# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_3_collect_0ma_sq
_database_code_depnum_ccdc_archive 'CCDC 1865065'
loop_
_audit_author_name
_audit_author_address
'Longzhang Dong'
;Department of Chemistry, School of Chemistry and Materials Science, Nanjing Normal University
China
;
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;
_audit_creation_date             2019-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C192 H104 Cd6.54 N16 O32)'
_chemical_formula_sum            'C113.76 H102.04 Cd3.31 N14.38 O23'
_chemical_formula_weight         2390.46
_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                   7.0923(16)
_cell_length_b                   26.431(6)
_cell_length_c                   30.165(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.216(3)
_cell_angle_gamma                90
_cell_volume                     5631(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5610
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.92
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0697 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.9095. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark violet'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1403
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            57091
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.139
_diffrn_reflns_theta_min         1.683
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3224
_reflns_number_total             6182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     806
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0923
_refine_ls_restrained_S_all      0.986
_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)+(0.0859P)²+52.8405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2488
_refine_special_details          
;
SQUEEZE (Version=200618) was used, while SHELXL-2018/3 was used to refined
the structure. A solvent mask was calculated and 504 electrons were found in
a volume of 1774 A^3. This is consistent with the presence of 5[C3H7NO], 
1.38[C2H8N], 2[H2O] per formula unit which account for about 510 electrons.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C18A-C17A
 1.5 with sigma of 0.02
 C24A-C21A
 1.5 with sigma of 0.02
 O3A-C24A
 1.24 with sigma of 0.02
 O4A-C24A
 1.24 with sigma of 0.02
 O3B-C24B
 1.24 with sigma of 0.02
 O4B-C24B
 1.24 with sigma of 0.02
3. Rigid bond restraints
 C12, C10, C11, C9, C8, C1, C16B, C19B, C15B, C23B, C21B, C13B, C18B, C14B,
 C24B, C22B, C20B, C17B, C13A, C21A, C14A, C19A, C22A, C15A, C17A, C23A, C18A,
 C16A, C24A, C20A, C3B, C2B, C7B, C6B, C5B, C4B, C5A, C6A, C7A, C2A, C3A, C4A,
 N1, N2B, N2A, O2, O1, O4B, O3B, O4A, O3A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C12 \\sim C10 \\sim C11 \\sim C9 \\sim C8 \\sim C1 \\sim C16B \\sim C19B \\sim
C15B \\sim C23B \\sim C21B \\sim C13B \\sim C18B \\sim C14B \\sim C24B \\sim
C22B \\sim C20B \\sim C17B \\sim C13A \\sim C21A \\sim C14A \\sim C19A \\sim
C22A \\sim C15A \\sim C17A \\sim C23A \\sim C18A \\sim C16A \\sim C24A \\sim
C20A \\sim C3B \\sim C2B \\sim C7B \\sim C6B \\sim C5B \\sim C4B \\sim C5A
\\sim C6A \\sim C7A \\sim C2A \\sim C3A \\sim C4A \\sim N1 \\sim N2B \\sim N2A
\\sim O2 \\sim O1 \\sim O4B \\sim O3B \\sim O4A \\sim O3A: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=1-FVAR(1)
 Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(C7B)=Sof(H7B)=Sof(C6B)=Sof(H6B)=Sof(C5B)=
 Sof(C4B)=Sof(H4B)=FVAR(1)
 Sof(O4B)=Sof(O3B)=Sof(N2B)=Sof(C16B)=Sof(C19B)=Sof(H19B)=Sof(C15B)=Sof(H15B)=
 Sof(C23B)=Sof(H23B)=Sof(C21B)=Sof(C13B)=Sof(C18B)=Sof(C14B)=Sof(H14B)=
 Sof(C24B)=Sof(C22B)=Sof(H22B)=Sof(C20B)=Sof(H20B)=Sof(C17B)=1-FVAR(2)
 Sof(Cd2)=Sof(O4A)=Sof(O3A)=Sof(N2A)=Sof(C13A)=Sof(C21A)=Sof(C14A)=Sof(H14A)=
 Sof(C19A)=Sof(H19A)=Sof(C22A)=Sof(H22A)=Sof(C15A)=Sof(H15A)=Sof(C17A)=
 Sof(C23A)=Sof(H23A)=Sof(C18A)=Sof(C16A)=Sof(C24A)=Sof(C20A)=Sof(H20A)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C10(H10), C11(H11), C19B(H19B), C15B(H15B), C23B(H23B), C14B(H14B),
 C22B(H22B), C20B(H20B), C14A(H14A), C19A(H19A), C22A(H22A), C15A(H15A),
 C23A(H23A), C20A(H20A), C3B(H3B), C7B(H7B), C6B(H6B), C4B(H4B), C6A(H6A),
 C7A(H7A), C3A(H3A), C4A(H4A)
6.b Fitted hexagon refined as free rotating group:
 C3B(C2B,C7B,C6B,C5B,C4B), C5A(C6A,C7A,C2A,C3A,C4A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.500000 0.90698(4) 0.750000 0.0648(4) Uani 1 2 d S T P . .
Cd2 Cd -0.500000 0.45439(6) 0.750000 0.0848(8) Uani 0.635(4) 2 d S T P . .
O2 O 1.1846(8) 0.8864(3) 0.72656(18) 0.086(2) Uani 1 1 d . U . . .
O1 O 1.4028(8) 0.8492(3) 0.6933(2) 0.094(2) Uani 1 1 d . U . . .
N1 N 0.4677(10) 0.8012(3) 0.4963(2) 0.0674(18) Uani 1 1 d . U . . .
H1 H 0.381553 0.778274 0.496489 0.081 Uiso 1 1 calc R . . . .
C12 C 0.4787(14) 0.8370(4) 0.4647(3) 0.076(2) Uani 1 1 d . U . . .
C10 C 0.7312(17) 0.8485(5) 0.5141(4) 0.106(3) Uani 1 1 d . U . . .
H10 H 0.842268 0.860363 0.529331 0.127 Uiso 1 1 calc R . . . .
C11 C 0.6506(17) 0.8671(5) 0.4748(4) 0.104(3) Uani 1 1 d . U . . .
H11 H 0.695058 0.893300 0.458010 0.125 Uiso 1 1 calc R . . . .
C9 C 0.6170(12) 0.8074(4) 0.5282(3) 0.073(2) Uani 1 1 d . U . . .
C8 C 0.6493(12) 0.7814(4) 0.5673(3) 0.071(2) Uani 1 1 d . U . . .
C1 C 1.2330(11) 0.8583(4) 0.6965(3) 0.076(2) Uani 1 1 d . U . . .
