5) Uani 1 1 d . . . . .
H2A H 1.226036 0.780645 1.182992 0.033 Uiso 1 1 calc R U . . .
N3 N 1.78147(17) 0.91267(13) 1.51822(14) 0.0295(5) Uani 1 1 d . . . . .
H3A H 1.761436 0.872059 1.507057 0.035 Uiso 1 1 calc R U . . .
N4 N 2.06861(17) 0.87279(13) 1.60922(14) 0.0283(5) Uani 1 1 d . . . . .
C1 C 0.96971(19) 0.75829(14) 1.00717(15) 0.0248(5) Uani 1 1 d . . . . .
H1A H 0.950983 0.714596 1.019076 0.030 Uiso 1 1 calc R U . . .
C2 C 1.05410(19) 0.78309(15) 1.04906(15) 0.0255(5) Uani 1 1 d . . . . .
C3 C 1.0817(2) 0.84757(16) 1.02948(18) 0.0325(6) Uani 1 1 d . . . . .
H3B H 1.137299 0.866320 1.056467 0.039 Uiso 1 1 calc R U . . .
C4 C 1.0263(2) 0.88436(16) 0.96934(19) 0.0349(7) Uani 1 1 d . . . . .
H4B H 1.045007 0.927306 0.954527 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9428(2) 0.85581(15) 0.93200(17) 0.0290(6) Uani 1 1 d . . . . .
H5A H 0.905391 0.880822 0.892344 0.035 Uiso 1 1 calc R U . . .
C6 C 1.1103(2) 0.74094(16) 1.11542(17) 0.0300(6) Uani 1 1 d . . . . .
H6A H 1.079125 0.742967 1.163390 0.036 Uiso 1 1 calc R U . . .
H6B H 1.110183 0.693892 1.098043 0.036 Uiso 1 1 calc R U . . .
C7 C 1.2687(2) 0.75795(15) 1.08176(15) 0.0262(5) Uani 1 1 d . . . . .
C8 C 1.36409(19) 0.78894(15) 1.10126(15) 0.0260(5) Uani 1 1 d . . . . .
C9 C 1.3877(2) 0.83207(18) 1.16690(17) 0.0367(7) Uani 1 1 d . . . . .
H9A H 1.343179 0.840667 1.201280 0.044 Uiso 1 1 calc R U . . .
C10 C 1.4758(2) 0.8625(2) 1.18235(18) 0.0403(8) Uani 1 1 d . . . . .
H10A H 1.490456 0.891506 1.226315 0.048 Uiso 1 1 calc R U . . .
C11 C 1.5421(2) 0.84895(18) 1.13105(16) 0.0320(6) Uani 1 1 d . . . . .
C12 C 1.5206(2) 0.80637(17) 1.06462(16) 0.0324(6) Uani 1 1 d . . . . .
H12A H 1.565409 0.797829 1.030487 0.039 Uiso 1 1 calc R U . . .
C13 C 1.4322(2) 0.77698(16) 1.04981(15) 0.0294(6) Uani 1 1 d . . . . .
H13A H 1.417363 0.748780 1.005109 0.035 Uiso 1 1 calc R U . . .
C14 C 1.66789(19) 0.89647(18) 1.21953(16) 0.0321(6) Uani 1 1 d . . . . .
C15 C 1.6824(3) 0.84767(18) 1.27900(18) 0.0387(7) Uani 1 1 d . . . . .
H15A H 1.666742 0.802545 1.267048 0.046 Uiso 1 1 calc R U . . .
C16 C 1.7204(2) 0.86630(15) 1.35673(17) 0.0349(7) Uani 1 1 d . . . . .
H16A H 1.729691 0.833524 1.397209 0.042 Uiso 1 1 calc R U . . .
C17 C 1.74464(19) 0.93302(14) 1.37486(16) 0.0255(5) Uani 1 1 d . . . . .
C18 C 1.7326(3) 0.98071(18) 1.3132(2) 0.0429(8) Uani 1 1 d . . . . .
