# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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(II)-L2
_database_code_depnum_ccdc_archive 'CCDC 1828071'
_audit_update_record             
;
2018-09-08 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_audit_creation_date             2018-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C66 H46 Cd2 N10 O12), 12[H2O]'
_chemical_formula_sum            'C33 H47 Cd N5 O18'
_chemical_formula_weight         914.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   22.987(7)
_cell_length_b                   12.635(3)
_cell_length_c                   19.051(5)
_cell_angle_alpha                90
_cell_angle_beta                 124.699(11)
_cell_angle_gamma                90
_cell_volume                     4549(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18193
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3382
_reflns_number_total             4023
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2016/4)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.104
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4023
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1131P)²+73.6342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2545
_refine_ls_wR_factor_ref         0.2608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C9(H9), C13(H13), C6(H6), C7(H7), C16(H16), C12(H12),
 C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.500000 0.48454(7) 0.750000 0.0339(3) Uani 1 2 d S TU P . .
N1 N 0.4583(3) 0.4223(6) 0.6113(5) 0.0430(16) Uani 1 1 d . U . . .
O3 O 0.0748(3) 0.8821(6) 0.2706(4) 0.0532(17) Uani 1 1 d . U . . .
O2 O 0.1271(4) 1.0333(6) 0.2889(5) 0.0623(19) Uani 1 1 d . U . . .
N2 N 0.500000 0.3059(8) 0.750000 0.046(2) Uani 1 2 d S TU P . .
O1 O 0.4460(4) 0.2699(6) 0.5377(5) 0.065(2) Uani 1 1 d . U . . .
C14 C 0.1899(5) 0.8780(8) 0.2967(6) 0.046(2) Uani 1 1 d . U . . .
C17 C 0.1260(4) 0.9346(9) 0.2863(5) 0.044(2) Uani 1 1 d . U . . .
N3 N 0.3957(4) 0.6381(8) 0.4128(6) 0.057(2) Uani 1 1 d . U . . .
C4 C 0.4575(5) 0.3213(8) 0.6006(7) 0.050(2) Uani 1 1 d . U . . .
C15 C 0.1839(5) 0.7785(9) 0.2697(7) 0.060(3) Uani 1 1 d . U . . .
H15 H 0.139724 0.742844 0.242533 0.072 Uiso 1 1 calc R . . . .
C3 C 0.4818(5) 0.2550(8) 0.6804(7) 0.053(2) Uani 1 1 d . U . . .
C5 C 0.4372(4) 0.4907(8) 0.5427(6) 0.0467(19) Uani 1 1 d . U . . .
C10 C 0.3731(6) 0.7164(11) 0.3462(8) 0.073(4) Uani 1 1 d . U . . .
H10A H 0.363076 0.680824 0.294087 0.088 Uiso 1 1 calc R . . . .
H10B H 0.411919 0.767734 0.364973 0.088 Uiso 1 1 calc R . . . .
C8 C 0.4313(5) 0.6710(9) 0.4954(7) 0.057(2) Uani 1 1 d . U . . .
H8 H 0.440414 0.744283 0.508322 0.068 Uiso 1 1 calc R . . . .
C11 C 0.3068(5) 0.7760(10) 0.3251(7) 0.061(3) Uani 1 1 d . U . . .
C9 C 0.4544(5) 0.5987(8) 0.5609(7) 0.051(2) Uani 1 1 d . U . . .
H9 H 0.481984 0.622124 0.618488 0.061 Uiso 1 1 calc R . . . .
C13 C 0.2535(5) 0.9312(10) 0.3335(8) 0.067(3) Uani 1 1 d . U . . .
H13 H 0.256381 1.003994 0.347685 0.081 Uiso 1 1 calc R . . . .
C6 C 0.3992(6) 0.4636(9) 0.4552(7) 0.063(3) Uani 1 1 d . U . . .
H6 H 0.386729 0.391777 0.438744 0.075 Uiso 1 1 calc R . . . .
C7 C 0.3805(6) 0.5365(11) 0.3952(8) 0.070(3) Uani 1 1 d . U . . .
H7 H 0.355145 0.514442 0.337333 0.084 Uiso 1 1 calc R . . . .
C16 C 0.2425(6) 0.7270(11) 0.2813(8) 0.071(3) Uani 1 1 d . U . . .
H16 H 0.237637 0.657940 0.258808 0.085 Uiso 1 1 calc R . . . .
C12 C 0.3133(5) 0.8783(10) 0.3500(9) 0.071(3) Uani 1 1 d . U . . .
H12 H 0.357702 0.913304 0.378034 0.086 Uiso 1 1 calc R . . . .
C2 C 0.4818(8) 0.1453(9) 0.6787(10) 0.082(4) Uani 1 1 d . U . . .
H2 H 0.469288 0.108921 0.628245 0.098 Uiso 1 1 calc R . . . .
C1 C 0.500000 0.0897(14) 0.750000 0.099(7) Uani 1 2 d S TU P . .
H1 H 0.499999 0.014521 0.749999 0.119 Uiso 1 2 calc RS T P . .


_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 N1 2.373(8) 2_656 ?
Cd1 N1 2.373(8) . ?
Cd1 O3 2.277(6) 7_566 ?
Cd1 O3 2.277(6) 8_566 ?
Cd1 O2 2.584(7) 8_566 ?
Cd1 O2 2.584(7) 7_566 ?
Cd1 N2 2.258(10) . ?
Cd1 C17 2.762(8) 7_566 ?
Cd1 C17 2.762(8) 8_566 ?
N1 C4 1.291(12) . ?
N1 C5 1.403(13) . ?
O3 Cd1 2.277(6) 7_566 ?
O3 C17 1.230(12) . ?
O2 Cd1 2.584(7) 7_566 ?
O2 C17 1.248(12) . ?
N2 C3 1.310(11) 2_656 ?
N2 C3 1.310(11) . ?
O1 C4 1.252(12) . ?
C14 C17 1.542(11) . ?
C14 C15 1.335(15) . ?
C14 C13 1.383(15) . ?
C17 Cd1 2.762(8) 7_566 ?
N3 C10 1.452(14) . ?
N3 C8 1.361(14) . ?
N3 C7 1.323(16) . ?
C4 C3 1.535(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(14) . ?
C3 C2 1.387(15) . ?
C5 C9 1.407(14) . ?
C5 C6 1.415(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.536(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(14) . ?
C11 C16 1.363(17) . ?
C11 C12 1.356(18) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.395(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.333(17) . ?
C7 H7 0.9500 . ?
C16 H16 0.9500 . ?
C12 H12 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.366(16) . ?
C1 C2 1.366(16) 2_656 ?
C1 H1 0.9500 . ?

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
N1 Cd1 N1 141.3(4) 2_656 . ?
N1 Cd1 O2 88.7(2) . 7_566 ?
N1 Cd1 O2 88.0(2) . 8_566 ?
N1 Cd1 O2 88.0(2) 2_656 7_566 ?
N1 Cd1 O2 88.7(2) 2_656 8_566 ?
N1 Cd1 C17 95.9(2) . 8_566 ?
N1 Cd1 C17 98.2(2) . 7_566 ?
N1 Cd1 C17 95.9(2) 2_656 7_566 ?
N1 Cd1 C17 98.2(2) 2_656 8_566 ?
O3 Cd1 N1 102.9(3) 8_566 . ?
O3 Cd1 N1 105.5(2) 7_566 . ?
O3 Cd1 N1 102.9(3) 7_566 2_656 ?
O3 Cd1 N1 105.5(2) 8_566 2_656 ?
O3 Cd1 O3 84.5(4) 8_566 7_566 ?
O3 Cd1 O2 52.8(2) 7_566 7_566 ?
O3 Cd1 O2 137.2(3) 7_566 8_566 ?
O3 Cd1 O2 137.2(3) 8_566 7_566 ?
O3 Cd1 O2 52.8(2) 8_566 8_566 ?
O3 Cd1 C17 26.1(3) 7_566 7_566 ?
O3 Cd1 C17 26.1(3) 8_566 8_566 ?
O3 Cd1 C17 110.5(3) 7_566 8_566 ?
O3 Cd1 C17 110.5(3) 8_566 7_566 ?
O2 Cd1 O2 170.0(3) 7_566 8_566 ?
O2 Cd1 C17 26.7(3) 7_566 7_566 ?
O2 Cd1 C17 163.3(3) 7_566 8_566 ?
O2 Cd1 C17 26.7(3) 8_566 8_566 ?
O2 Cd1 C17 163.3(3) 8_566 7_566 ?
N2 Cd1 N1 70.65(19) . . ?
N2 Cd1 N1 70.64(19) . 2_656 ?
N2 Cd1 O3 137.75(18) . 8_566 ?
N2 Cd1 O3 137.75(18) . 7_566 ?
N2 Cd1 O2 84.99(17) . 7_566 ?
N2 Cd1 O2 84.99(17) . 8_566 ?
N2 Cd1 C17 111.7(2) . 7_566 ?
N2 Cd1 C17 111.7(2) . 8_566 ?
C17 Cd1 C17 136.6(5) 8_566 7_566 ?
C4 N1 Cd1 117.6(7) . . ?
C4 N1 C5 119.7(9) . . ?
C5 N1 Cd1 122.6(6) . . ?
C17 O3 Cd1 99.6(6) . 7_566 ?
C17 O2 Cd1 84.6(5) . 7_566 ?
C3 N2 Cd1 119.4(6) . . ?
C3 N2 Cd1 119.4(6) 2_656 . ?
C3 N2 C3 121.3(12) 2_656 . ?
C15 C14 C17 120.4(9) . . ?
C15 C14 C13 120.1(9) . . ?
C13 C14 C17 119.5(10) . . ?
O3 C17 Cd1 54.4(4) . 7_566 ?
O3 C17 O2 123.0(8) . . ?
O3 C17 C14 119.3(9) . . ?
O2 C17 Cd1 68.6(5) . 7_566 ?
O2 C17 C14 117.5(9) . . ?
C14 C17 Cd1 171.9(7) . 7_566 ?
C8 N3 C10 118.9(11) . . ?
C7 N3 C10 121.9(11) . . ?
C7 N3 C8 119.2(10) . . ?