O4B O 0.2284(15) 0.4571(4) 0.6997(3) 0.099(3) Uani 0.6826(19) 1 d D U . A 1
O3B O -0.0627(19) 0.4820(5) 0.7054(4) 0.102(3) Uani 0.6826(19) 1 d D U . A 1
N2B N 0.386(5) 0.7210(15) 0.5600(7) 0.059(3) Uani 0.6826(19) 1 d . U . A 1
C16B C 0.329(2) 0.6836(12) 0.5827(10) 0.069(3) Uani 0.6826(19) 1 d . U . A 1
C19B C 0.286(2) 0.5754(6) 0.6080(5) 0.087(3) Uani 0.6826(19) 1 d . U . A 1
H19B H 0.389718 0.577599 0.591476 0.104 Uiso 0.6826(19) 1 calc R . . A 1
C15B C 0.454(3) 0.6818(9) 0.6244(7) 0.078(4) Uani 0.6826(19) 1 d . U . A 1
H15B H 0.444218 0.659202 0.647752 0.093 Uiso 0.6826(19) 1 calc R . . A 1
C23B C -0.002(2) 0.6088(6) 0.6265(7) 0.079(3) Uani 0.6826(19) 1 d . U . A 1
H23B H -0.091626 0.634626 0.624093 0.094 Uiso 0.6826(19) 1 calc R . . A 1
C21B C 0.112(2) 0.5317(6) 0.6605(5) 0.079(3) Uani 0.6826(19) 1 d . U . A 1
C13B C 0.550(3) 0.7450(9) 0.5810(9) 0.063(3) Uani 0.6826(19) 1 d . U . A 1
C18B C 0.144(2) 0.6113(6) 0.6029(5) 0.073(3) Uani 0.6826(19) 1 d . U . A 1
C14B C 0.583(3) 0.7184(8) 0.6227(7) 0.076(4) Uani 0.6826(19) 1 d . U . A 1
H14B H 0.678655 0.725588 0.644876 0.092 Uiso 0.6826(19) 1 calc R . . A 1
C24B C 0.091(2) 0.4862(5) 0.6914(5) 0.084(3) Uani 0.6826(19) 1 d D U . A 1
C22B C -0.027(2) 0.5682(6) 0.6550(5) 0.083(3) Uani 0.6826(19) 1 d . U . A 1
H22B H -0.135322 0.565853 0.670143 0.100 Uiso 0.6826(19) 1 calc R . . A 1
C20B C 0.272(2) 0.5376(6) 0.6369(5) 0.091(3) Uani 0.6826(19) 1 d . U . A 1
H20B H 0.371673 0.514587 0.641486 0.109 Uiso 0.6826(19) 1 calc R . . A 1
C17B C 0.174(2) 0.6550(9) 0.5712(7) 0.067(4) Uani 0.6826(19) 1 d . U . A 1
O4A O -0.040(3) 0.4552(9) 0.6923(8) 0.083(5) Uani 0.3174(19) 1 d D U . A 2
O3A O -0.318(3) 0.5041(7) 0.7047(6) 0.083(4) Uani 0.3174(19) 1 d D U . A 2
N2A N 0.371(11) 0.722(4) 0.5535(19) 0.065(4) Uani 0.3174(19) 1 d . U . A 2
C13A C 0.522(8) 0.734(2) 0.582(2) 0.065(4) Uani 0.3174(19) 1 d . U . A 2
C21A C -0.069(4) 0.5282(12) 0.6573(10) 0.076(4) Uani 0.3174(19) 1 d D U . A 2
C14A C 0.557(8) 0.7017(17) 0.6203(17) 0.073(5) Uani 0.3174(19) 1 d . U . A 2
H14A H 0.662246 0.703129 0.640919 0.088 Uiso 0.3174(19) 1 calc R . . A 2
C19A C 0.146(5) 0.5640(13) 0.6041(10) 0.074(4) Uani 0.3174(19) 1 d . U . A 2
H19A H 0.248689 0.558641 0.587541 0.089 Uiso 0.3174(19) 1 calc R . . A 2
C22A C -0.153(5) 0.5812(12) 0.6549(11) 0.079(4) Uani 0.3174(19) 1 d . U . A 2
H22A H -0.247821 0.589533 0.672967 0.095 Uiso 0.3174(19) 1 calc R . . A 2
C15A C 0.405(6) 0.6685(18) 0.6214(16) 0.075(5) Uani 0.3174(19) 1 d . U . A 2
H15A H 0.387674 0.644107 0.642876 0.089 Uiso 0.3174(19) 1 calc R . . A 2
C17A C 0.113(5) 0.6543(17) 0.5727(15) 0.060(5) Uani 0.3174(19) 1 d D U . A 2
C23A C -0.095(5) 0.6152(14) 0.6278(13) 0.074(5) Uani 0.3174(19) 1 d . U . A 2
H23A H -0.160949 0.645634 0.626728 0.089 Uiso 0.3174(19) 1 calc R . . A 2
C18A C 0.047(5) 0.6123(13) 0.6014(12) 0.068(4) Uani 0.3174(19) 1 d D U . A 2
C16A C 0.283(7) 0.680(3) 0.583(2) 0.066(4) Uani 0.3174(19) 1 d . U . A 2
C24A C -0.161(4) 0.4912(10) 0.6877(10) 0.086(5) Uani 0.3174(19) 1 d D U . A 2
C20A C 0.085(5) 0.5246(13) 0.6325(11) 0.079(4) Uani 0.3174(19) 1 d . U . A 2
H20A H 0.154589 0.494707 0.634324 0.095 Uiso 0.3174(19) 1 calc R . . A 2
C3B C 0.8958(10) 0.8398(5) 0.6703(3) 0.075(3) Uani 0.792(18) 1 d . U . A 3
H3B H 0.862454 0.856207 0.695744 0.090 Uiso 0.792(18) 1 calc R . . A 3
C2B C 1.0855(9) 0.8337(4) 0.6634(2) 0.080(3) Uani 0.792(18) 1 d G U . A 3
C7B C 1.1353(10) 0.8091(5) 0.6254(3) 0.077(3) Uani 0.792(18) 1 d G U . A 3
H7B H 1.262282 0.805052 0.620791 0.092 Uiso 0.792(18) 1 calc R . . A 3
C6B C 0.9953(14) 0.7906(5) 0.5944(3) 0.078(3) Uani 0.792(18) 1 d G U . A 3
H6B H 1.028657 0.774179 0.568988 0.094 Uiso 0.792(18) 1 calc R . . A 3
C5B C 0.8056(12) 0.7967(4) 0.6013(2) 0.076(3) Uani 0.792(18) 1 d G U . A 3
C4B C 0.7558(8) 0.8213(5) 0.6393(3) 0.077(3) Uani 0.792(18) 1 d G U . A 3
H4B H 0.628824 0.825334 0.643940 0.092 Uiso 0.792(18) 1 calc R . . A 3
C5A C 0.808(5) 0.8081(16) 0.5991(10) 0.077(4) Uani 0.208(18) 1 d . U . A 4
C6A C 0.980(7) 0.7829(14) 0.6072(13) 0.079(5) Uani 0.208(18) 1 d G U . A 4
H6A H 1.002440 0.753560 0.591506 0.095 Uiso 0.208(18) 1 calc R . . A 4
C7A C 1.118(5) 0.8016(17) 0.6387(14) 0.077(5) Uani 0.208(18) 1 d G U . A 4
H7A H 1.232454 0.784717 0.644060 0.093 Uiso 0.208(18) 1 calc R . . A 4
C2A C 1.084(4) 0.8455(17) 0.6621(11) 0.076(4) Uani 0.208(18) 1 d G U . A 4
C3A C 0.912(5) 0.8707(17) 0.6540(12) 0.077(5) Uani 0.208(18) 1 d G U . A 4
H3A H 0.889395 0.900042 0.669630 0.093 Uiso 0.208(18) 1 calc R . . A 4
C4A C 0.774(4) 0.8520(18) 0.6225(12) 0.077(5) Uani 0.208(18) 1 d G U . A 4
H4A H 0.659378 0.868886 0.617076 0.092 Uiso 0.208(18) 1 calc R . . A 4


_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 O2 2.347(6) . ?
Cd1 O2 2.347(6) 2_856 ?
Cd1 O1 2.348(6) . ?
Cd1 O1 2.348(6) 2_856 ?
Cd1 C1 2.700(8) 2_856 ?
Cd1 O3B 2.415(13) 3_655 ?
Cd1 O3B 2.415(13) 4_656 ?
Cd1 O4A 2.16(2) 4_656 ?
Cd1 O4A 2.16(2) 3_655 ?
Cd2 O2 2.369(7) 4_546 ?
Cd2 O2 2.369(7) 3_345 ?
Cd2 O4B 2.343(9) 2_556 ?
Cd2 O4B 2.343(9) 1_455 ?
Cd2 O3A 2.361(18) . ?
Cd2 O3A 2.361(18) 2_456 ?
O2 C1 1.244(10) . ?
O1 C1 1.240(9) . ?
N1 H1 0.8600 . ?
N1 C12 1.353(12) . ?
N1 C9 1.374(10) . ?
C12 C11 1.464(14) . ?
C12 C17B 1.476(19) 7_566 ?
C12 C17A 1.27(4) 7_566 ?
C10 H10 0.9300 . ?
C10 C11 1.359(15) . ?
C10 C9 1.443(15) . ?
C11 H11 0.9300 . ?
C9 C8 1.367(13) . ?
C8 C13B 1.28(2) . ?
C8 C13A 1.63(5) . ?
C8 C5B 1.496(10) . ?
C8 C5A 1.58(3) . ?