H18A H 1.750642 1.025558 1.324232 0.052 Uiso 1 1 calc R U . . .
C19 C 1.6941(3) 0.9624(2) 1.2354(2) 0.0460(8) Uani 1 1 d . . . . .
H19A H 1.686192 0.994663 1.194292 0.055 Uiso 1 1 calc R U . . .
C20 C 1.7803(2) 0.95680(15) 1.45792(18) 0.0297(6) Uani 1 1 d . . . . .
C21 C 1.8150(2) 0.9296(2) 1.60244(17) 0.0390(8) Uani 1 1 d . . . . .
H21A H 1.768711 0.914595 1.635945 0.047 Uiso 1 1 calc R U . . .
H21B H 1.821095 0.978576 1.607858 0.047 Uiso 1 1 calc R U . . .
C22 C 1.9093(2) 0.89691(16) 1.63190(16) 0.0293(6) Uani 1 1 d . . . . .
C23 C 1.9252(2) 0.86129(18) 1.70427(17) 0.0356(7) Uani 1 1 d . . . . .
H23A H 1.876848 0.856500 1.735903 0.043 Uiso 1 1 calc R U . . .
C24 C 2.0131(2) 0.83304(18) 1.72893(18) 0.0387(7) Uani 1 1 d . . . . .
H24A H 2.025357 0.809978 1.777911 0.046 Uiso 1 1 calc R U . . .
C25 C 2.0823(2) 0.83957(17) 1.67974(17) 0.0347(7) Uani 1 1 d . . . . .
H25A H 2.141284 0.820002 1.696321 0.042 Uiso 1 1 calc R U . . .
C26 C 1.98368(19) 0.90160(15) 1.58660(16) 0.0283(5) Uani 1 1 d . . . . .
H26A H 1.974094 0.925846 1.538325 0.034 Uiso 1 1 calc R U . . .
C27 C 0.79654(16) 0.72970(13) 1.11015(13) 0.0189(4) Uani 1 1 d . . . . .
C28 C 0.86100(16) 0.76330(13) 1.17918(13) 0.0178(4) Uani 1 1 d . . . . .
C29 C 0.89544(18) 0.72100(13) 1.24247(14) 0.0223(5) Uani 1 1 d . . . . .
H29A H 0.875969 0.675846 1.241375 0.027 Uiso 1 1 calc R U . . .
C30 C 0.95916(18) 0.74451(13) 1.30844(14) 0.0221(5) Uani 1 1 d . . . . .
H30A H 0.982523 0.714502 1.349514 0.026 Uiso 1 1 calc R U . . .
C31 C 0.98748(16) 0.81138(13) 1.31312(13) 0.0188(4) Uani 1 1 d . . . . .
C32 C 0.95144(16) 0.85814(12) 1.25010(13) 0.0173(4) Uani 1 1 d . . . . .
C33 C 0.88832(16) 0.83368(13) 1.18159(13) 0.0174(4) Uani 1 1 d . . . . .
C34 C 0.85525(18) 0.88085(13) 1.11914(14) 0.0216(5) Uani 1 1 d . . . . .
H34A H 0.814104 0.865944 1.074342 0.026 Uiso 1 1 calc R U . . .
C35 C 0.8825(2) 0.94713(15) 1.12356(16) 0.0281(5) Uani 1 1 d . . . . .
H35A H 0.860380 0.976728 1.081684 0.034 Uiso 1 1 calc R U . . .
C36 C 0.9436(2) 0.97118(15) 1.19065(17) 0.0299(6) Uani 1 1 d . . . . .
H36A H 0.961637 1.016645 1.193102 0.036 Uiso 1 1 calc R U . . .
C37 C 0.97690(18) 0.92807(14) 1.25280(15) 0.0249(5) Uani 1 1 d . . . . .
H37A H 1.016743 0.944833 1.297355 0.030 Uiso 1 1 calc R U . . .
C38 C 1.05618(16) 0.83058(13) 1.38661(13) 0.0196(4) Uani 1 1 d . . . . .