N1 C4 C3 114.7(9) . . ?
O1 C4 N1 129.8(10) . . ?
O1 C4 C3 115.1(9) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(11) . . ?
C16 C15 H15 120.0 . . ?
N2 C3 C4 117.5(8) . . ?
N2 C3 C2 120.6(11) . . ?
C2 C3 C4 121.8(11) . . ?
N1 C5 C9 117.9(9) . . ?
N1 C5 C6 127.1(10) . . ?
C9 C5 C6 115.0(10) . . ?
N3 C10 H10A 109.3 . . ?
N3 C10 H10B 109.3 . . ?
N3 C10 C11 111.7(8) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
N3 C8 H8 119.7 . . ?
N3 C8 C9 120.6(11) . . ?
C9 C8 H8 119.7 . . ?
C16 C11 C10 120.5(12) . . ?
C12 C11 C10 118.7(11) . . ?
C12 C11 C16 120.9(9) . . ?
C5 C9 H9 119.7 . . ?
C8 C9 C5 120.6(10) . . ?
C8 C9 H9 119.7 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(11) . . ?
C12 C13 H13 119.9 . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(12) . . ?
C7 C6 H6 119.2 . . ?
N3 C7 C6 122.9(12) . . ?
N3 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
C15 C16 H16 120.1 . . ?
C11 C16 C15 119.8(12) . . ?
C11 C16 H16 120.1 . . ?
C11 C12 C13 118.7(11) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.7(13) . . ?
C1 C2 H2 120.2 . . ?
C2 C1 C2 118.2(16) . 2_656 ?
C2 C1 H1 120.9 . . ?
C2 C1 H1 120.9 2_656 . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 512 electrons were
found in a volume of 2196Å^3 in 1 void.
This is consistent with the presence of
12[H2O] per formula unit
which account for 480.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.414 -0.694 -0.450 2196.5 512.2 '6 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3julb
_database_code_depnum_ccdc_archive 'CCDC 1828072'
_audit_update_record             
;
2018-09-08 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_3julb               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01513 Ang.  
RESPONSE: Due to low diffracting power of crystal, some of the bond distances
 were not precisely obtained.
;
# end Validation Reply Form
_audit_creation_date             2018-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C66 H46 Zn2 N10 O12), 12[H2O]'
_chemical_formula_sum            'C33 H47 Zn N5 O18'
_chemical_formula_weight         867.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   18.5144(18)
_cell_length_b                   13.2579(13)
_cell_length_c                   18.8316(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.277(9)
_cell_angle_gamma                90
_cell_volume                     4459.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    114
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.32
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1294
_diffrn_reflns_av_unetI/netI     0.1190
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22833
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.989
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1831
_reflns_number_total             3924
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2016/4)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.1077
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2820
_refine_ls_wR_factor_ref         0.3225
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 -0.02331(11) 0.250000 0.0693(6) Uani 1 2 d S T P . .
O1 O 0.0590(4) -0.2063(5) 0.0884(4) 0.106(2) Uani 1 1 d . . . . .
O3 O 0.4213(3) 0.4258(5) 0.2000(3) 0.0859(18) Uani 1 1 d . . . . .
O4 O 0.3582(4) 0.5679(7) 0.1602(3) 0.106(2) Uani 1 1 d . . . . .
N1 N 0.0417(3) -0.0617(6) 0.1527(3) 0.0714(19) Uani 1 1 d . . . . .
N2 N 0.000000 -0.1717(11) 0.250000 0.091(3) Uani 1 2 d S T P . .
N4 N 0.1029(4) 0.1555(9) 0.0226(4) 0.081(2) Uani 1 1 d . . . . .
C1 C 0.0436(5) -0.1632(9) 0.1380(5) 0.083(3) Uani 1 1 d . . . . .
C2 C 0.0209(5) -0.2238(8) 0.1966(6) 0.090(3) Uani 1 1 d . . . . .
C3 C 0.0209(6) -0.3238(10) 0.1965(6) 0.121(4) Uani 1 1 d . . . . .
H3 H 0.035193 -0.358497 0.159442 0.145 Uiso 1 1 calc R . . . .
C4 C 0.000000 -0.3762(12) 0.250000 0.112(5) Uani 1 2 d S T P . .
H4 H 0.000001 -0.446363 0.250000 0.135 Uiso 1 2 calc RS T P . .
C8 C 0.0638(4) 0.0076(8) 0.1085(5) 0.070(2) Uani 1 1 d . . . . .
C9 C 0.1003(6) -0.0077(10) 0.0540(6) 0.106(4) Uani 1 1 d . . . . .
H9 H 0.111939 -0.073753 0.044420 0.127 Uiso 1 1 calc R . . . .
C10 C 0.1202(6) 0.0659(13) 0.0140(6) 0.098(4) Uani 1 1 d . . . . .
H10 H 0.146821 0.050276 -0.020087 0.118 Uiso 1 1 calc R . . . .
C11 C 0.0677(5) 0.1754(8) 0.0726(5) 0.090(3) Uani 1 1 d . . . . .
H11 H 0.054519 0.241959 0.078477 0.107 Uiso 1 1 calc R . . . .
C12 C 0.0496(5) 0.1051(9) 0.1157(5) 0.089(3) Uani 1 1 d . . . . .
H12 H 0.026389 0.124633 0.151752 0.106 Uiso 1 1 calc R . . . .
C13 C 0.1267(5) 0.2347(8) -0.0226(4) 0.103(3) Uani 1 1 d . . . . .
H13A H 0.142029 0.202871 -0.062630 0.123 Uiso 1 1 calc R . . . .
H13B H 0.084434 0.278285 -0.043863 0.123 Uiso 1 1 calc R . . . .
C14 C 0.1892(5) 0.2963(9) 0.0214(4) 0.083(3) Uani 1 1 d . . . . .
C15 C 0.2579(6) 0.2616(8) 0.0452(5) 0.101(3) Uani 1 1 d . . . . .
H15 H 0.267775 0.197556 0.030030 0.121 Uiso 1 1 calc R . . . .
C16 C 0.3189(5) 0.3161(9) 0.0932(4) 0.088(3) Uani 1 1 d . . . . .
H16 H 0.366024 0.287211 0.110930 0.105 Uiso 1 1 calc R . . . .
C17 C 0.3044(5) 0.4106(8) 0.1111(4) 0.080(3) Uani 1 1 d . . . . .
C18 C 0.2337(5) 0.4553(9) 0.0852(5) 0.107(3) Uani 1 1 d . . . . .
H18 H 0.223568 0.521362 0.096164 0.129 Uiso 1 1 calc R . . . .
C19 C 0.1776(5) 0.3893(9) 0.0396(5) 0.096(3) Uani 1 1 d . . . . .
H19 H 0.129512 0.415058 0.021765 0.115 Uiso 1 1 calc R . . . .
C20 C 0.3658(5) 0.4726(9) 0.1610(5) 0.082(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.990(5) 7 ?
Zn1 O3 1.990(5) 8_455 ?
Zn1 N1 2.226(7) . ?
Zn1 N1 2.226(7) 2 ?
Zn1 N2 1.967(14) . ?
O1 C1 1.192(10) . ?
O3 Zn1 1.989(5) 7 ?
O3 C20 1.258(10) . ?
O4 C20 1.272(11) . ?
N1 C1 1.376(12) . ?
N1 C8 1.374(11) . ?
N2 C2 1.357(11) 2 ?
N2 C2 1.357(11) . ?
N4 C10 1.253(13) . ?
N4 C11 1.306(11) . ?
N4 C13 1.488(11) . ?
C1 C2 1.512(13) . ?
C2 C3 1.326(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(11) . ?
C4 C3 1.361(12) 2 ?
C4 H4 0.9300 . ?
C8 C9 1.385(13) . ?
C8 C12 1.333(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.341(14) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.336(11) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.479(11) . ?
C14 C15 1.315(12) . ?
C14 C19 1.312(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.441(11) . ?
C16 H16 0.9300 . ?
C16 C17 1.343(12) . ?
C17 C18 1.403(12) . ?
C17 C20 1.512(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.454(13) . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O3 98.9(4) 7 8_455 ?
O3 Zn1 N1 97.4(2) 8_455 . ?
O3 Zn1 N1 97.4(2) 7 2 ?
O3 Zn1 N1 99.7(2) 7 . ?
O3 Zn1 N1 99.7(2) 8_455 2 ?
N1 Zn1 N1 153.5(5) . 2 ?
N2 Zn1 O3 130.54(18) . 8_455 ?
N2 Zn1 O3 130.54(18) . 7 ?
N2 Zn1 N1 76.8(2) . 2 ?
N2 Zn1 N1 76.8(2) . . ?
C20 O3 Zn1 109.8(6) . 7 ?
C1 N1 Zn1 115.0(6) . . ?
C1 N1 C8 120.3(8) . . ?
C8 N1 Zn1 124.7(6) . . ?
C2 N2 Zn1 120.6(7) . . ?
C2 N2 Zn1 120.6(7) 2 . ?
C2 N2 C2 118.8(14) 2 . ?
C10 N4 C11 118.5(10) . . ?
C10 N4 C13 118.2(10) . . ?
C11 N4 C13 123.3(10) . . ?
O1 C1 N1 130.6(10) . . ?
O1 C1 C2 119.2(11) . . ?
N1 C1 C2 110.2(9) . . ?
N2 C2 C1 117.3(10) . . ?
C3 C2 N2 120.7(12) . . ?
C3 C2 C1 122.0(11) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(14) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C3 118.7(16) . 2 ?
C3 C4 H4 120.7 . . ?
C3 C4 H4 120.7 2 . ?
N1 C8 C9 129.3(10) . . ?
C12 C8 N1 119.2(9) . . ?
C12 C8 C9 111.5(10) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 C8 124.7(11) . . ?
C10 C9 H9 117.7 . . ?
N4 C10 C9 120.1(11) . . ?
N4 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N4 C11 H11 118.3 . . ?
N4 C11 C12 123.4(10) . . ?
C12 C11 H11 118.3 . . ?
C8 C12 H12 119.1 . . ?
C11 C12 C8 121.7(10) . . ?
C11 C12 H12 119.1 . . ?