C1 C2B 1.525(10) . ?
C1 C2A 1.46(3) . ?
O4B C24B 1.248(13) . ?
O3B C24B 1.210(15) . ?
N2B C16B 1.29(5) . ?
N2B C13B 1.42(3) . ?
C16B C15B 1.47(3) . ?
C16B C17B 1.35(3) . ?
C19B H19B 0.9300 . ?
C19B C18B 1.38(2) . ?
C19B C20B 1.34(2) . ?
C15B H15B 0.9300 . ?
C15B C14B 1.34(3) . ?
C23B H23B 0.9300 . ?
C23B C18B 1.31(2) . ?
C23B C22B 1.40(2) . ?
C21B C24B 1.54(2) . ?
C21B C22B 1.376(19) . ?
C21B C20B 1.41(2) . ?
C13B C14B 1.44(3) . ?
C18B C17B 1.53(2) . ?
C14B H14B 0.9300 . ?
C22B H22B 0.9300 . ?
C20B H20B 0.9300 . ?
O4A C24A 1.282(19) . ?
O3A C24A 1.312(18) . ?
N2A C13A 1.34(6) . ?
N2A C16A 1.57(10) . ?
C13A C14A 1.44(7) . ?
C21A C22A 1.52(4) . ?
C21A C24A 1.529(19) . ?
C21A C20A 1.38(4) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.39(6) . ?
C19A H19A 0.9300 . ?
C19A C18A 1.45(4) . ?
C19A C20A 1.44(4) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.31(4) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.42(6) . ?
C17A C18A 1.51(2) . ?
C17A C16A 1.40(5) . ?
C23A H23A 0.9300 . ?
C23A C18A 1.34(5) . ?
C20A H20A 0.9300 . ?
C3B H3B 0.9300 . ?
C3B C2B 1.3900 . ?
C3B C4B 1.3900 . ?
C2B C7B 1.3900 . ?
C7B H7B 0.9300 . ?
C7B C6B 1.3900 . ?
C6B H6B 0.9300 . ?
C6B C5B 1.3900 . ?
C5B C4B 1.3900 . ?
C4B H4B 0.9300 . ?
C5A C6A 1.3900 . ?
C5A C4A 1.3900 . ?
C6A H6A 0.9300 . ?
C6A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9300 . ?
C3A C4A 1.3900 . ?
C4A H4A 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
O2 Cd1 O2 153.2(4) . 2_856 ?
O2 Cd1 O1 106.1(2) . 2_856 ?
O2 Cd1 O1 54.7(2) . . ?
O2 Cd1 O1 106.1(2) 2_856 . ?
O2 Cd1 O1 54.7(2) 2_856 2_856 ?
O2 Cd1 C1 131.8(3) . 2_856 ?
O2 Cd1 C1 27.4(2) 2_856 2_856 ?
O2 Cd1 O3B 118.7(4) . 4_656 ?
O2 Cd1 O3B 118.7(4) 2_856 3_655 ?
O2 Cd1 O3B 84.3(4) 2_856 4_656 ?
O2 Cd1 O3B 84.3(4) . 3_655 ?
O1 Cd1 O1 98.9(4) 2_856 . ?
O1 Cd1 C1 27.3(2) 2_856 2_856 ?
O1 Cd1 C1 105.6(3) . 2_856 ?
O1 Cd1 O3B 95.8(4) . 3_655 ?
O1 Cd1 O3B 95.8(4) 2_856 4_656 ?
O1 Cd1 O3B 165.1(4) 2_856 3_655 ?
O1 Cd1 O3B 165.1(4) . 4_656 ?
O3B Cd1 C1 143.9(4) 3_655 2_856 ?
O3B Cd1 C1 88.6(4) 4_656 2_856 ?
O3B Cd1 O3B 69.5(6) 4_656 3_655 ?
O4A Cd1 O2 115.6(7) 4_656 . ?
O4A Cd1 O2 80.9(7) 3_655 . ?
O4A Cd1 O1 168.8(7) 4_656 . ?
O4A Cd1 O1 77.8(7) 3_655 . ?
O2 Cd2 O2 81.4(3) 4_546 3_345 ?
O4B Cd2 O2 105.9(3) 1_455 3_345 ?
O4B Cd2 O2 76.8(3) 1_455 4_546 ?
O4B Cd2 O2 105.9(3) 2_556 4_546 ?
O4B Cd2 O2 76.8(3) 2_556 3_345 ?
O4B Cd2 O4B 176.5(5) 2_556 1_455 ?
O4B Cd2 O3A 93.9(5) 2_556 2_456 ?
O4B Cd2 O3A 84.2(5) 1_455 2_456 ?
Cd1 O2 Cd2 105.8(3) . 3_655 ?
C1 O2 Cd1 92.3(5) . . ?
C1 O2 Cd2 150.1(6) . 3_655 ?
C1 O1 Cd1 92.3(5) . . ?
C12 N1 H1 125.7 . . ?
C12 N1 C9 108.6(8) . . ?
C9 N1 H1 125.7 . . ?
N1 C12 C11 109.5(8) . . ?
N1 C12 C17B 122.1(11) . 7_566 ?
C11 C12 C17B 128.2(12) . 7_566 ?
C17A C12 N1 134.1(19) 7_566 . ?
C17A C12 C11 115.8(18) 7_566 . ?
C11 C10 H10 125.4 . . ?
C11 C10 C9 109.1(9) . . ?
C9 C10 H10 125.4 . . ?
C12 C11 H11 127.4 . . ?
C10 C11 C12 105.2(10) . . ?
C10 C11 H11 127.4 . . ?
N1 C9 C10 107.5(8) . . ?
C8 C9 N1 127.0(9) . . ?
C8 C9 C10 125.5(8) . . ?
C9 C8 C13A 124(2) . . ?
C9 C8 C5B 120.7(10) . . ?
C9 C8 C5A 110.6(18) . . ?
C13B C8 C9 127.0(14) . . ?
O2 C1 C2B 120.9(7) . . ?
O2 C1 C2A 115.4(16) . . ?
O1 C1 O2 120.4(8) . . ?
O1 C1 C2B 118.7(8) . . ?
O1 C1 C2A 123.2(16) . . ?
C24B O4B Cd2 136.8(9) . 1_655 ?
C24B O3B Cd1 98.2(11) . 3_345 ?
C16B N2B C13B 113.0(19) . . ?
N2B C16B C15B 106.6(18) . . ?
N2B C16B C17B 125(2) . . ?
C17B C16B C15B 128(2) . . ?
C18B C19B H19B 120.2 . . ?
C20B C19B H19B 120.2 . . ?
C20B C19B C18B 119.7(16) . . ?
C16B C15B H15B 126.2 . . ?
C14B C15B C16B 107.7(19) . . ?
C14B C15B H15B 126.2 . . ?
C18B C23B H23B 119.3 . . ?
C18B C23B C22B 121.5(15) . . ?
C22B C23B H23B 119.3 . . ?
C22B C21B C24B 121.0(15) . . ?
C22B C21B C20B 117.8(15) . . ?
C20B C21B C24B 121.2(13) . . ?
C8 C13B N2B 130(3) . . ?
C8 C13B C14B 126.6(17) . . ?
N2B C13B C14B 103(2) . . ?
C19B C18B C17B 116.8(15) . . ?
C23B C18B C19B 120.6(16) . . ?
C23B C18B C17B 122.5(15) . . ?
C15B C14B C13B 109.3(14) . . ?
C15B C14B H14B 125.4 . . ?
C13B C14B H14B 125.4 . . ?
O4B C24B C21B 119.2(14) . . ?
O3B C24B O4B 125.9(16) . . ?
O3B C24B C21B 114.9(13) . . ?
C23B C22B H22B 120.5 . . ?
C21B C22B C23B 118.9(16) . . ?
C21B C22B H22B 120.5 . . ?
C19B C20B C21B 121.3(14) . . ?
C19B C20B H20B 119.3 . . ?
C21B C20B H20B 119.3 . . ?
C12 C17B C18B 115.7(14) 7_566 . ?
C16B C17B C12 129.3(18) . 7_566 ?
C16B C17B C18B 114.7(17) . . ?