C39 C 0.77762(17) 0.63604(13) 0.85346(15) 0.0210(5) Uani 1 1 d . . . . .
C40 C 0.78690(17) 0.57206(12) 0.80625(14) 0.0179(4) Uani 1 1 d . . . . .
C41 C 0.71812(18) 0.55981(13) 0.74150(15) 0.0232(5) Uani 1 1 d . . . . .
H41A H 0.668626 0.590596 0.729287 0.028 Uiso 1 1 calc R U . . .
C42 C 0.7214(2) 0.50152(14) 0.69349(16) 0.0265(5) Uani 1 1 d . . . . .
H42A H 0.674056 0.494045 0.650032 0.032 Uiso 1 1 calc R U . . .
C43 C 0.79364(18) 0.45564(12) 0.71005(15) 0.0211(5) Uani 1 1 d . . . . .
C44 C 0.86855(17) 0.46769(12) 0.77439(14) 0.0191(4) Uani 1 1 d . . . . .
C45 C 0.94749(19) 0.42334(14) 0.79071(17) 0.0270(5) Uani 1 1 d . . . . .
H45A H 0.950017 0.384428 0.759456 0.032 Uiso 1 1 calc R U . . .
C46 C 1.0196(2) 0.43673(16) 0.85132(18) 0.0328(6) Uani 1 1 d . . . . .
H46A H 1.070651 0.406965 0.861150 0.039 Uiso 1 1 calc R U . . .
C47 C 1.0172(2) 0.49550(16) 0.89915(17) 0.0309(6) Uani 1 1 d . . . . .
H47A H 1.067174 0.504702 0.939871 0.037 Uiso 1 1 calc R U . . .
C48 C 0.94211(18) 0.53897(14) 0.88617(15) 0.0239(5) Uani 1 1 d . . . . .
H48A H 0.941107 0.577218 0.918772 0.029 Uiso 1 1 calc R U . . .
C49 C 0.86528(17) 0.52685(12) 0.82364(14) 0.0184(4) Uani 1 1 d . . . . .
C50 C 0.78779(19) 0.39043(14) 0.66153(16) 0.0254(5) Uani 1 1 d . . . . .
O12 O 0.7522(3) 0.5325(2) 0.5179(2) 0.0994(13) Uani 1 1 d D . . . .
H12B H 0.762419 0.493889 0.535640 0.149 Uiso 1 1 calc R U . . .
C51 C 0.7900(6) 0.6063(4) 0.4121(3) 0.141(3) Uani 1 1 d D . . . .
H51A H 0.839145 0.619437 0.381516 0.212 Uiso 1 1 calc R U . . .
H51B H 0.736845 0.588880 0.376136 0.212 Uiso 1 1 calc R U . . .
H51C H 0.770381 0.645021 0.440498 0.212 Uiso 1 1 calc R U . . .
C52 C 0.8267(4) 0.5522(4) 0.4719(3) 0.141(3) Uani 1 1 d D . . . .
H52A H 0.847114 0.513012 0.443560 0.170 Uiso 1 1 calc R U . . .
H52B H 0.880745 0.569312 0.508105 0.170 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 O8 2.2847(18) . ?
Cd1 O4 2.3030(17) . ?
Cd1 O10 2.303(2) 2_656 ?
Cd1 O7 2.3561(18) 4_575 ?
Cd1 N1 2.366(2) . ?
Cd1 O11 2.487(2) 2_656 ?
Cd1 C50 2.727(3) 2_656 ?
Cd2 O5 2.1979(17) . ?
Cd2 O3 2.227(2) 2_747 ?
Cd2 O6 2.2929(18) 4_575 ?
Cd2 N4 2.325(2) 4_475 ?
Cd2 O9 2.3688(18) . ?
Cd2 O7 2.4724(18) 4_575 ?
Cd2 C38 2.736(2) 4_575 ?
O1 C7 1.239(3) . ?
O2 C11 1.380(4) . ?
O2 C14 1.383(3) . ?
O3 C20 1.232(4) . ?
O4 C27 1.253(3) . ?