N4 C13 H13A 109.2 . . ?
N4 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 N4 112.0(7) . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C15 C14 C13 122.8(11) . . ?
C19 C14 C13 120.5(9) . . ?
C19 C14 C15 116.7(9) . . ?
C14 C15 H15 117.7 . . ?
C14 C15 C16 124.6(10) . . ?
C16 C15 H15 117.7 . . ?
C15 C16 H16 121.7 . . ?
C17 C16 C15 116.7(9) . . ?
C17 C16 H16 121.7 . . ?
C16 C17 C18 122.5(9) . . ?
C16 C17 C20 119.7(9) . . ?
C18 C17 C20 117.8(10) . . ?
C17 C18 H18 123.0 . . ?
C17 C18 C19 114.0(10) . . ?
C19 C18 H18 123.0 . . ?
C14 C19 C18 125.5(9) . . ?
C14 C19 H19 117.3 . . ?
C18 C19 H19 117.3 . . ?
O3 C20 O4 124.6(9) . . ?
O3 C20 C17 117.3(10) . . ?
O4 C20 C17 118.0(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C20 O4 -6.9(10) 7 . . . ?
Zn1 O3 C20 C17 172.3(5) 7 . . . ?
Zn1 N1 C1 O1 175.5(8) . . . . ?
Zn1 N1 C1 C2 -3.7(7) . . . . ?
Zn1 N1 C8 C9 169.5(7) . . . . ?
Zn1 N1 C8 C12 -10.8(10) . . . . ?
Zn1 N2 C2 C1 -0.1(7) . . . . ?
Zn1 N2 C2 C3 -179.9(6) . . . . ?
O1 C1 C2 N2 -176.6(7) . . . . ?
O1 C1 C2 C3 3.2(12) . . . . ?
N1 C1 C2 N2 2.7(8) . . . . ?
N1 C1 C2 C3 -177.5(8) . . . . ?
N1 C8 C9 C10 -179.4(9) . . . . ?
N1 C8 C12 C11 -177.9(8) . . . . ?
N2 C2 C3 C4 -0.2(12) . . . . ?
N4 C11 C12 C8 -2.8(14) . . . . ?
N4 C13 C14 C15 72.1(12) . . . . ?
N4 C13 C14 C19 -106.7(11) . . . . ?
C1 N1 C8 C9 -11.1(12) . . . . ?
C1 N1 C8 C12 168.6(7) . . . . ?
C1 C2 C3 C4 -179.9(6) . . . . ?
C2 N2 C2 C1 179.9(7) 2 . . . ?
C2 N2 C2 C3 0.1(6) 2 . . . ?
C2 C3 C4 C3 0.1(6) . . . 2 ?
C8 N1 C1 O1 -4.0(12) . . . . ?
C8 N1 C1 C2 176.8(6) . . . . ?
C8 C9 C10 N4 -3.1(16) . . . . ?
C9 C8 C12 C11 1.8(13) . . . . ?
C10 N4 C11 C12 0.6(13) . . . . ?
C10 N4 C13 C14 -106.4(10) . . . . ?
C11 N4 C10 C9 2.2(13) . . . . ?
C11 N4 C13 C14 70.8(11) . . . . ?
C12 C8 C9 C10 1.0(13) . . . . ?
C13 N4 C10 C9 179.5(8) . . . . ?
C13 N4 C11 C12 -176.6(8) . . . . ?
C13 C14 C15 C16 -174.6(8) . . . . ?
C13 C14 C19 C18 177.1(8) . . . . ?
C14 C15 C16 C17 -3.6(13) . . . . ?
C15 C14 C19 C18 -1.8(15) . . . . ?
C15 C16 C17 C18 0.2(13) . . . . ?
C15 C16 C17 C20 -179.7(7) . . . . ?
C16 C17 C18 C19 1.9(13) . . . . ?
C16 C17 C20 O3 -19.3(11) . . . . ?
C16 C17 C20 O4 160.0(8) . . . . ?
C17 C18 C19 C14 -1.2(14) . . . . ?
C18 C17 C20 O3 160.8(8) . . . . ?
C18 C17 C20 O4 -20.0(12) . . . . ?
C19 C14 C15 C16 4.3(14) . . . . ?
C20 C17 C18 C19 -178.2(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 396 electrons were
found in a volume of 2146Å^3 in 1 void.
This is consistent with the presence of
12[H2O] per formula unit
which account for 480.0 electrons.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.693 -0.810 -0.232 2146.0 395.9 '6 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_23juld_0m
_database_code_depnum_ccdc_archive 'CCDC 1863806'
_audit_update_record             
;
2018-09-08 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_23juld_0m           
;
PROBLEM: Short Inter D-H..H-D       H1WB     ..H2WA             1.10 Ang.  
RESPONSE: Due to disordered lattice water molecules.
;
_vrf_PLAT241_23juld_0m           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O6 Check 
RESPONSE: Low diffraction power of the crystal leads to high
 thermal vibration in the atoms.
;
_vrf_PLAT306_23juld_0m           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4W Check 
RESPONSE: Low diffraction power and large number of atoms in unit cell, 
does not allow hydrogen atoms to be added.
;
_vrf_PLAT369_23juld_0m           
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C50      - C53      .       1.60 Ang.  
RESPONSE: Low diffraction power and large number of atoms in unit cell 
leads to low precision in some of the bond distances.
;
_vrf_PLAT430_23juld_0m           
;
PROBLEM: Short Inter D...A Contact  O2       ..O5W              2.71 Ang.  
RESPONSE: Due to disordered lattice water molecules.
;
# end Validation Reply Form
_audit_creation_date             2018-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C99 H69 Cd3 N15 O18, 20(H2O)'
_chemical_formula_sum            'C99 H109 Cd3 N15 O38'
_chemical_formula_weight         2454.22
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.3557(9)
_cell_length_b                   24.1536(15)
_cell_length_c                   33.691(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11682.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            186953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.046
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                25681
_reflns_number_total             28995
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2016/4)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         28995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0930P)²+4.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1554
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.89(2)
 0.11(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C92(H92A,H92B), C26(H26A,H26B), C13(H13A,H13B), C79(H79A,
 H79B), C46(H46A,H46B)
3.c Aromatic/amide H refined with riding coordinates:
 C97(H97), C95(H95), C94(H94), C29(H29), C22(H22), C65(H65), C18(H18),
 C84(H84), C19(H19), C98(H98), C58(H58), C28(H28), C64(H64), C32(H32), C81(H81),
  C42(H42), C90(H90), C38(H38), C78(H78), C23(H23), C85(H85), C15(H15),
 C51(H51), C61(H61), C77(H77), C62(H62), C49(H49), C31(H31), C24(H24), C57(H57),
  C37(H37), C82(H82), C16(H16), C3(H3), C55(H55), C48(H48), C56(H56), C44(H44),
 C4(H4), C36(H36), C5(H5), C43(H43), C45(H45), C9(H9), C91(H91), C25(H25),
 C88(H88), C52(H52), C89(H89), C71(H71), C12(H12), C69(H69), C70(H70), C11(H11),
  C75(H75), C10(H10), C76(H76)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.79818(3) 0.68859(2) 0.41321(2) 0.02646(11) Uani 1 1 d . . . . .
Cd2 Cd 0.16263(3) 0.89134(2) 0.26064(2) 0.02719(11) Uani 1 1 d . . . . .
Cd3 Cd 0.87586(3) 0.29700(2) 0.58155(2) 0.02990(12) Uani 1 1 d . . . . .
O11 O 0.7427(3) 0.2952(2) 0.62186(15) 0.0328(11) Uani 1 1 d . . . . .
O4 O 0.7159(4) 0.6292(2) 0.45414(16) 0.0379(12) Uani 1 1 d . . . . .
O10 O 0.2081(4) 0.8164(2) 0.29804(16) 0.0386(12) Uani 1 1 d . . . . .
O3 O 0.8637(4) 0.6364(2) 0.46945(15) 0.0366(12) Uani 1 1 d . . . . .
N15 N 0.8180(4) 0.4680(3) 0.63782(17) 0.0301(13) Uani 1 1 d . . . . .
O8 O 0.3986(5) 0.9853(3) 0.2092(2) 0.0553(17) Uani 1 1 d . . . . .
N10 N -0.0977(4) 0.8117(3) 0.31594(17) 0.0339(13) Uani 1 1 d . . . . .
C59 C -0.0967(6) 0.7551(4) 0.3022(2) 0.0416(18) Uani 1 1 d . . . . .
H59A H -0.129986 0.732017 0.321020 0.050 Uiso 1 1 calc R . . . .
H59B H -0.032840 0.742108 0.300939 0.050 Uiso 1 1 calc R . . . .
O2 O 1.0743(5) 0.6656(3) 0.3565(2) 0.068(2) Uani 1 1 d . . . . .
N14 N 0.6315(5) 0.2076(3) 0.52468(18) 0.0407(15) Uani 1 1 d . . . . .
C60 C -0.1418(5) 0.7495(3) 0.2611(2) 0.0347(15) Uani 1 1 d . . . . .
O9 O 0.2474(4) 0.8919(2) 0.32838(17) 0.0412(13) Uani 1 1 d . . . . .
N4 N 0.8165(6) 0.5164(3) 0.35877(19) 0.0448(18) Uani 1 1 d . . . . .
N1 N 0.7603(4) 0.7685(3) 0.44962(18) 0.0307(13) Uani 1 1 d . . . . .
N5 N 0.5155(4) 0.7462(3) 0.46715(17) 0.0286(12) Uani 1 1 d . . . . .
C30 C 0.2977(5) 0.8083(3) 0.35699(18) 0.0262(13) Uani 1 1 d . . . . .
C97 C 0.8471(5) 0.5598(3) 0.5318(2) 0.0312(15) Uani 1 1 d . . . . .
H97 H 0.906133 0.565547 0.521249 0.037 Uiso 1 1 calc R . . . .
N9 N 0.3930(4) 0.7759(3) 0.2115(2) 0.0400(16) Uani 1 1 d . . . . .
C27 C 0.3905(4) 0.7489(3) 0.4154(2) 0.0288(14) Uani 1 1 d . . . . .