C24A O3A Cd2 127.4(16) . . ?
C13A N2A C16A 98(5) . . ?
N2A C13A C8 117(6) . . ?
N2A C13A C14A 116(5) . . ?
C14A C13A C8 127(4) . . ?
C22A C21A C24A 116(2) . . ?
C20A C21A C22A 111(3) . . ?
C20A C21A C24A 133(3) . . ?
C13A C14A H14A 125.9 . . ?
C15A C14A C13A 108(4) . . ?
C15A C14A H14A 125.9 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C20A C19A C18A 120(3) . . ?
C21A C22A H22A 119.4 . . ?
C23A C22A C21A 121(3) . . ?
C23A C22A H22A 119.4 . . ?
C14A C15A H15A 127.5 . . ?
C14A C15A C16A 105(4) . . ?
C16A C15A H15A 127.5 . . ?
C12 C17A C18A 119(3) 7_566 . ?
C12 C17A C16A 118(3) 7_566 . ?
C16A C17A C18A 123(4) . . ?
C22A C23A H23A 115.5 . . ?
C22A C23A C18A 129(3) . . ?
C18A C23A H23A 115.5 . . ?
C19A C18A C17A 120(3) . . ?
C23A C18A C19A 114(3) . . ?
C23A C18A C17A 126(3) . . ?
C15A C16A N2A 112(4) . . ?
C17A C16A N2A 127(4) . . ?
C17A C16A C15A 122(5) . . ?
O4A C24A O3A 137(3) . . ?
O4A C24A C21A 103(2) . . ?
O3A C24A C21A 120(2) . . ?
C21A C20A C19A 125(3) . . ?
C21A C20A H20A 117.7 . . ?
C19A C20A H20A 117.7 . . ?
C2B C3B H3B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C3B C2B C1 117.9(6) . . ?
C3B C2B C7B 120.0 . . ?
C7B C2B C1 121.9(6) . . ?
C2B C7B H7B 120.0 . . ?
C6B C7B C2B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C6B H6B 120.0 . . ?
C7B C6B C5B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C5B C8 122.2(6) . . ?
C6B C5B C4B 120.0 . . ?
C4B C5B C8 117.6(6) . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6A C5A C8 117(2) . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A C8 122(2) . . ?
C5A C6A H6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C7A C6A H6A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C2A C7A C6A 120.00(5) . . ?
C2A C7A H7A 120.0 . . ?
C7A C2A C1 114(2) . . ?
C7A C2A C3A 120.00(5) . . ?
C3A C2A C1 126(2) . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 1.541
0 0 2 1.356

_platon_squeeze_details          
;
TITL mo_3_collect_0ma_a.res in C2/c
CELL    7.0923   26.4310   30.1650     90.00     95.22     90.00
SPGR C2/c
# Solvent Accessible Volume =      1859
# Electrons Found in S.A.V. =       505
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.280 0.450 0.949 !       2.08 eA-3
C102 1.000 0.125 0.755 !       2.04 eA-3
Q103 0.909 0.383 0.740 !       2.00 eA-3
C104 0.401 0.266 0.250 !       1.80 eA-3
Q105 0.910 0.018 0.775 !       1.74 eA-3
C106 0.501 0.289 0.250 !       1.66 eA-3
C107 0.850 0.201 0.744 !       1.62 eA-3
C108 1.000 0.328 0.255 !       1.61 eA-3
C109 0.435 0.320 0.246 !       1.59 eA-3
Q110 0.426 0.119 0.264 !       1.55 eA-3
C111 0.569 0.386 0.229 !       1.52 eA-3
C112 0.685 0.086 0.431 !       1.51 eA-3
Q113 0.970 0.218 0.267 !       1.46 eA-3
C114 0.111 0.418 0.908 !       1.44 eA-3
C115 0.650 0.359 0.251 !       1.42 eA-3
C116 0.850 0.141 0.749 !       1.42 eA-3
C117 0.810 0.033 0.416 !       1.41 eA-3
C118 0.223 0.298 0.250 !       1.40 eA-3
C119 0.875 0.350 0.249 !       1.38 eA-3
C120 1.000 0.289 0.250 !       1.36 eA-3
Q121 0.500 0.492 0.745 !       1.35 eA-3
C122 0.076 0.431 0.921 !       1.34 eA-3
C123 0.784 0.173 0.745 !       1.31 eA-3
C124 0.889 0.048 0.422 !       1.31 eA-3
C125 0.434 0.383 0.231 !       1.24 eA-3
Q126 0.442 0.068 0.274 !       1.23 eA-3
C127 0.253 0.358 0.256 !       1.21 eA-3
C128 0.889 0.065 0.468 !       1.18 eA-3
C129 0.599 0.180 0.758 !       1.17 eA-3
Q130 0.999 0.023 0.748 !       1.15 eA-3
C131 0.248 0.370 0.232 !       1.14 eA-3
Q132 0.553 0.500 0.291 !       1.14 eA-3
C133 0.687 0.421 0.519 !       1.11 eA-3
C134 0.627 0.342 0.226 !       1.10 eA-3
Q135 1.000 0.484 0.753 !       1.08 eA-3
C136 1.001 0.258 0.247 !       1.07 eA-3
C137 0.658 0.494 0.562 !       1.04 eA-3
Q138 0.500 0.445 0.253 !       1.04 eA-3
C139 0.092 0.012 0.093 !       1.02 eA-3
Q140 0.411 0.047 0.240 !       1.01 eA-3
C141 0.464 0.015 0.033 !       1.01 eA-3
C142 0.994 0.008 0.063 !       1.00 eA-3
C143 0.301 0.482 0.969 !       0.99 eA-3
Q144 0.991 0.073 0.412 !       0.99 eA-3
C145 0.280 0.257 0.252 !       0.98 eA-3
C146 0.987 0.367 0.264 !       0.97 eA-3
C147 0.906 0.492 0.010 !       0.97 eA-3
C148 0.781 0.242 0.748 !       0.97 eA-3
C149 0.491 0.501 0.530 !       0.96 eA-3
Q150 0.999 0.422 0.247 !       0.96 eA-3
C151 0.619 0.101 0.443 !       0.95 eA-3
C152 0.481 0.451 0.550 !       0.95 eA-3
C153 0.748 0.117 0.444 !       0.93 eA-3
C154 0.940 0.267 0.219 !       0.93 eA-3
C155 0.852 0.284 0.232 !       0.92 eA-3
C156 0.872 0.091 0.430 !       0.92 eA-3
C157 0.649 0.242 0.742 !       0.92 eA-3
C158 0.469 0.018 0.493 !       0.92 eA-3
C159 0.349 0.227 0.789 !       0.92 eA-3
Q160 0.026 0.068 0.273 !       0.92 eA-3
C161 0.500 0.500 0.000 !       0.91 eA-3
C162 0.267 0.092 0.031 !       0.89 eA-3
Q163 0.247 0.244 0.210 !       0.88 eA-3
Q164 0.138 0.226 0.219 !       0.88 eA-3
C165 0.062 0.022 0.547 !       0.87 eA-3
C166 0.296 0.452 0.990 !       0.87 eA-3
Q167 0.321 0.132 0.272 !       0.87 eA-3
Q168 0.500 0.180 0.251 !       0.86 eA-3
C169 0.907 0.014 0.016 !       0.86 eA-3
Q170 0.595 0.059 0.393 !       0.83 eA-3
Q171 0.626 0.120 0.414 !       0.83 eA-3
Q172 0.841 0.064 0.235 !       0.80 eA-3
Q173 0.689 0.259 0.312 !       0.80 eA-3
Q174 0.803 0.048 0.087 !       0.80 eA-3
C175 0.088 0.491 0.015 !       0.80 eA-3
Q176 0.428 0.327 0.205 !       0.79 eA-3
Q177 0.282 0.437 0.272 !       0.79 eA-3
Q178 0.532 0.317 0.210 !       0.79 eA-3
C179 0.302 0.076 0.006 !       0.78 eA-3
Q180 0.379 0.068 0.432 !       0.78 eA-3