O5 C27 1.268(3) . ?
O6 C38 1.258(3) . ?
O7 C38 1.274(3) . ?
O8 C39 1.260(3) . ?
O9 C39 1.270(3) . ?
O10 C50 1.246(4) . ?
O11 C50 1.250(3) . ?
N1 C5 1.336(4) . ?
N1 C1 1.352(3) . ?
N2 C7 1.350(3) . ?
N2 C6 1.448(4) . ?
N2 H2A 0.8600 . ?
N3 C20 1.328(4) . ?
N3 C21 1.458(3) . ?
N3 H3A 0.8600 . ?
N4 C25 1.337(4) . ?
N4 C26 1.341(4) . ?
C1 C2 1.391(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(4) . ?
C2 C6 1.518(4) . ?
C3 C4 1.390(4) . ?
C3 H3B 0.9300 . ?
C4 C5 1.382(4) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.484(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.404(4) . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(4) . ?
C12 C13 1.376(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.365(5) . ?
C14 C15 1.376(4) . ?
C15 C16 1.383(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.385(4) . ?
C17 C20 1.483(4) . ?
C18 C19 1.385(5) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C21 C22 1.508(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.388(4) . ?
C22 C26 1.389(4) . ?
C23 C24 1.379(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(4) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C28 1.520(3) . ?
C28 C29 1.380(3) . ?
C28 C33 1.437(3) . ?
C29 C30 1.403(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.375(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.437(3) . ?
C31 C38 1.505(3) . ?
C32 C37 1.422(4) . ?
C32 C33 1.434(3) . ?
C33 C34 1.425(3) . ?
C34 C35 1.360(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.400(4) . ?
C35 H35A 0.9300 . ?
C36 C37 1.372(4) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C39 C40 1.501(3) . ?
C40 C41 1.374(3) . ?
C40 C49 1.425(3) . ?
C41 C42 1.404(4) . ?
C41 H41A 0.9300 . ?
C42 C43 1.367(4) . ?
C42 H42A 0.9300 . ?
C43 C44 1.423(3) . ?
C43 C50 1.513(3) . ?
C44 C45 1.419(4) . ?
C44 C49 1.430(3) . ?
C45 C46 1.362(4) . ?
C45 H45A 0.9300 . ?
C46 C47 1.408(4) . ?
C46 H46A 0.9300 . ?
C47 C48 1.363(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.422(3) . ?
C48 H48A 0.9300 . ?
O12 C52 1.4488(10) . ?
O12 H12B 0.8200 . ?
C51 C52 1.5012(10) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?

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
O8 Cd1 O4 134.47(7) . . ?
O8 Cd1 O10 79.95(7) . 2_656 ?
O4 Cd1 O10 144.61(7) . 2_656 ?
O8 Cd1 O7 82.34(7) . 4_575 ?
O4 Cd1 O7 78.57(6) . 4_575 ?
O10 Cd1 O7 103.12(8) 2_656 4_575 ?
O8 Cd1 N1 103.13(8) . . ?
O4 Cd1 N1 81.49(7) . . ?
O10 Cd1 N1 100.51(9) 2_656 . ?
O7 Cd1 N1 156.33(7) 4_575 . ?
O8 Cd1 O11 134.19(7) . 2_656 ?
O4 Cd1 O11 90.87(7) . 2_656 ?
O10 Cd1 O11 54.24(7) 2_656 2_656 ?
O7 Cd1 O11 105.37(7) 4_575 2_656 ?
N1 Cd1 O11 87.46(8) . 2_656 ?
O8 Cd1 C50 106.98(8) . 2_656 ?
O4 Cd1 C50 118.06(8) . 2_656 ?
O10 Cd1 C50 27.04(8) 2_656 2_656 ?
O7 Cd1 C50 107.28(7) 4_575 2_656 ?
N1 Cd1 C50 93.28(8) . 2_656 ?
O11 Cd1 C50 27.25(7) 2_656 2_656 ?
O5 Cd2 O3 103.79(9) . 2_747 ?