C95 C 0.6812(5) 0.5710(3) 0.5284(2) 0.0278(14) Uani 1 1 d . . . . .
H95 H 0.628499 0.584501 0.515528 0.033 Uiso 1 1 calc R . . . .
C94 C 0.6709(5) 0.5404(3) 0.5631(2) 0.0305(14) Uani 1 1 d . . . . .
H94 H 0.611718 0.533206 0.573046 0.037 Uiso 1 1 calc R . . . .
N6 N 0.0409(4) 0.9336(3) 0.29568(19) 0.0325(13) Uani 1 1 d . . . . .
C29 C 0.3220(6) 0.8333(3) 0.3918(2) 0.0380(17) Uani 1 1 d . . . . .
H29 H 0.308684 0.870621 0.395762 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2467(5) 0.8425(3) 0.32537(18) 0.0240(13) Uani 1 1 d . . . . .
O15 O 0.7740(5) 0.3616(3) 0.54611(19) 0.0538(16) Uani 1 1 d . . . . .
O1 O 0.8144(4) 0.8549(3) 0.4697(2) 0.0589(18) Uani 1 1 d . . . . .
C22 C 0.6510(5) 0.8080(4) 0.5007(2) 0.0367(16) Uani 1 1 d . . . . .
H22 H 0.696459 0.829927 0.512551 0.044 Uiso 1 1 calc R . . . .
C65 C -0.0935(5) 0.7332(3) 0.2283(2) 0.0316(15) Uani 1 1 d . . . . .
H65 H -0.030266 0.725558 0.230733 0.038 Uiso 1 1 calc R . . . .
C18 C 0.7338(7) 0.4352(3) 0.4829(3) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.698881 0.440537 0.505810 0.053 Uiso 1 1 calc R . . . .
C93 C 0.7476(4) 0.5208(3) 0.5824(2) 0.0264(13) Uani 1 1 d . . . . .
C14 C 0.7604(6) 0.4572(3) 0.4150(3) 0.0421(19) Uani 1 1 d . . . . .
N2 N 0.9203(4) 0.7499(3) 0.41155(19) 0.0309(12) Uani 1 1 d . . . . .
C53 C 0.6693(7) 0.6859(5) 0.3529(2) 0.049(2) Uani 1 1 d . . . . .
C21 C 0.6747(5) 0.7755(3) 0.4682(2) 0.0299(14) Uani 1 1 d . . . . .
C84 C 0.0747(6) 0.7678(5) 0.1392(3) 0.052(2) Uani 1 1 d . . . . .
H84 H 0.118189 0.746283 0.152653 0.062 Uiso 1 1 calc R . . . .
O5 O 0.7091(5) 0.7233(4) 0.3624(2) 0.068(2) Uani 1 1 d . . . . .
C19 C 0.7120(6) 0.4649(4) 0.4477(2) 0.0414(19) Uani 1 1 d . . . . .
H19 H 0.662985 0.490078 0.447839 0.050 Uiso 1 1 calc R . . . .
C98 C 0.8380(5) 0.5285(3) 0.5675(2) 0.0320(15) Uani 1 1 d . . . . .
H98 H 0.889730 0.513711 0.580283 0.038 Uiso 1 1 calc R . . . .
N7 N 0.1860(4) 0.9848(2) 0.26039(18) 0.0319(13) Uani 1 1 d . . . . .
O7 O -0.0202(5) 1.0201(3) 0.3124(2) 0.066(2) Uani 1 1 d . . . . .
C96 C 0.7700(5) 0.5820(3) 0.5123(2) 0.0266(13) Uani 1 1 d . . . . .
C47 C 0.4513(5) 0.7117(3) 0.2638(2) 0.0347(16) Uani 1 1 d . . . . .
C92 C 0.7335(5) 0.4901(3) 0.6207(2) 0.0322(15) Uani 1 1 d . . . . .
H92A H 0.704780 0.514834 0.639811 0.039 Uiso 1 1 calc R . . . .
H92B H 0.690538 0.459741 0.616091 0.039 Uiso 1 1 calc R . . . .
C20 C 0.8318(6) 0.3644(3) 0.5183(2) 0.0370(17) Uani 1 1 d . . . . .
O13 O 1.1255(5) 0.3621(3) 0.6432(3) 0.071(2) Uani 1 1 d . . . . .
C26 C 0.4397(5) 0.7150(3) 0.4474(2) 0.0305(15) Uani 1 1 d . . . . .
H26A H 0.394426 0.703723 0.467214 0.037 Uiso 1 1 calc R . . . .
H26B H 0.465342 0.681830 0.435496 0.037 Uiso 1 1 calc R . . . .
C99 C 0.7833(5) 0.6192(3) 0.4767(2) 0.0284(14) Uani 1 1 d . . . . .
N3 N 0.9230(5) 0.6497(3) 0.37680(18) 0.0348(14) Uani 1 1 d . . . . .
C58 C -0.0332(5) 0.8481(3) 0.3016(2) 0.0316(15) Uani 1 1 d . . . . .
H58 H 0.010549 0.835037 0.283539 0.038 Uiso 1 1 calc R . . . .
C66 C 0.7784(5) 0.2674(3) 0.6486(2) 0.0291(14) Uani 1 1 d . . . . .
N11 N 0.9763(4) 0.3558(3) 0.61874(19) 0.0332(13) Uani 1 1 d . . . . .
O12 O 0.8587(4) 0.2467(3) 0.6453(2) 0.0581(19) Uani 1 1 d . . . . .
C28 C 0.3664(5) 0.8032(3) 0.4211(2) 0.0392(17) Uani 1 1 d . . . . .
H28 H 0.380167 0.820123 0.445192 0.047 Uiso 1 1 calc R . . . .
C17 C 0.8073(6) 0.3982(3) 0.4828(2) 0.0381(17) Uani 1 1 d . . . . .
O18 O 0.0656(6) 0.8858(4) 0.20445(19) 0.077(3) Uani 1 1 d . . . . .
C64 C 0.6358(5) 0.2726(3) 0.6912(2) 0.0295(14) Uani 1 1 d . . . . .
H64 H 0.601147 0.284572 0.669533 0.035 Uiso 1 1 calc R . . . .
C32 C 0.3655(6) 0.7235(3) 0.3806(2) 0.0355(16) Uani 1 1 d . . . . .
H32 H 0.381415 0.686756 0.376090 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3279(6) 0.9657(3) 0.2230(2) 0.0360(16) Uani 1 1 d . . . . .
C81 C -0.0523(7) 0.8273(4) 0.0988(3) 0.048(2) Uani 1 1 d . . . . .
H81 H -0.095109 0.848664 0.084838 0.058 Uiso 1 1 calc R . . . .
C42 C 0.4272(6) 0.8787(3) 0.1815(3) 0.0414(19) Uani 1 1 d . . . . .
H42 H 0.440472 0.913989 0.171886 0.050 Uiso 1 1 calc R . . . .
N8 N 0.3025(4) 0.9135(3) 0.22433(18) 0.0342(13) Uani 1 1 d . . . . .
C90 C 0.8600(6) 0.4962(4) 0.6682(3) 0.045(2) Uani 1 1 d . . . . .
H90 H 0.833036 0.528652 0.677581 0.053 Uiso 1 1 calc R . . . .
C38 C 0.2733(7) 1.0659(4) 0.2409(3) 0.052(2) Uani 1 1 d . . . . .
H38 H 0.325081 1.081942 0.228864 0.063 Uiso 1 1 calc R . . . .
O14 O 0.9707(5) 0.1417(3) 0.5225(3) 0.084(3) Uani 1 1 d . . . . .
C80 C -0.0217(5) 0.7826(3) 0.0818(2) 0.0358(16) Uani 1 1 d . . . . .
C83 C 0.0438(6) 0.8178(4) 0.1551(2) 0.043(2) Uani 1 1 d . . . . .
N12 N 1.0227(4) 0.2613(3) 0.5820(2) 0.0348(14) Uani 1 1 d . . . . .
C7 C 1.0017(6) 0.6794(4) 0.3730(2) 0.0409(18) Uani 1 1 d . . . . .
C78 C 0.7133(6) 0.2210(3) 0.5394(2) 0.0372(17) Uani 1 1 d . . . . .
H78 H 0.716049 0.247846 0.559143 0.045 Uiso 1 1 calc R . . . .
O17 O 0.1312(5) 0.8081(4) 0.21548(19) 0.069(2) Uani 1 1 d . . . . .
C23 C 0.5654(6) 0.8084(3) 0.5154(2) 0.0408(18) Uani 1 1 d . . . . .
H23 H 0.553071 0.829493 0.537834 0.049 Uiso 1 1 calc R . . . .
C85 C 0.0401(6) 0.7510(4) 0.1036(3) 0.045(2) Uani 1 1 d . . . . .
H85 H 0.058745 0.716909 0.093516 0.054 Uiso 1 1 calc R . . . .
C15 C 0.8368(8) 0.4205(4) 0.4153(3) 0.059(2) Uani 1 1 d . . . . .
H15 H 0.872636 0.416371 0.392548 0.071 Uiso 1 1 calc R . . . .
N13 N 0.8763(5) 0.2149(3) 0.5449(2) 0.0389(15) Uani 1 1 d . . . . .
C63 C 0.7290(5) 0.2604(3) 0.6869(2) 0.0346(16) Uani 1 1 d . . . . .
C51 C 0.5601(8) 0.7456(4) 0.3119(3) 0.056(3) Uani 1 1 d . . . . .
H51 H 0.587830 0.775419 0.324808 0.067 Uiso 1 1 calc R . . . .
C61 C 0.7332(7) 0.2438(7) 0.7596(3) 0.087(5) Uani 1 1 d . . . . .
H61 H 0.767682 0.238594 0.782718 0.104 Uiso 1 1 calc R . . . .
O16 O 0.9103(5) 0.3417(3) 0.5187(2) 0.065(2) Uani 1 1 d . . . . .
C2 C 0.9149(5) 0.7982(3) 0.4300(2) 0.0328(15) Uani 1 1 d . . . . .
C13 C 0.7345(7) 0.4874(3) 0.3761(3) 0.045(2) Uani 1 1 d . . . . .