C181 0.095 0.025 0.452 !       0.78 eA-3
Q182 0.375 0.421 0.227 !       0.78 eA-3
Q183 0.504 0.023 0.762 !       0.78 eA-3
Q184 0.509 0.081 0.444 !       0.77 eA-3
C185 0.356 0.257 0.280 !       0.77 eA-3
Q186 0.037 0.239 0.212 !       0.77 eA-3
C187 0.820 0.452 0.493 !       0.76 eA-3
C188 0.679 0.382 0.525 !       0.76 eA-3
Q189 0.970 0.131 0.800 !       0.76 eA-3
C190 0.235 0.399 0.255 !       0.76 eA-3
Q191 0.756 0.008 0.392 !       0.75 eA-3
Q192 0.943 0.151 0.257 !       0.75 eA-3
Q193 0.332 0.283 0.164 !       0.75 eA-3
Q194 0.978 0.173 0.219 !       0.74 eA-3
C195 0.058 0.461 0.541 !       0.74 eA-3
Q196 0.069 0.014 0.408 !       0.73 eA-3
Q197 0.933 0.202 0.289 !       0.73 eA-3
Q198 0.346 0.360 0.924 !       0.73 eA-3
Q199 0.901 0.024 0.557 !       0.72 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.005 0.000 0.000 260 74 ' '
2 0.918 0.000 0.500 260 74 ' '
3 0.926 0.181 0.750 207 53 ' '
4 0.675 0.319 0.250 207 53 ' '
5 0.647 0.500 0.500 260 74 ' '
6 0.294 0.500 1.000 260 74 ' '
7 0.426 0.680 0.750 207 53 ' '
8 0.175 0.819 0.250 207 53 ' '

_platon_squeeze_void_probe_radius 1.20

_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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1911670'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
Cd3.2(C48H26O8N4)2(NH2(CH3)2)1.6(H2O)2.5(C3H7NO)5
_chemical_formula_sum            'C114.20 H98.80 Cd3.20 N14.60 O23.50'
_chemical_formula_weight         2411.35

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           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                   7.089(2)
_cell_length_b                   26.513(8)
_cell_length_c                   30.078(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.351(8)
_cell_angle_gamma                90
_cell_volume                     5628(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9314
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.55

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      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            32793
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.073
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4906
_reflns_number_gt                3749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
SQUEEZE (Version = 31017) was used, while SHELXL-2018/3 was used
to refined the structure. 530 electrons were found in a volume of 1905
A^3. This is consistent with the presence of 5[C3H7NO], 1.6[C2H8N], 
2.5[H2O] per formula unit which account for about 536 electrons.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1687P)²+18.6021P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0033(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4906
_refine_ls_number_parameters     387
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0951
_refine_ls_wR_factor_ref         0.2837
_refine_ls_wR_factor_gt          0.2695
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.089(2) 0.5118(5) 0.3095(5) 0.093(4) Uani 0.705(10) 1 d . U P A 1
C2 C -0.1106(12) 0.4676(3) 0.3396(3) 0.080(3) Uani 0.705(10) 1 d G U P A 1
C3 C 0.0296(10) 0.4308(3) 0.3446(3) 0.091(4) Uani 0.705(10) 1 d G U P A 1
H3A H 0.138166 0.433037 0.327904 0.109 Uiso 0.705(10) 1 d R U P A 1
C4 C 0.0125(12) 0.3909(3) 0.3739(3) 0.095(5) Uani 0.705(10) 1 d G U P A 1
H4A H 0.109267 0.365487 0.377388 0.114 Uiso 0.705(10) 1 d R U P A 1
C5 C -0.1448(13) 0.3877(3) 0.3981(3) 0.081(4) Uani 0.705(10) 1 d G U P A 1
C6 C -0.2850(11) 0.4244(4) 0.3931(3) 0.091(4) Uani 0.705(10) 1 d G U P A 1
H6A H -0.393579 0.422226 0.409798 0.109 Uiso 0.705(10) 1 d R U P A 1
C7 C -0.2679(12) 0.4644(3) 0.3638(3) 0.108(5) Uani 0.705(10) 1 d G U P A 1
H7A H -0.364678 0.489785 0.360309 0.129 Uiso 0.705(10) 1 d R U P A 1
O1 O -0.2313(14) 0.5416(3) 0.3000(3) 0.100(3) Uani 0.705(10) 1 d . U P A 1
O2 O 0.068(2) 0.5172(5) 0.2952(5) 0.117(4) Uani 0.705(10) 1 d . U P A 1
C8 C -0.1584(13) 0.3441(3) 0.4282(2) 0.081(2) Uani 0.705(10) 1 d . . P A 1
C1' C 0.130(2) 0.5071(6) 0.3144(6) 0.073(8) Uani 0.295(10) 1 d D U P A 2
C2' C 0.0618(19) 0.4659(5) 0.3427(5) 0.064(6) Uani 0.295(10) 1 d DG U P A 2
C3' C 0.159(2) 0.4203(5) 0.3449(6) 0.079(7) Uani 0.295(10) 1 d DG U P A 2
H3'A H 0.265377 0.415536 0.327773 0.095 Uiso 0.295(10) 1 d R U P A 2
C4' C 0.103(2) 0.3816(5) 0.3719(7) 0.075(8) Uani 0.295(10) 1 d G U P A 2
H4'A H 0.169866 0.350157 0.373432 0.090 Uiso 0.295(10) 1 d R U P A 2
C5' C -0.051(2) 0.3885(4) 0.3967(5) 0.046(5) Uani 0.295(10) 1 d G U P A 2
C6' C -0.1485(18) 0.4341(5) 0.3946(5) 0.050(5) Uani 0.295(10) 1 d G U P A 2
H6'A H -0.254784 0.438889 0.411700 0.060 Uiso 0.295(10) 1 d R U P A 2
C7' C -0.0920(19) 0.4728(4) 0.3676(5) 0.068(7) Uani 0.295(10) 1 d DG U P A 2
H7'A H -0.159263 0.504271 0.366048 0.082 Uiso 0.295(10) 1 d R U P A 2
O1' O 0.006(4) 0.5404(11) 0.3085(7) 0.102(8) Uani 0.295(10) 1 d D U P A 2
O2' O 0.289(3) 0.5014(7) 0.2997(6) 0.091(7) Uani 0.295(10) 1 d D U P A 2
C8' C -0.1584(13) 0.3441(3) 0.4282(2) 0.081(2) Uani 0.295(10) 1 d . . P A 2
C9 C -0.0213(12) 0.3370(3) 0.4648(3) 0.079(2) Uani 1 1 d . . . . .
C10 C 0.1543(18) 0.3667(5) 0.4751(4) 0.118(4) Uani 1 1 d . . . . .
H10A H 0.202280 0.392150 0.458136 0.141 Uiso 1 1 calc R U . . .
C11 C 0.2277(15) 0.3485(4) 0.5140(3) 0.107(3) Uani 1 1 d . . . . .
H11A H 0.337032 0.360699 0.529878 0.128 Uiso 1 1 calc R U . . .
C12 C 0.1172(11) 0.3080(3) 0.5281(3) 0.076(2) Uani 1 1 d . . . . .
C13 C 0.1517(9) 0.2809(4) 0.5679(2) 0.075(2) Uani 1 1 d . . . . .