O5 Cd2 O6 169.69(7) . 4_575 ?
O3 Cd2 O6 86.45(9) 2_747 4_575 ?
O5 Cd2 N4 88.97(8) . 4_475 ?
O3 Cd2 N4 89.92(11) 2_747 4_475 ?
O6 Cd2 N4 92.22(8) 4_575 4_475 ?
O5 Cd2 O9 88.33(7) . . ?
O3 Cd2 O9 93.27(10) 2_747 . ?
O6 Cd2 O9 89.97(7) 4_575 . ?
N4 Cd2 O9 176.23(8) 4_475 . ?
O5 Cd2 O7 114.81(7) . 4_575 ?
O3 Cd2 O7 140.51(9) 2_747 4_575 ?
O6 Cd2 O7 54.89(6) 4_575 4_575 ?
N4 Cd2 O7 98.49(7) 4_475 4_575 ?
O9 Cd2 O7 80.30(6) . 4_575 ?
O5 Cd2 C38 142.52(8) . 4_575 ?
O3 Cd2 C38 113.22(9) 2_747 4_575 ?
O6 Cd2 C38 27.18(7) 4_575 4_575 ?
N4 Cd2 C38 96.58(8) 4_475 4_575 ?
O9 Cd2 C38 84.01(7) . 4_575 ?
O7 Cd2 C38 27.72(7) 4_575 4_575 ?
C11 O2 C14 116.5(2) . . ?
C20 O3 Cd2 165.5(3) . 2_757 ?
C27 O4 Cd1 138.82(16) . . ?
C27 O5 Cd2 110.73(15) . . ?
C38 O6 Cd2 96.43(15) . 4_676 ?
C38 O7 Cd1 133.63(15) . 4_676 ?
C38 O7 Cd2 87.73(14) . 4_676 ?
Cd1 O7 Cd2 93.04(6) 4_676 4_676 ?
C39 O8 Cd1 102.13(15) . . ?
C39 O9 Cd2 125.85(16) . . ?
C50 O10 Cd1 95.78(17) . 2_646 ?
C50 O11 Cd1 87.13(17) . 2_646 ?
C5 N1 C1 117.2(2) . . ?
C5 N1 Cd1 117.60(18) . . ?
C1 N1 Cd1 122.36(18) . . ?
C7 N2 C6 120.2(2) . . ?
C7 N2 H2A 119.9 . . ?
C6 N2 H2A 119.9 . . ?
C20 N3 C21 123.3(3) . . ?
C20 N3 H3A 118.4 . . ?
C21 N3 H3A 118.4 . . ?
C25 N4 C26 117.9(2) . . ?
C25 N4 Cd2 122.68(19) . 4_776 ?
C26 N4 Cd2 119.03(18) . 4_776 ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 C6 122.4(3) . . ?
C1 C2 C6 120.3(3) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3B 120.1 . . ?
C4 C3 H3B 120.1 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4B 120.7 . . ?
C3 C4 H4B 120.7 . . ?
N1 C5 C4 123.1(3) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 C2 113.1(2) . . ?
N2 C6 H6A 109.0 . . ?
C2 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C2 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O1 C7 N2 120.2(3) . . ?
O1 C7 C8 121.1(2) . . ?
N2 C7 C8 118.6(2) . . ?
C9 C8 C13 118.3(3) . . ?
C9 C8 C7 122.4(2) . . ?
C13 C8 C7 119.2(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H9A 119.2 . . ?
C8 C9 H9A 119.2 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
O2 C11 C10 121.9(3) . . ?
O2 C11 C12 117.0(2) . . ?
C10 C11 C12 121.0(3) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
C19 C14 C15 120.9(3) . . ?
C19 C14 O2 118.3(3) . . ?
C15 C14 O2 120.7(3) . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 C20 123.2(3) . . ?
C18 C17 C20 118.1(3) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C14 C19 C18 119.4(3) . . ?
C14 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
O3 C20 N3 120.8(3) . . ?
O3 C20 C17 121.3(3) . . ?
N3 C20 C17 118.0(2) . . ?