H13A H 0.710737 0.460689 0.357132 0.054 Uiso 1 1 calc R . . . .
H13B H 0.685626 0.514060 0.381446 0.054 Uiso 1 1 calc R . . . .
C77 C 0.6220(8) 0.1695(4) 0.4953(3) 0.056(2) Uani 1 1 d . . . . .
H77 H 0.563677 0.159532 0.485569 0.067 Uiso 1 1 calc R . . . .
C1 C 0.8235(6) 0.8100(3) 0.4521(2) 0.0375(17) Uani 1 1 d . . . . .
C62 C 0.7784(7) 0.2448(7) 0.7210(3) 0.105(6) Uani 1 1 d . . . . .
H62 H 0.840864 0.235003 0.718867 0.125 Uiso 1 1 calc R . . . .
C49 C 0.5365(6) 0.6498(4) 0.3043(3) 0.0432(19) Uani 1 1 d . . . . .
H49 H 0.547762 0.613899 0.313087 0.052 Uiso 1 1 calc R . . . .
C31 C 0.3154(6) 0.7535(3) 0.3517(2) 0.0376(17) Uani 1 1 d . . . . .
H31 H 0.294341 0.735732 0.328886 0.045 Uiso 1 1 calc R . . . .
C24 C 0.4955(6) 0.7793(3) 0.4988(2) 0.0394(18) Uani 1 1 d . . . . .
H24 H 0.435152 0.781715 0.508671 0.047 Uiso 1 1 calc R . . . .
O6 O 0.6744(6) 0.6360(5) 0.3654(3) 0.115(4) Uani 1 1 d . . . . .
C57 C -0.1640(6) 0.8301(4) 0.3420(2) 0.0432(19) Uani 1 1 d . . . . .
H57 H -0.210801 0.806205 0.350444 0.052 Uiso 1 1 calc R . . . .
C37 C 0.2074(9) 1.0980(4) 0.2586(3) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.213271 1.136318 0.257288 0.078 Uiso 1 1 calc R . . . .
C39 C 0.2611(6) 1.0055(3) 0.2411(3) 0.0413(18) Uani 1 1 d . . . . .
C79 C -0.0479(6) 0.7637(4) 0.0406(2) 0.0421(19) Uani 1 1 d . . . . .
H79A H 0.004229 0.770141 0.022903 0.050 Uiso 1 1 calc R . . . .
H79B H -0.059735 0.724131 0.041150 0.050 Uiso 1 1 calc R . . . .
C82 C -0.0262(7) 0.8456(4) 0.1362(2) 0.048(2) Uani 1 1 d . . . . .
H82 H -0.055292 0.875766 0.147977 0.058 Uiso 1 1 calc R . . . .
C50 C 0.5865(6) 0.6942(5) 0.3218(2) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.8586(7) 0.3916(4) 0.4480(3) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.908300 0.366883 0.447395 0.077 Uiso 1 1 calc R . . . .
C3 C 0.9879(6) 0.8343(4) 0.4294(3) 0.0440(19) Uani 1 1 d . . . . .
H3 H 0.984051 0.867616 0.443179 0.053 Uiso 1 1 calc R . . . .
C54 C -0.0288(5) 0.9039(3) 0.3125(2) 0.0344(16) Uani 1 1 d . . . . .
C55 C -0.0961(6) 0.9221(3) 0.3403(2) 0.0381(17) Uani 1 1 d . . . . .
H55 H -0.097289 0.958945 0.348395 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4712(6) 0.6584(4) 0.2744(3) 0.0436(19) Uani 1 1 d . . . . .
H48 H 0.441932 0.628678 0.262040 0.052 Uiso 1 1 calc R . . . .
C56 C -0.1616(6) 0.8840(5) 0.3557(3) 0.054(2) Uani 1 1 d . . . . .
H56 H -0.203293 0.895302 0.375221 0.065 Uiso 1 1 calc R . . . .
C8 C 0.9143(6) 0.5964(3) 0.3606(2) 0.0393(18) Uani 1 1 d . . . . .
C41 C 0.3570(5) 0.8716(3) 0.2087(2) 0.0332(16) Uani 1 1 d . . . . .
C44 C 0.4605(6) 0.7820(4) 0.1844(3) 0.048(2) Uani 1 1 d . . . . .
H44 H 0.495131 0.751364 0.176540 0.058 Uiso 1 1 calc R . . . .
C4 C 1.0673(6) 0.8213(4) 0.4084(3) 0.057(3) Uani 1 1 d . . . . .
H4 H 1.115579 0.846762 0.405999 0.068 Uiso 1 1 calc R . . . .
C36 C 0.1339(7) 1.0762(4) 0.2781(3) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.092016 1.098993 0.291357 0.065 Uiso 1 1 calc R . . . .
C5 C 1.0735(7) 0.7699(4) 0.3909(3) 0.055(2) Uani 1 1 d . . . . .
H5 H 1.127966 0.759308 0.378021 0.066 Uiso 1 1 calc R . . . .
C35 C 0.1215(6) 1.0181(3) 0.2780(2) 0.0381(17) Uani 1 1 d . . . . .
C86 C 0.0830(7) 0.8377(4) 0.1948(3) 0.050(2) Uani 1 1 d . . . . .
C43 C 0.4795(6) 0.8329(4) 0.1679(3) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.525186 0.837035 0.148548 0.057 Uiso 1 1 calc R . . . .
C87 C 0.9424(5) 0.4011(3) 0.6367(2) 0.0334(16) Uani 1 1 d . . . . .
C45 C 0.3437(5) 0.8189(3) 0.2228(2) 0.0319(15) Uani 1 1 d . . . . .
H45 H 0.296838 0.813225 0.241409 0.038 Uiso 1 1 calc R . . . .
C9 C 0.9733(7) 0.5707(5) 0.3330(2) 0.053(2) Uani 1 1 d . . . . .
H9 H 1.026610 0.588304 0.323738 0.063 Uiso 1 1 calc R . . . .
C91 C 0.8563(5) 0.4224(3) 0.6239(2) 0.0329(16) Uani 1 1 d . . . . .
H91 H 0.824352 0.403093 0.604268 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6022(5) 0.7442(3) 0.4525(2) 0.0304(15) Uani 1 1 d . . . . .
H25 H 0.614332 0.721129 0.431022 0.036 Uiso 1 1 calc R . . . .
C88 C 0.9840(6) 0.4303(4) 0.6694(3) 0.0420(19) Uani 1 1 d . . . . .
H88 H 1.039836 0.417676 0.680092 0.050 Uiso 1 1 calc R . . . .
C46 C 0.3796(5) 0.7221(4) 0.2310(3) 0.046(2) Uani 1 1 d . . . . .
H46A H 0.384194 0.692936 0.211315 0.055 Uiso 1 1 calc R . . . .
H46B H 0.317515 0.720740 0.242325 0.055 Uiso 1 1 calc R . . . .
C52 C 0.4939(6) 0.7559(4) 0.2837(3) 0.046(2) Uani 1 1 d . . . . .
H52 H 0.477222 0.792154 0.277701 0.056 Uiso 1 1 calc R . . . .
C74 C 0.7976(6) 0.1961(3) 0.5265(2) 0.0412(18) Uani 1 1 d . . . . .
C89 C 0.9417(7) 0.4774(4) 0.6852(3) 0.049(2) Uani 1 1 d . . . . .
H89 H 0.967853 0.495683 0.706812 0.059 Uiso 1 1 calc R . . . .
C71 C 1.1318(8) 0.1896(5) 0.5635(4) 0.077(4) Uani 1 1 d . . . . .
H71 H 1.143989 0.156274 0.550679 0.093 Uiso 1 1 calc R . . . .
C12 C 0.8377(6) 0.5661(3) 0.3735(2) 0.0368(16) Uani 1 1 d . . . . .
H12 H 0.799789 0.581121 0.393141 0.044 Uiso 1 1 calc R . . . .
C34 C 0.0408(6) 0.9910(3) 0.2987(3) 0.0413(18) Uani 1 1 d . . . . .
C72 C 1.0365(6) 0.2141(4) 0.5629(3) 0.053(2) Uani 1 1 d . . . . .
C73 C 0.9560(7) 0.1890(4) 0.5401(3) 0.053(2) Uani 1 1 d . . . . .
C6 C 1.0001(5) 0.7350(4) 0.3926(3) 0.0396(18) Uani 1 1 d . . . . .
C67 C 1.0631(6) 0.3386(4) 0.6232(3) 0.045(2) Uani 1 1 d . . . . .
C69 C 1.1812(6) 0.2652(4) 0.6028(4) 0.073(4) Uani 1 1 d . . . . .
H69 H 1.228483 0.283448 0.616452 0.087 Uiso 1 1 calc R . . . .
C68 C 1.0887(5) 0.2868(3) 0.6020(3) 0.0423(19) Uani 1 1 d . . . . .
C70 C 1.1985(7) 0.2161(5) 0.5827(5) 0.085(4) Uani 1 1 d . . . . .
H70 H 1.258475 0.201546 0.582637 0.102 Uiso 1 1 calc R . . . .
C11 C 0.8708(8) 0.4911(4) 0.3335(2) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.857096 0.455631 0.324473 0.064 Uiso 1 1 calc R . . . .
C75 C 0.7887(7) 0.1571(4) 0.4951(3) 0.054(2) Uani 1 1 d . . . . .
H75 H 0.841402 0.139579 0.485143 0.065 Uiso 1 1 calc R . . . .
C10 C 0.9498(8) 0.5191(4) 0.3204(3) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.988465 0.501645 0.302149 0.069 Uiso 1 1 calc R . . . .
C76 C 0.7051(8) 0.1455(5) 0.4800(3) 0.065(3) Uani 1 1 d . . . . .
H76 H 0.700983 0.120920 0.458781 0.078 Uiso 1 1 calc R . . . .
O1W O 0.9446(5) 0.1227(3) 0.3407(2) 0.0553(17) Uani 1 1 d . . . . .
H1WA H 0.969181 0.105341 0.321443 0.083 Uiso 1 1 d G . . . .
H1WB H 0.987009 0.123695 0.358344 0.083 Uiso 1 1 d G . . . .