C14 C 0.3043(12) 0.2927(6) 0.6027(3) 0.058(4) Uani 0.74(3) 1 d G U P B 1
C15 C 0.4943(14) 0.2846(7) 0.5970(3) 0.083(5) Uani 0.74(3) 1 d G U P B 1
H15 H 0.527907 0.266388 0.572527 0.100 Uiso 0.74(3) 1 calc R U P B 1
C16 C 0.6341(10) 0.3037(7) 0.6279(4) 0.088(5) Uani 0.74(3) 1 d G U P B 1
H16 H 0.761243 0.298331 0.624118 0.106 Uiso 0.74(3) 1 calc R U P B 1
C17 C 0.5839(9) 0.3309(7) 0.6645(3) 0.057(4) Uani 0.74(3) 1 d G U P B 1
C18 C 0.3939(10) 0.3390(6) 0.6702(2) 0.060(4) Uani 0.74(3) 1 d G U P B 1
H18 H 0.360354 0.357234 0.694700 0.072 Uiso 0.74(3) 1 calc R U P B 1
C19 C 0.2541(8) 0.3199(6) 0.6393(3) 0.070(4) Uani 0.74(3) 1 d G U P B 1
H19 H 0.127014 0.325291 0.643110 0.084 Uiso 0.74(3) 1 calc R U P B 1
C14' C 0.311(3) 0.3138(10) 0.5973(7) 0.032(6) Uani 0.26(3) 1 d G U P B 2
C15' C 0.500(3) 0.2998(8) 0.5965(7) 0.056(8) Uani 0.26(3) 1 d G U P B 2
H15' H 0.534870 0.277840 0.574598 0.067 Uiso 0.26(3) 1 calc R U P B 2
C16' C 0.636(2) 0.3187(8) 0.6283(9) 0.052(8) Uani 0.26(3) 1 d G U P B 2
H16' H 0.762598 0.309392 0.627774 0.062 Uiso 0.26(3) 1 calc R U P B 2
C17' C 0.584(2) 0.3516(9) 0.6610(7) 0.027(6) Uani 0.26(3) 1 d G U P B 2
C18' C 0.396(2) 0.3656(13) 0.6619(8) 0.052(7) Uani 0.26(3) 1 d G U P B 2
H18' H 0.360689 0.387597 0.683761 0.062 Uiso 0.26(3) 1 calc R U P B 2
C19' C 0.259(2) 0.3467(14) 0.6300(9) 0.090(13) Uani 0.26(3) 1 d G U P B 2
H19' H 0.132957 0.356046 0.630586 0.109 Uiso 0.26(3) 1 calc R U P B 2
C20 C 0.7345(7) 0.3597(4) 0.69619(19) 0.070(2) Uani 1 1 d . U . . .
C21 C 0.0407(10) 0.2411(3) 0.5816(2) 0.073(2) Uani 1 1 d . . . . .
C22 C 0.0759(13) 0.2142(5) 0.6224(3) 0.098(3) Uani 1 1 d . . . . .
H22A H 0.174679 0.219925 0.644421 0.118 Uiso 1 1 calc R U . . .
C23 C -0.0595(17) 0.1789(4) 0.6234(3) 0.098(3) Uani 1 1 d . . . . .
H23A H -0.071116 0.155959 0.646364 0.118 Uiso 1 1 calc R U . . .
C24 C -0.1836(12) 0.1825(3) 0.5828(2) 0.072(2) Uani 1 1 d . . . . .
Cd1 Cd 1.000000 0.4171(6) 0.750000 0.0402(18) Uani 0.45(4) 2 d S T P C 1
Cd2 Cd 0.4734(3) 0.45516(6) 0.75715(7) 0.0522(8) Uani 0.301(2) 1 d . . P C 1
N1 N -0.0325(8) 0.3005(2) 0.49687(18) 0.0660(14) Uani 1 1 d . . . . .
N2 N -0.1174(8) 0.2203(2) 0.55894(18) 0.0676(16) Uani 1 1 d . . . . .
H2A H -0.166873 0.230057 0.533177 0.081 Uiso 1 1 calc R U . . .
O3 O 0.9051(7) 0.3496(3) 0.6933(2) 0.099(2) Uani 1 1 d . . . . .
O4 O 0.6831(7) 0.3876(3) 0.72620(16) 0.0917(19) Uani 1 1 d . . . . .
Cd1' Cd 1.0257(8) 0.4000(7) 0.7470(2) 0.0390(18) Uani 0.274(19) 1 d . . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.24(2) . ?
C1 O1 1.293(16) . ?
C1 C2 1.497(18) . ?
C1 Cd1 2.71(2) 5_666 ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9599 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9600 . ?
C5 C6 1.3900 . ?
C5 C8 1.477(10) . ?
C6 C7 1.3900 . ?
C6 H6A 0.9601 . ?
C7 H7A 0.9600 . ?
O1 Cd2 2.314(8) 5_566 ?
O1 Cd2 2.355(8) 6_465 ?
O1 Cd1 2.570(14) 5_666 ?
O2 Cd1 2.234(18) 5_666 ?
C8 C24 1.339(12) 7_456 ?
C8 C9 1.411(11) . ?
C1' O1' 1.25(2) . ?
C1' O2' 1.26(2) . ?
C1' C2' 1.494(10) . ?
C2' C3' 1.3900 . ?
C2' C7' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3'A 0.9599 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9601 . ?
C5' C6' 1.3900 . ?
C5' C8' 1.732(14) . ?
C6' C7' 1.3900 . ?
C6' H6'A 0.9599 . ?
C7' H7'A 0.9601 . ?
O1' Cd1' 2.30(3) 5_666 ?
O1' Cd1' 2.45(2) 6_465 ?
C8' C24 1.339(12) 7_456 ?
C8' C9 1.411(11) . ?
C9 N1 1.373(11) . ?
C9 C10 1.480(13) . ?
C10 C11 1.326(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.417(13) . ?
C11 H11A 0.9300 . ?
C12 N1 1.365(9) . ?
C12 C13 1.398(12) . ?
C13 C21 1.400(13) . ?
C13 C14 1.467(9) . ?
C13 C14' 1.625(18) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 C17 1.3900 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C20 1.561(11) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C14' C15' 1.3900 . ?
C14' C19' 1.3900 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9300 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C20 1.445(17) . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9300 . ?
C19' H19' 0.9300 . ?
C20 O4 1.247(9) . ?
C20 O3 1.250(8) . ?
C20 Cd1' 2.531(13) 2_756 ?
C21 N2 1.372(9) . ?
C21 C22 1.421(12) . ?
C22 C23 1.343(16) . ?
C22 H22A 0.9300 . ?
C23 C24 1.439(11) . ?
C23 H23A 0.9300 . ?
C24 N2 1.343(10) . ?
Cd1 O4 2.424(7) . ?
Cd1 O4 2.424(7) 2_756 ?
Cd1 O3 2.521(13) . ?
Cd1 O3 2.521(13) 2_756 ?
Cd2 Cd2 0.598(2) 2_656 ?
Cd2 O4 2.190(7) 2_656 ?
Cd2 O4 2.559(6) . ?
N2 H2A 0.8600 . ?
O3 Cd1' 2.207(11) . ?
O3 Cd1' 2.254(14) 2_756 ?
O4 Cd1' 2.170(10) 2_756 ?
O4 Cd1' 2.473(7) . ?
Cd1' Cd1' 0.421(9) 2_756 ?

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
O2 C1 O1 124.1(17) . . ?
O2 C1 C2 116.6(12) . . ?
O1 C1 C2 119.3(16) . . ?
O2 C1 Cd1 54.4(10) . 5_666 ?
O1 C1 Cd1 69.8(9) . 5_666 ?
C2 C1 Cd1 170.3(11) . 5_666 ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 120.1(9) . . ?
C7 C2 C1 119.8(9) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 C8 121.9(6) . . ?
C4 C5 C8 118.1(6) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C1 O1 Cd2 134.2(8) . 5_566 ?
C1 O1 Cd2 141.2(8) . 6_465 ?
Cd2 O1 Cd2 14.69(8) 5_566 6_465 ?
C1 O1 Cd1 82.1(11) . 5_666 ?
Cd2 O1 Cd1 91.1(4) 5_566 5_666 ?
Cd2 O1 Cd1 104.3(4) 6_465 5_666 ?
C1 O2 Cd1 98.7(10) . 5_666 ?
C24 C8 C9 128.6(8) 7_456 . ?
C24 C8 C5 111.1(7) 7_456 . ?
C9 C8 C5 120.2(9) . . ?
O1' C1' O2' 132.6(17) . . ?
O1' C1' C2' 109.9(14) . . ?
O2' C1' C2' 117.4(13) . . ?
C3' C2' C7' 120.0 . . ?
C3' C2' C1' 118.6(7) . . ?
C7' C2' C1' 121.4(7) . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3'A 120.0 . . ?
C2' C3' H3'A 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' C8' 127.6(8) . . ?
C6' C5' C8' 112.1(8) . . ?
C7' C6' C5' 120.0 . . ?