N3 C21 C22 111.8(2) . . ?
N3 C21 H21A 109.2 . . ?
C22 C21 H21A 109.2 . . ?
N3 C21 H21B 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 C22 C26 117.8(3) . . ?
C23 C22 C21 121.8(3) . . ?
C26 C22 C21 120.5(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
N4 C25 C24 122.9(3) . . ?
N4 C25 H25A 118.5 . . ?
C24 C25 H25A 118.5 . . ?
N4 C26 C22 123.1(3) . . ?
N4 C26 H26A 118.5 . . ?
C22 C26 H26A 118.5 . . ?
O4 C27 O5 122.9(2) . . ?
O4 C27 C28 121.4(2) . . ?
O5 C27 C28 115.8(2) . . ?
C29 C28 C33 119.6(2) . . ?
C29 C28 C27 115.5(2) . . ?
C33 C28 C27 124.9(2) . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C31 C30 C29 120.8(2) . . ?
C31 C30 H30A 119.6 . . ?
C29 C30 H30A 119.6 . . ?
C30 C31 C32 120.0(2) . . ?
C30 C31 C38 116.0(2) . . ?
C32 C31 C38 124.1(2) . . ?
C37 C32 C33 118.6(2) . . ?
C37 C32 C31 122.2(2) . . ?
C33 C32 C31 119.2(2) . . ?
C34 C33 C32 118.0(2) . . ?
C34 C33 C28 123.1(2) . . ?
C32 C33 C28 118.8(2) . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C34 C35 C36 120.5(2) . . ?
C34 C35 H35A 119.7 . . ?
C36 C35 H35A 119.7 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C36 C37 C32 121.0(2) . . ?
C36 C37 H37A 119.5 . . ?
C32 C37 H37A 119.5 . . ?
O6 C38 O7 120.9(2) . . ?
O6 C38 C31 120.9(2) . . ?
O7 C38 C31 118.2(2) . . ?
O6 C38 Cd2 56.38(12) . 4_676 ?
O7 C38 Cd2 64.55(12) . 4_676 ?
C31 C38 Cd2 177.26(18) . 4_676 ?
O8 C39 O9 122.0(2) . . ?
O8 C39 C40 117.0(2) . . ?
O9 C39 C40 121.0(2) . . ?
C41 C40 C49 120.1(2) . . ?
C41 C40 C39 117.0(2) . . ?
C49 C40 C39 122.8(2) . . ?
C40 C41 C42 121.0(2) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 H42A 119.7 . . ?
C41 C42 H42A 119.7 . . ?
C42 C43 C44 120.3(2) . . ?
C42 C43 C50 118.0(2) . . ?
C44 C43 C50 121.6(2) . . ?
C45 C44 C43 122.1(2) . . ?
C45 C44 C49 118.7(2) . . ?
C43 C44 C49 119.2(2) . . ?
C46 C45 C44 121.2(3) . . ?
C46 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
C45 C46 C47 120.2(3) . . ?
C45 C46 H46A 119.9 . . ?
C47 C46 H46A 119.9 . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 121.1(2) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C48 C49 C40 123.0(2) . . ?
C48 C49 C44 118.3(2) . . ?
C40 C49 C44 118.6(2) . . ?
O10 C50 O11 122.6(3) . . ?
O10 C50 C43 117.2(2) . . ?
O11 C50 C43 120.0(3) . . ?
O10 C50 Cd1 57.18(14) . 2_646 ?
O11 C50 Cd1 65.62(15) . 2_646 ?
C43 C50 Cd1 169.77(18) . 2_646 ?
C52 O12 H12B 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O12 C52 C51 109.2(5) . . ?
O12 C52 H52A 109.8 . . ?
C51 C52 H52A 109.8 . . ?
O12 C52 H52B 109.8 . . ?
C51 C52 H52B 109.8 . . ?
H52A C52 H52B 108.3 . . ?

_refine_diff_density_max         1.455
_refine_diff_density_min         -1.225
_refine_diff_density_rms         0.120






#===END