O2W O 0.6028(4) 0.3738(3) 0.6147(2) 0.0539(17) Uani 1 1 d . . . . .
H2WA H 0.558519 0.381259 0.630588 0.081 Uiso 1 1 d G . . . .
H2WB H 0.634624 0.349292 0.626761 0.081 Uiso 1 1 d G . . . .
O3W O 0.7879(7) 0.1052(6) 0.3899(3) 0.103(3) Uani 1 1 d . . . . .
H3WA H 0.749230 0.091540 0.373518 0.155 Uiso 1 1 d G . . . .
H3WB H 0.840869 0.099727 0.379286 0.155 Uiso 1 1 d G . . . .
O4W O 0.7760(7) 0.9945(5) 0.4083(3) 0.105(3) Uani 1 1 d . . . . .
O5W O 0.1220(9) 0.7149(4) 0.2871(4) 0.122(4) Uani 1 1 d . . . . .
O6W O 0.5382(7) 0.5919(4) 0.4319(4) 0.111(4) Uani 1 1 d . . . . .
O7W O -0.4134(9) 0.9214(14) 0.3968(4) 0.305(18) Uani 1 1 d . . . . .
O9W O 0.5322(10) 0.4111(7) 0.5432(3) 0.151(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.313(5) . ?
Cd1 O3 2.462(5) . ?
Cd1 N1 2.350(6) . ?
Cd1 N2 2.296(6) . ?
Cd1 C53 2.748(9) . ?
Cd1 O5 2.295(7) . ?
Cd1 C99 2.726(7) . ?
Cd1 N3 2.366(7) . ?
Cd2 O10 2.300(5) . ?
Cd2 O9 2.587(5) . ?
Cd2 N6 2.343(6) . ?
Cd2 C33 2.757(6) . ?
Cd2 N7 2.283(6) . ?
Cd2 O18 2.354(7) . ?
Cd2 N8 2.412(7) . ?
Cd2 O17 2.561(8) . ?
Cd3 O11 2.345(5) . ?
Cd3 O15 2.450(7) . ?
Cd3 C20 2.755(8) . ?
Cd3 C66 2.751(7) . ?
Cd3 N11 2.381(7) . ?
Cd3 O12 2.481(6) . ?
Cd3 N12 2.277(6) . ?
Cd3 N13 2.337(7) . ?
Cd3 O16 2.427(7) . ?
O11 C66 1.234(9) . ?
O4 C99 1.253(9) . ?
O10 C33 1.246(8) . ?
O3 C99 1.251(9) . ?
N15 C92 1.444(9) . ?
N15 C90 1.369(11) . ?
N15 C91 1.318(10) . ?
O8 C40 1.212(10) . ?
N10 C59 1.443(11) . ?
N10 C58 1.366(10) . ?
N10 C57 1.368(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.535(11) . ?
O2 C7 1.229(10) . ?
N14 C78 1.315(11) . ?
N14 C77 1.359(12) . ?
N14 C79 1.488(11) 2_565 ?
C60 C65 1.364(11) . ?
C60 C61 1.322(13) 2_564 ?
O9 C33 1.196(9) . ?
N4 C13 1.489(12) . ?
N4 C12 1.336(10) . ?
N4 C11 1.306(13) . ?
N1 C21 1.389(9) . ?
N1 C1 1.354(10) . ?
N5 C26 1.481(9) . ?
N5 C24 1.363(10) . ?
N5 C25 1.340(9) . ?
C30 C29 1.364(10) . ?
C30 C33 1.535(9) . ?
C30 C31 1.359(11) . ?
C97 H97 0.9300 . ?
C97 C98 1.426(9) . ?
C97 C96 1.395(10) . ?
N9 C44 1.340(12) . ?
N9 C45 1.313(9) . ?
N9 C46 1.468(12) . ?
C27 C26 1.526(9) . ?
C27 C28 1.369(10) . ?
C27 C32 1.372(11) . ?
C95 H95 0.9300 . ?
C95 C94 1.392(10) . ?
C95 C96 1.411(9) . ?
C94 H94 0.9300 . ?
C94 C93 1.364(10) . ?
N6 C54 1.355(10) . ?
N6 C34 1.389(10) . ?
C29 H29 0.9300 . ?
C29 C28 1.384(10) . ?
O15 C20 1.253(10) . ?
O1 C1 1.244(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.391(10) . ?
C22 C23 1.325(12) . ?
C65 H65 0.9300 . ?
C65 C64 1.396(10) 2_564 ?
C18 H18 0.9300 . ?
C18 C19 1.420(12) . ?
C18 C17 1.382(12) . ?
C93 C98 1.405(9) . ?
C93 C92 1.503(10) . ?
C14 C19 1.317(13) . ?
C14 C15 1.410(13) . ?
C14 C13 1.543(12) . ?
N2 C2 1.323(10) . ?
N2 C6 1.360(10) . ?
C53 O5 1.116(13) . ?
C53 O6 1.277(14) . ?
C53 C50 1.597(12) . ?
C21 C25 1.390(10) . ?
C84 H84 0.9300 . ?
C84 C83 1.394(14) . ?
C84 C85 1.360(12) . ?
C19 H19 0.9300 . ?
C98 H98 0.9300 . ?
N7 C39 1.354(11) . ?
N7 C35 1.362(10) . ?
O7 C34 1.215(10) . ?
C96 C99 1.510(9) . ?
C47 C48 1.367(11) . ?
C47 C46 1.532(11) . ?
C47 C52 1.401(11) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C20 C17 1.489(10) . ?
C20 O16 1.253(11) . ?
O13 C67 1.256(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
N3 C7 1.344(11) . ?
N3 C8 1.404(10) . ?
C58 H58 0.9300 . ?
C58 C54 1.398(11) . ?
C66 O12 1.261(9) . ?
C66 C63 1.481(10) . ?
N11 C87 1.341(10) . ?
N11 C67 1.323(10) . ?
C28 H28 0.9300 . ?
C17 C16 1.395(13) . ?
O18 C86 1.234(13) . ?
C64 C65 1.396(10) 2_565 ?
C64 H64 0.9300 . ?
C64 C63 1.378(10) . ?
C32 H32 0.9300 . ?
C32 C31 1.412(10) . ?
C40 N8 1.313(10) . ?
C40 C39 1.488(12) . ?
C81 H81 0.9300 . ?
C81 C80 1.299(12) . ?
C81 C82 1.386(11) . ?
C42 H42 0.9300 . ?
C42 C41 1.374(11) . ?
C42 C43 1.413(11) . ?
N8 C41 1.383(10) . ?
C90 H90 0.9300 . ?
C90 C89 1.382(13) . ?
C38 H38 0.9300 . ?
C38 C37 1.361(14) . ?
C38 C39 1.470(12) . ?
O14 C73 1.306(11) . ?
C80 C85 1.381(12) . ?
C80 C79 1.508(10) . ?
C83 C82 1.365(13) . ?
C83 C86 1.531(12) . ?
N12 C72 1.323(12) . ?
N12 C68 1.316(11) . ?
C7 C6 1.497(13) . ?
C78 H78 0.9300 . ?
C78 C74 1.420(11) . ?
O17 C86 1.213(13) . ?
C23 H23 0.9300 . ?
C23 C24 1.345(12) . ?
C85 H85 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.341(13) . ?
N13 C74 1.366(12) . ?
N13 C73 1.314(11) . ?
C63 C62 1.402(12) . ?
C51 H51 0.9300 . ?
C51 C50 1.339(14) . ?
C51 C52 1.368(13) . ?
C61 C60 1.322(13) 2_565 ?
C61 H61 0.9300 . ?
C61 C62 1.456(14) . ?
C2 C1 1.535(11) . ?
C2 C3 1.363(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C77 H77 0.9300 . ?
C77 C76 1.423(16) . ?
C62 H62 0.9300 . ?
C49 H49 0.9300 . ?
C49 C50 1.420(13) . ?
C49 C48 1.391(12) . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C57 H57 0.9300 . ?
C57 C56 1.384(14) . ?
C37 H37 0.9300 . ?
C37 C36 1.350(15) . ?
C79 N14 1.488(11) 2_564 ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C82 H82 0.9300 . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.379(12) . ?
C54 C55 1.416(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.414(13) . ?
C48 H48 0.9300 . ?
C56 H56 0.9300 . ?
C8 C9 1.401(12) . ?
C8 C12 1.391(12) . ?
C41 C45 1.373(11) . ?
C44 H44 0.9300 . ?
C44 C43 1.376(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(13) . ?
C36 H36 0.9300 . ?
C36 C35 1.414(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.351(13) . ?
C35 C34 1.502(12) . ?
C43 H43 0.9300 . ?
C87 C91 1.408(10) . ?
C87 C88 1.437(12) . ?
C45 H45 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.359(15) . ?
C91 H91 0.9300 . ?
C25 H25 0.9300 . ?
C88 H88 0.9300 . ?
C88 C89 1.395(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C52 H52 0.9300 . ?
C74 C75 1.420(13) . ?
C89 H89 0.9300 . ?
C71 H71 0.9300 . ?
C71 C72 1.491(13) . ?
C71 C70 1.320(18) . ?
C12 H12 0.9300 . ?
C72 C73 1.515(15) . ?
C67 C68 1.486(13) . ?
C69 H69 0.9300 . ?
C69 C68 1.427(11) . ?
C69 C70 1.390(17) . ?
C70 H70 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.392(16) . ?
C75 H75 0.9300 . ?
C75 C76 1.335(15) . ?
C10 H10 0.9300 . ?
C76 H76 0.9300 . ?
O1W H1WA 0.8506 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
O3W H3WA 0.8502 . ?
O3W H3WB 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O3 54.48(17) . . ?
O4 Cd1 N1 94.6(2) . . ?
O4 Cd1 C53 94.7(2) . . ?
O4 Cd1 C99 27.25(19) . . ?
O4 Cd1 N3 116.7(2) . . ?
O3 Cd1 C53 144.5(3) . . ?
O3 Cd1 C99 27.31(19) . . ?
N1 Cd1 O3 96.1(2) . . ?
N1 Cd1 C53 104.4(3) . . ?
N1 Cd1 C99 94.4(2) . . ?