C7' C6' H6'A 120.0 . . ?
C5' C6' H6'A 120.0 . . ?
C6' C7' C2' 120.0 . . ?
C6' C7' H7'A 120.0 . . ?
C2' C7' H7'A 120.0 . . ?
C1' O1' Cd1' 118.5(14) . 6_465 ?
Cd1' O1' Cd1' 9.5(2) 5_666 6_465 ?
C24 C8' C9 128.6(8) 7_456 . ?
C24 C8' C5' 128.5(8) 7_456 . ?
C9 C8' C5' 102.2(9) . . ?
N1 C9 C8 124.1(8) . . ?
N1 C9 C8' 124.1(8) . . ?
N1 C9 C10 109.3(7) . . ?
C8 C9 C10 126.7(9) . . ?
C8' C9 C10 126.7(9) . . ?
C11 C10 C9 104.1(9) . . ?
C11 C10 H10A 127.9 . . ?
C9 C10 H10A 127.9 . . ?
C10 C11 C12 111.0(8) . . ?
C10 C11 H11A 124.5 . . ?
C12 C11 H11A 124.5 . . ?
N1 C12 C13 125.2(8) . . ?
N1 C12 C11 108.6(8) . . ?
C13 C12 C11 126.1(7) . . ?
C12 C13 C21 125.6(6) . . ?
C12 C13 C14 124.0(10) . . ?
C21 C13 C14 110.4(9) . . ?
C12 C13 C14' 104.2(12) . . ?
C21 C13 C14' 128.8(11) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C13 122.5(6) . . ?
C19 C14 C13 116.7(6) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 117.7(5) . . ?
C16 C17 C20 121.7(5) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C15' C14' C19' 120.0 . . ?
C15' C14' C13 118.0(13) . . ?
C19' C14' C13 120.3(13) . . ?
C14' C15' C16' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C20 126.3(14) . . ?
C16' C17' C20 112.6(14) . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C18' C19' C14' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C14' C19' H19' 120.0 . . ?
O4 C20 O3 121.8(6) . . ?
O4 C20 C17' 111.8(10) . . ?
O3 C20 C17' 124.7(9) . . ?
O4 C20 C17 120.1(5) . . ?
O3 C20 C17 117.7(6) . . ?
O4 C20 Cd1' 59.0(4) . 2_756 ?
O3 C20 Cd1' 62.9(4) . 2_756 ?
C17 C20 Cd1' 174.6(8) . 2_756 ?
N2 C21 C13 127.7(6) . . ?
N2 C21 C22 107.3(9) . . ?
C13 C21 C22 125.0(7) . . ?
C23 C22 C21 107.5(7) . . ?
C23 C22 H22A 126.3 . . ?
C21 C22 H22A 126.3 . . ?
C22 C23 C24 108.5(9) . . ?
C22 C23 H23A 125.7 . . ?
C24 C23 H23A 125.7 . . ?
C8 C24 N2 125.9(7) 7_456 . ?
C8 C24 C23 127.4(9) 7_456 . ?
N2 C24 C23 106.6(8) . . ?
O2 Cd1 O2 77.5(10) 6_666 5_666 ?
O2 Cd1 O4 125.0(5) 6_666 . ?
O2 Cd1 O4 86.0(5) 5_666 . ?
O2 Cd1 O4 86.0(4) 6_666 2_756 ?
O2 Cd1 O4 125.0(5) 5_666 2_756 ?
O4 Cd1 O4 142.2(8) . 2_756 ?
O2 Cd1 O3 173.9(7) 6_666 . ?
O2 Cd1 O3 96.5(4) 5_666 . ?
O4 Cd1 O3 52.3(3) . . ?
O4 Cd1 O3 98.7(5) 2_756 . ?
O2 Cd1 O3 96.5(4) 6_666 2_756 ?
O2 Cd1 O3 173.9(7) 5_666 2_756 ?
O4 Cd1 O3 98.7(5) . 2_756 ?
O4 Cd1 O3 52.3(3) 2_756 2_756 ?
O3 Cd1 O3 89.5(6) . 2_756 ?
O2 Cd1 O1 84.9(6) 6_666 5_666 ?
O2 Cd1 O1 54.9(5) 5_666 5_666 ?
O4 Cd1 O1 126.1(2) . 5_666 ?
O4 Cd1 O1 71.7(2) 2_756 5_666 ?
O3 Cd1 O1 92.9(3) . 5_666 ?
O3 Cd1 O1 123.6(3) 2_756 5_666 ?
O2 Cd1 O1 54.9(5) 6_666 6_666 ?
O2 Cd1 O1 84.9(6) 5_666 6_666 ?
O4 Cd1 O1 71.7(2) . 6_666 ?
O4 Cd1 O1 126.1(2) 2_756 6_666 ?
O3 Cd1 O1 123.6(3) . 6_666 ?
O3 Cd1 O1 92.9(3) 2_756 6_666 ?
O1 Cd1 O1 129.6(8) 5_666 6_666 ?
Cd2 Cd2 O4 122.1(2) 2_656 2_656 ?
Cd2 Cd2 O1 86.6(6) 2_656 5_566 ?
O4 Cd2 O1 81.0(3) 2_656 5_566 ?
Cd2 Cd2 O1 78.8(6) 2_656 6_666 ?
O4 Cd2 O1 110.4(3) 2_656 6_666 ?
O1 Cd2 O1 164.69(14) 5_566 6_666 ?
Cd2 Cd2 O4 46.5(2) 2_656 . ?
O4 Cd2 O4 80.4(3) 2_656 . ?
O1 Cd2 O4 99.9(3) 5_566 . ?
O1 Cd2 O4 73.0(3) 6_666 . ?
C12 N1 C9 106.8(7) . . ?
C24 N2 C21 110.1(6) . . ?
C24 N2 H2A 124.9 . . ?
C21 N2 H2A 124.9 . . ?
C20 O3 Cd1' 97.5(5) . . ?
C20 O3 Cd1' 87.6(4) . 2_756 ?
C20 O3 Cd1 90.0(5) . . ?
C20 O4 Cd1' 91.5(5) . 2_756 ?
C20 O4 Cd2 147.0(6) . 2_656 ?
C20 O4 Cd1 94.6(4) . . ?
Cd2 O4 Cd1 98.2(4) 2_656 . ?
C20 O4 Cd1' 85.2(4) . . ?
Cd1' O4 Cd1' 7.2(3) 2_756 . ?
C20 O4 Cd2 153.8(5) . . ?
Cd2 O4 Cd2 11.43(6) 2_656 . ?
Cd1 O4 Cd2 102.7(4) . . ?
Cd1' Cd1' O3 91.0(15) 2_756 . ?
O4 Cd1' O3 118.1(7) 2_756 . ?
O4 Cd1' O3 59.1(4) 2_756 2_756 ?
O3 Cd1' O3 105.4(8) . 2_756 ?
O4 Cd1' O1' 113.6(9) 2_756 5_666 ?
O3 Cd1' O1' 83.0(9) . 5_666 ?
O3 Cd1' O1' 170.6(10) 2_756 5_666 ?
O4 Cd1' O1' 86.4(8) 2_756 6_666 ?
O3 Cd1' O1' 154.1(8) . 6_666 ?
O3 Cd1' O1' 78.7(8) 2_756 6_666 ?
Cd1' Cd1' O4 40.3(17) 2_756 . ?
O4 Cd1' O4 162.1(9) 2_756 . ?
O3 Cd1' O4 55.2(2) . . ?
O3 Cd1' O4 105.0(4) 2_756 . ?
O1' Cd1' O4 83.1(9) 5_666 . ?
O1' Cd1' O4 98.9(8) 6_666 . ?
O4 Cd1' C20 29.5(2) 2_756 2_756 ?
O3 Cd1' C20 115.4(8) . 2_756 ?
O3 Cd1' C20 29.6(2) 2_756 2_756 ?
O4 Cd1' C20 134.2(5) . 2_756 ?

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
O2 C1 C2 C3 -10.0(16) . . . . ?
O1 C1 C2 C3 169.9(9) . . . . ?
O2 C1 C2 C7 167.5(11) . . . . ?