N1 Cd1 N3 140.5(2) . . ?
N2 Cd1 O4 143.5(2) . . ?
N2 Cd1 O3 93.27(19) . . ?
N2 Cd1 N1 70.1(2) . . ?
N2 Cd1 C53 120.8(3) . . ?
N2 Cd1 O5 99.9(3) . . ?
N2 Cd1 C99 118.4(2) . . ?
N2 Cd1 N3 70.4(2) . . ?
O5 Cd1 O4 112.7(2) . . ?
O5 Cd1 O3 166.8(3) . . ?
O5 Cd1 N1 87.7(3) . . ?
O5 Cd1 C53 23.4(3) . . ?
O5 Cd1 C99 140.0(3) . . ?
O5 Cd1 N3 100.4(2) . . ?
C99 Cd1 C53 120.8(3) . . ?
N3 Cd1 O3 84.6(2) . . ?
N3 Cd1 C53 96.7(2) . . ?
N3 Cd1 C99 102.8(2) . . ?
O10 Cd2 O9 52.20(18) . . ?
O10 Cd2 N6 106.2(2) . . ?
O10 Cd2 C33 26.62(19) . . ?
O10 Cd2 O18 124.3(3) . . ?
O10 Cd2 N8 102.5(2) . . ?
O10 Cd2 O17 76.0(2) . . ?
O9 Cd2 C33 25.62(18) . . ?
N6 Cd2 O9 84.5(2) . . ?
N6 Cd2 C33 96.6(2) . . ?
N6 Cd2 O18 89.3(3) . . ?
N6 Cd2 N8 141.2(2) . . ?
N6 Cd2 O17 120.7(2) . . ?
N7 Cd2 O10 137.6(2) . . ?
N7 Cd2 O9 85.9(2) . . ?
N7 Cd2 N6 71.4(2) . . ?
N7 Cd2 C33 111.2(2) . . ?
N7 Cd2 O18 98.0(3) . . ?
N7 Cd2 N8 69.9(2) . . ?
N7 Cd2 O17 143.1(2) . . ?
O18 Cd2 O9 171.2(2) . . ?
O18 Cd2 C33 150.6(3) . . ?
O18 Cd2 N8 95.6(2) . . ?
O18 Cd2 O17 51.2(3) . . ?
N8 Cd2 O9 93.1(2) . . ?
N8 Cd2 C33 97.6(2) . . ?
N8 Cd2 O17 91.1(2) . . ?
O17 Cd2 O9 127.7(2) . . ?
O17 Cd2 C33 102.2(2) . . ?
O11 Cd3 O15 78.9(2) . . ?
O11 Cd3 C20 105.8(2) . . ?
O11 Cd3 C66 26.53(19) . . ?
O11 Cd3 N11 101.5(2) . . ?
O11 Cd3 O12 53.73(18) . . ?
O11 Cd3 O16 132.8(2) . . ?
O15 Cd3 C20 27.1(2) . . ?
O15 Cd3 C66 105.2(2) . . ?
O15 Cd3 O12 132.5(2) . . ?
C66 Cd3 C20 132.2(2) . . ?
N11 Cd3 O15 103.7(2) . . ?
N11 Cd3 C20 101.1(2) . . ?
N11 Cd3 C66 91.8(2) . . ?
N11 Cd3 O12 84.0(2) . . ?
N11 Cd3 O16 94.0(2) . . ?
O12 Cd3 C20 159.5(2) . . ?
O12 Cd3 C66 27.3(2) . . ?
N12 Cd3 O11 138.1(2) . . ?
N12 Cd3 O15 142.8(2) . . ?
N12 Cd3 C20 116.1(2) . . ?
N12 Cd3 C66 111.6(2) . . ?
N12 Cd3 N11 70.2(2) . . ?
N12 Cd3 O12 84.3(2) . . ?
N12 Cd3 N13 71.3(2) . . ?
N12 Cd3 O16 89.1(2) . . ?
N13 Cd3 O11 107.0(2) . . ?
N13 Cd3 O15 106.6(2) . . ?
N13 Cd3 C20 95.4(2) . . ?
N13 Cd3 C66 102.4(2) . . ?
N13 Cd3 N11 141.6(2) . . ?
N13 Cd3 O12 92.4(2) . . ?
N13 Cd3 O16 85.2(3) . . ?
O16 Cd3 O15 54.1(2) . . ?
O16 Cd3 C20 27.1(2) . . ?
O16 Cd3 C66 159.3(2) . . ?
O16 Cd3 O12 173.5(2) . . ?
C66 O11 Cd3 95.4(4) . . ?
C99 O4 Cd1 95.0(4) . . ?
C33 O10 Cd2 97.6(4) . . ?
C99 O3 Cd1 88.1(4) . . ?
C90 N15 C92 119.0(7) . . ?
C91 N15 C92 121.1(7) . . ?
C91 N15 C90 119.9(7) . . ?
C58 N10 C59 119.4(7) . . ?
C58 N10 C57 119.3(7) . . ?
C57 N10 C59 121.3(7) . . ?
N10 C59 H59A 109.3 . . ?
N10 C59 H59B 109.3 . . ?
N10 C59 C60 111.6(7) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C78 N14 C77 122.2(8) . . ?
C78 N14 C79 118.0(7) . 2_565 ?
C77 N14 C79 119.9(8) . 2_565 ?
C65 C60 C59 122.8(7) . . ?
C61 C60 C59 116.2(8) 2_564 . ?
C61 C60 C65 120.6(7) 2_564 . ?
C33 O9 Cd2 85.2(4) . . ?
C12 N4 C13 117.2(7) . . ?
C11 N4 C13 120.5(8) . . ?
C11 N4 C12 121.8(9) . . ?
C21 N1 Cd1 122.7(5) . . ?
C1 N1 Cd1 119.0(5) . . ?
C1 N1 C21 118.4(6) . . ?
C24 N5 C26 119.6(6) . . ?
C25 N5 C26 120.0(6) . . ?
C25 N5 C24 120.3(7) . . ?
C29 C30 C33 118.6(6) . . ?
C29 C30 C31 119.8(6) . . ?
C31 C30 C33 121.5(6) . . ?
C98 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C96 C97 C98 122.0(7) . . ?
C44 N9 C46 119.9(7) . . ?
C45 N9 C44 120.0(8) . . ?
C45 N9 C46 119.9(7) . . ?
C28 C27 C26 122.1(7) . . ?
C32 C27 C26 119.0(6) . . ?
C32 C27 C28 118.7(7) . . ?
C94 C95 H95 119.4 . . ?
C94 C95 C96 121.2(6) . . ?
C96 C95 H95 119.4 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 C95 120.0(6) . . ?
C93 C94 H94 120.0 . . ?
C54 N6 Cd2 122.0(5) . . ?
C54 N6 C34 119.8(7) . . ?
C34 N6 Cd2 118.1(5) . . ?
C30 C29 H29 120.1 . . ?
C30 C29 C28 119.8(7) . . ?
C28 C29 H29 120.1 . . ?
O10 C33 Cd2 55.8(3) . . ?
O10 C33 C30 116.8(6) . . ?
O9 C33 Cd2 69.2(4) . . ?
O9 C33 O10 124.9(6) . . ?
O9 C33 C30 118.3(6) . . ?
C30 C33 Cd2 171.2(5) . . ?
C20 O15 Cd3 90.1(5) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C23 C22 C21 121.6(7) . . ?
C60 C65 H65 118.9 . . ?
C60 C65 C64 122.2(7) . 2_564 ?
C64 C65 H65 118.9 2_564 . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(8) . . ?
C94 C93 C98 121.9(6) . . ?
C94 C93 C92 118.3(6) . . ?
C98 C93 C92 119.8(6) . . ?
C19 C14 C15 119.4(8) . . ?
C19 C14 C13 121.1(8) . . ?
C15 C14 C13 119.4(9) . . ?
C2 N2 Cd1 120.8(5) . . ?
C2 N2 C6 120.2(7) . . ?
C6 N2 Cd1 119.0(5) . . ?
O5 C53 Cd1 54.9(5) . . ?
O5 C53 O6 129.9(10) . . ?
O5 C53 C50 117.8(9) . . ?
O6 C53 Cd1 75.0(6) . . ?
O6 C53 C50 112.1(10) . . ?
C50 C53 Cd1 169.4(7) . . ?
N1 C21 C22 129.8(7) . . ?
C25 C21 N1 115.1(6) . . ?
C25 C21 C22 115.0(7) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C85 C84 C83 118.7(9) . . ?
C53 O5 Cd1 101.7(7) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 C18 120.7(8) . . ?
C14 C19 H19 119.6 . . ?
C97 C98 H98 121.4 . . ?
C93 C98 C97 117.2(7) . . ?
C93 C98 H98 121.4 . . ?
C39 N7 Cd2 118.9(5) . . ?
C39 N7 C35 122.2(6) . . ?
C35 N7 Cd2 118.8(5) . . ?
C97 C96 C95 117.6(6) . . ?
C97 C96 C99 120.2(6) . . ?
C95 C96 C99 122.1(6) . . ?
C48 C47 C46 119.0(7) . . ?
C48 C47 C52 120.2(8) . . ?
C52 C47 C46 120.8(7) . . ?
N15 C92 C93 114.3(6) . . ?
N15 C92 H92A 108.7 . . ?
N15 C92 H92B 108.7 . . ?
C93 C92 H92A 108.7 . . ?
C93 C92 H92B 108.7 . . ?
H92A C92 H92B 107.6 . . ?
O15 C20 Cd3 62.8(4) . . ?
O15 C20 C17 118.2(8) . . ?
C17 C20 Cd3 177.0(6) . . ?
O16 C20 Cd3 61.7(4) . . ?
O16 C20 O15 124.3(8) . . ?
O16 C20 C17 117.5(7) . . ?
N5 C26 C27 112.6(6) . . ?
N5 C26 H26A 109.1 . . ?
N5 C26 H26B 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O4 C99 Cd1 57.7(3) . . ?
O4 C99 C96 120.0(6) . . ?
O3 C99 Cd1 64.5(4) . . ?
O3 C99 O4 122.0(6) . . ?
O3 C99 C96 117.9(6) . . ?
C96 C99 Cd1 177.0(5) . . ?
C7 N3 Cd1 118.2(5) . . ?
C7 N3 C8 121.8(7) . . ?
C8 N3 Cd1 119.9(5) . . ?
N10 C58 H58 118.0 . . ?
N10 C58 C54 124.0(7) . . ?
C54 C58 H58 118.0 . . ?
O11 C66 Cd3 58.1(3) . . ?
O11 C66 O12 122.1(7) . . ?
O11 C66 C63 119.9(6) . . ?
O12 C66 Cd3 64.4(4) . . ?
O12 C66 C63 117.9(7) . . ?
C63 C66 Cd3 170.9(5) . . ?
C87 N11 Cd3 120.3(5) . . ?
C67 N11 Cd3 116.2(6) . . ?
C67 N11 C87 123.2(8) . . ?
C66 O12 Cd3 88.4(5) . . ?
C27 C28 C29 121.4(7) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C18 C17 C20 122.3(8) . . ?
C18 C17 C16 118.5(7) . . ?
C16 C17 C20 119.2(7) . . ?
C86 O18 Cd2 98.3(7) . . ?
C65 C64 H64 120.1 2_565 . ?
C63 C64 C65 119.8(7) . 2_565 ?
C63 C64 H64 120.1 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.7(7) . . ?
C31 C32 H32 120.2 . . ?
O8 C40 N8 128.3(8) . . ?
O8 C40 C39 116.4(8) . . ?
N8 C40 C39 115.3(7) . . ?
C80 C81 H81 117.5 . . ?
C80 C81 C82 125.0(9) . . ?
C82 C81 H81 117.5 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(8) . . ?
C43 C42 H42 119.8 . . ?
C40 N8 Cd2 117.5(5) . . ?
C40 N8 C41 122.2(7) . . ?
C41 N8 Cd2 120.1(5) . . ?
N15 C90 H90 119.3 . . ?
N15 C90 C89 121.4(8) . . ?
C89 C90 H90 119.3 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7(8) . . ?
C39 C38 H38 120.7 . . ?
C81 C80 C85 116.2(8) . . ?
C81 C80 C79 125.0(8) . . ?
C85 C80 C79 118.8(8) . . ?
C84 C83 C86 119.4(9) . . ?
C82 C83 C84 118.8(8) . . ?
C82 C83 C86 121.6(9) . . ?
C72 N12 Cd3 117.5(6) . . ?
C68 N12 Cd3 119.5(5) . . ?
C68 N12 C72 122.9(7) . . ?
O2 C7 N3 127.7(9) . . ?
O2 C7 C6 117.1(8) . . ?
N3 C7 C6 115.2(7) . . ?
N14 C78 H78 118.6 . . ?
N14 C78 C74 122.7(8) . . ?
C74 C78 H78 118.6 . . ?
C86 O17 Cd2 88.8(7) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(8) . . ?
C24 C23 H23 118.9 . . ?
C84 C85 C80 122.6(10) . . ?
C84 C85 H85 118.7 . . ?
C80 C85 H85 118.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 H15 119.4 . . ?
C74 N13 Cd3 121.3(5) . . ?
C73 N13 Cd3 118.1(7) . . ?
C73 N13 C74 120.4(8) . . ?
C64 C63 C66 122.2(7) . . ?
C64 C63 C62 117.4(7) . . ?
C62 C63 C66 120.2(7) . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.5(9) . . ?
C52 C51 H51 118.7 . . ?
C60 C61 H61 120.9 2_565 . ?
C60 C61 C62 118.3(9) 2_565 . ?
C62 C61 H61 120.9 . . ?
C20 O16 Cd3 91.2(5) . . ?
N2 C2 C1 116.2(6) . . ?
N2 C2 C3 120.8(7) . . ?
C3 C2 C1 123.0(7) . . ?
N4 C13 C14 111.4(7) . . ?
N4 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N14 C77 H77 121.5 . . ?
N14 C77 C76 117.1(10) . . ?
C76 C77 H77 121.5 . . ?
N1 C1 C2 114.0(7) . . ?
O1 C1 N1 127.1(8) . . ?
O1 C1 C2 118.9(7) . . ?
C63 C62 C61 120.9(8) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 121.9(8) . . ?
C30 C31 C32 120.2(7) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
N5 C24 H24 120.9 . . ?
C23 C24 N5 118.3(8) . . ?
C23 C24 H24 120.9 . . ?
N10 C57 H57 119.9 . . ?
N10 C57 C56 120.2(8) . . ?
C56 C57 H57 119.9 . . ?
C38 C37 H37 118.8 . . ?
C36 C37 C38 122.3(8) . . ?
C36 C37 H37 118.8 . . ?
N7 C39 C40 118.1(7) . . ?
N7 C39 C38 117.6(8) . . ?
C38 C39 C40 124.2(8) . . ?
N14 C79 C80 113.1(7) 2_564 . ?
N14 C79 H79A 109.0 2_564 . ?
N14 C79 H79B 109.0 2_564 . ?
C80 C79 H79A 109.0 . . ?
C80 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C81 C82 H82 121.1 . . ?
C83 C82 C81 117.8(9) . . ?
C83 C82 H82 121.1 . . ?
C51 C50 C53 119.4(9) . . ?
C51 C50 C49 117.0(8) . . ?
C49 C50 C53 123.6(9) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(8) . . ?
C4 C3 H3 120.1 . . ?
N6 C54 C58 115.7(7) . . ?
N6 C54 C55 128.0(7) . . ?
C58 C54 C55 116.3(7) . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.6(7) . . ?
C56 C55 H55 120.2 . . ?
C47 C48 C49 118.0(8) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C57 C56 C55 120.5(8) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
N3 C8 C9 127.6(9) . . ?
C12 C8 N3 115.5(7) . . ?
C12 C8 C9 116.9(8) . . ?
C42 C41 N8 125.3(7) . . ?
C45 C41 C42 116.7(7) . . ?
C45 C41 N8 117.9(7) . . ?
N9 C44 H44 119.4 . . ?
N9 C44 C43 121.2(8) . . ?
C43 C44 H44 119.4 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.0(8) . . ?
C35 C36 H36 120.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.6(9) . . ?
C6 C5 H5 120.2 . . ?
N7 C35 C36 120.1(8) . . ?
N7 C35 C34 118.0(6) . . ?
C36 C35 C34 121.9(7) . . ?
O18 C86 C83 116.8(9) . . ?
O17 C86 O18 121.3(10) . . ?
O17 C86 C83 121.8(10) . . ?
C42 C43 H43 121.2 . . ?
C44 C43 C42 117.7(8) . . ?
C44 C43 H43 121.2 . . ?
N11 C87 C91 118.6(7) . . ?
N11 C87 C88 126.5(7) . . ?
C91 C87 C88 114.9(7) . . ?
N9 C45 C41 124.0(7) . . ?
N9 C45 H45 118.0 . . ?
C41 C45 H45 118.0 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.6(10) . . ?
C10 C9 H9 121.2 . . ?
N15 C91 C87 124.3(8) . . ?
N15 C91 H91 117.9 . . ?
C87 C91 H91 117.9 . . ?
N5 C25 C21 122.4(7) . . ?
N5 C25 H25 118.8 . . ?
C21 C25 H25 118.8 . . ?
C87 C88 H88 119.6 . . ?
C89 C88 C87 120.8(7) . . ?
C89 C88 H88 119.6 . . ?
N9 C46 C47 112.4(7) . . ?
N9 C46 H46A 109.1 . . ?
N9 C46 H46B 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C47 C52 H52 120.1 . . ?
C51 C52 C47 119.8(8) . . ?
C51 C52 H52 120.1 . . ?
C78 C74 C75 115.6(9) . . ?
N13 C74 C78 115.1(7) . . ?
N13 C74 C75 129.3(8) . . ?
C90 C89 C88 118.6(8) . . ?
C90 C89 H89 120.7 . . ?
C88 C89 H89 120.7 . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C70 C71 C72 118.6(10) . . ?
N4 C12 C8 122.5(8) . . ?
N4 C12 H12 118.8 . . ?
C8 C12 H12 118.8 . . ?
N6 C34 C35 113.6(7) . . ?
O7 C34 N6 127.2(8) . . ?
O7 C34 C35 118.8(8) . . ?
N12 C72 C71 118.3(10) . . ?
N12 C72 C73 118.5(7) . . ?
C71 C72 C73 123.2(9) . . ?
O14 C73 N13 127.9(10) . . ?
O14 C73 C72 117.2(9) . . ?
N13 C73 C72 114.3(8) . . ?
N2 C6 C7 117.2(7) . . ?
C5 C6 N2 120.8(9) . . ?
C5 C6 C7 122.0(8) . . ?
O13 C67 N11 126.2(9) . . ?
O13 C67 C68 117.5(8) . . ?
N11 C67 C68 116.3(8) . . ?
C68 C69 H69 121.0 . . ?
C70 C69 H69 121.0 . . ?
C70 C69 C68 117.9(10) . . ?
N12 C68 C67 117.5(7) . . ?
N12 C68 C69 120.6(9) . . ?
C69 C68 C67 121.9(9) . . ?
C71 C70 C69 121.6(9) . . ?
C71 C70 H70 119.2 . . ?
C69 C70 H70 119.2 . . ?
N4 C11 H11 121.1 . . ?
N4 C11 C10 117.8(9) . . ?
C10 C11 H11 121.1 . . ?
C74 C75 H75 119.8 . . ?
C76 C75 C74 120.4(9) . . ?
C76 C75 H75 119.8 . . ?
C9 C10 C11 123.3(9) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C77 C76 H76 119.0 . . ?
C75 C76 C77 122.0(10) . . ?
C75 C76 H76 119.0 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.5 . . ?
H3WA O3W H3WB 104.5 . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 897 electrons were
found in a volume of 2999Å^3 in 2 voids.
This is consistent with the presence of
12[H2O] water molecules. Adding other water molecules (8 H2O) 
there will be total of 20 water molecules in formula unit.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.000 -0.315 1499.5 448.4 '6 water'
2 0.250 0.500 -0.765 1499.5 448.8 '6 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.89(2)
2 0.11(2)