O1 C1 C2 C7 -12.6(14) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 177.5(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C8 179.0(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C8 C5 C6 C7 -178.9(9) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -177.5(9) . . . . ?
O2 C1 O1 Cd2 87.5(19) . . . 5_566 ?
C2 C1 O1 Cd2 -92.4(17) . . . 5_566 ?
Cd1 C1 O1 Cd2 83.8(13) 5_666 . . 5_566 ?
O2 C1 O1 Cd2 106.8(19) . . . 6_465 ?
C2 C1 O1 Cd2 -73(2) . . . 6_465 ?
Cd1 C1 O1 Cd2 103.0(16) 5_666 . . 6_465 ?
O2 C1 O1 Cd1 3.8(15) . . . 5_666 ?
C2 C1 O1 Cd1 -176.1(11) . . . 5_666 ?
O1 C1 O2 Cd1 -4.3(17) . . . 5_666 ?
C2 C1 O2 Cd1 175.6(9) . . . 5_666 ?
C6 C5 C8 C24 57.8(9) . . . 7_456 ?
C4 C5 C8 C24 -121.2(7) . . . 7_456 ?
C6 C5 C8 C9 -118.1(9) . . . . ?
C4 C5 C8 C9 62.9(10) . . . . ?
O1' C1' C2' C3' 165.7(16) . . . . ?
O2' C1' C2' C3' -11(2) . . . . ?
O1' C1' C2' C7' -16(2) . . . . ?
O2' C1' C2' C7' 167.1(15) . . . . ?
C7' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C4' 178.2(15) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C3' C4' C5' C8' 173.6(13) . . . . ?
C4' C5' C6' C7' 0.0 . . . . ?
C8' C5' C6' C7' -174.5(12) . . . . ?
C5' C6' C7' C2' 0.0 . . . . ?
C3' C2' C7' C6' 0.0 . . . . ?
C1' C2' C7' C6' -178.2(15) . . . . ?
O2' C1' O1' Cd1' 17(4) . . . 5_666 ?
C2' C1' O1' Cd1' -159(2) . . . 5_666 ?
O2' C1' O1' Cd1' 14(3) . . . 6_465 ?
C2' C1' O1' Cd1' -162.0(17) . . . 6_465 ?
C4' C5' C8' C24 -99.1(13) . . . 7_456 ?
C6' C5' C8' C24 74.9(13) . . . 7_456 ?
C4' C5' C8' C9 71.5(11) . . . . ?
C6' C5' C8' C9 -114.5(10) . . . . ?
C24 C8 C9 N1 -1.6(14) 7_456 . . . ?
C5 C8 C9 N1 173.5(8) . . . . ?
C24 C8 C9 C10 178.3(10) 7_456 . . . ?
C5 C8 C9 C10 -6.6(14) . . . . ?
C24 C8' C9 N1 -1.6(14) 7_456 . . . ?
C5' C8' C9 N1 -172.2(8) . . . . ?
C24 C8' C9 C10 178.3(10) 7_456 . . . ?
C5' C8' C9 C10 7.7(13) . . . . ?
N1 C9 C10 C11 -4.6(12) . . . . ?
C8 C9 C10 C11 175.5(10) . . . . ?
C8' C9 C10 C11 175.5(10) . . . . ?
C9 C10 C11 C12 2.9(13) . . . . ?
C10 C11 C12 N1 -0.2(13) . . . . ?
C10 C11 C12 C13 -178.8(9) . . . . ?
N1 C12 C13 C21 1.3(12) . . . . ?
C11 C12 C13 C21 179.6(9) . . . . ?
N1 C12 C13 C14 -174.4(8) . . . . ?
C11 C12 C13 C14 3.9(13) . . . . ?
N1 C12 C13 C14' -166.1(10) . . . . ?
C11 C12 C13 C14' 12.2(13) . . . . ?
C12 C13 C14 C15 -70.6(11) . . . . ?
C21 C13 C14 C15 113.2(7) . . . . ?
C12 C13 C14 C19 99.4(9) . . . . ?
C21 C13 C14 C19 -76.8(9) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 169.7(11) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 -171.0(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 171.4(10) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C13 C14 C19 C18 -170.3(11) . . . . ?
C12 C13 C14' C15' -96.6(17) . . . . ?
C21 C13 C14' C15' 96.6(17) . . . . ?
C12 C13 C14' C19' 98.3(13) . . . . ?
C21 C13 C14' C19' -68.5(16) . . . . ?
C19' C14' C15' C16' 0.0 . . . . ?
C13 C14' C15' C16' -165.1(17) . . . . ?
C14' C15' C16' C17' 0.0 . . . . ?
C15' C16' C17' C18' 0.0 . . . . ?
C15' C16' C17' C20 168.6(15) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C20 C17' C18' C19' -166.9(17) . . . . ?
C17' C18' C19' C14' 0.0 . . . . ?
C15' C14' C19' C18' 0.0 . . . . ?
C13 C14' C19' C18' 164.8(17) . . . . ?
C18' C17' C20 O4 -9.5(18) . . . . ?
C16' C17' C20 O4 -177.2(12) . . . . ?
C18' C17' C20 O3 -175.1(15) . . . . ?
C16' C17' C20 O3 17(2) . . . . ?
C18' C17' C20 Cd1' -62(4) . . . 2_756 ?
C16' C17' C20 Cd1' 130(3) . . . 2_756 ?
C18 C17 C20 O4 2.1(13) . . . . ?
C16 C17 C20 O4 173.3(7) . . . . ?
C18 C17 C20 O3 174.8(8) . . . . ?
C16 C17 C20 O3 -14.0(12) . . . . ?
C12 C13 C21 N2 1.9(12) . . . . ?
C14 C13 C21 N2 178.1(7) . . . . ?
C14' C13 C21 N2 166.2(12) . . . . ?
C12 C13 C21 C22 -179.2(8) . . . . ?
C14 C13 C21 C22 -3.0(11) . . . . ?
C14' C13 C21 C22 -14.9(15) . . . . ?
N2 C21 C22 C23 -0.4(10) . . . . ?
C13 C21 C22 C23 -179.5(8) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C8 -176.2(9) . . . 7_456 ?
C22 C23 C24 N2 -0.2(10) . . . . ?
C13 C12 N1 C9 175.9(7) . . . . ?
C11 C12 N1 C9 -2.7(9) . . . . ?
C8 C9 N1 C12 -175.6(8) . . . . ?
C8' C9 N1 C12 -175.6(8) . . . . ?
C10 C9 N1 C12 4.5(10) . . . . ?
C8 C24 N2 C21 176.0(7) 7_456 . . . ?
C23 C24 N2 C21 -0.1(8) . . . . ?
C13 C21 N2 C24 179.4(7) . . . . ?
C22 C21 N2 C24 0.3(8) . . . . ?
O4 C20 O3 Cd1' -5.4(11) . . . . ?
C17' C20 O3 Cd1' 158.8(14) . . . . ?
Cd1' C20 O3 Cd1' -4.1(2) 2_756 . . . ?
O4 C20 O3 Cd1' -1.3(10) . . . 2_756 ?
C17' C20 O3 Cd1' 162.9(15) . . . 2_756 ?
O4 C20 O3 Cd1 -11.3(10) . . . . ?
C17 C20 O3 Cd1 176.1(9) . . . . ?
O3 C20 O4 Cd1' 1.4(11) . . . 2_756 ?
C17' C20 O4 Cd1' -164.7(12) . . . 2_756 ?
O3 C20 O4 Cd2 124.6(8) . . . 2_656 ?
C17 C20 O4 Cd2 -62.9(15) . . . 2_656 ?
O3 C20 O4 Cd1 11.8(10) . . . . ?
C17 C20 O4 Cd1 -175.7(10) . . . . ?
O3 C20 O4 Cd1' 4.8(10) . . . . ?
C17' C20 O4 Cd1' -161.2(12) . . . . ?
Cd1' C20 O4 Cd1' 3.44(19) 2_756 . . . ?
O3 C20 O4 Cd2 143.4(9) . . . . ?
C17 C20 O4 Cd2 -44.1(19) . . . . ?

_refine_diff_density_max         1.267
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.124



