# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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-4TPHAP-1
_database_code_depnum_ccdc_archive 'CCDC 2339307'
loop_
_audit_author_name
_audit_author_address
'Qiao Jiang'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_Cd-4TPHAP-1         
;
PROBLEM: Atom O4S       (Anion/Solvent) ADP max/min Ratio        5.4 prolat
RESPONSE:Since the suggested atom occupancy was 19 %, the ADP model would be not
property calculated.
;
_vrf_PLAT430_Cd-4TPHAP-1         
;
PROBLEM: Short Inter D...A Contact  O6S      ..N21      .       2.83 Ang.  
RESPONSE: The suggested contact was hydrogen bond between HAP core and methanol.
Therefore, this alert was reasonable.
;
# end Validation Reply Form
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Cd-4TPHAP-1
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C46.817 H34.451 Cd2 N18 O4, 2(Cl O4), 4.523(O), 4.857(C O), 2(C O0.333)'
_chemical_formula_sum            'C53.67 H34.45 Cd2 Cl2 N18 O22.05'
_chemical_formula_weight         1579.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         CdCHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.81030(10)
_cell_length_b                   12.5965(2)
_cell_length_c                   13.3862(2)
_cell_angle_alpha                80.3950(10)
_cell_angle_beta                 84.2250(10)
_cell_angle_gamma                78.4430(10)
_cell_volume                     1919.06(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22935
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.2640
_cell_measurement_theta_min      3.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.740
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish colourless'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             789
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.121
_diffrn_reflns_theta_min         4.555
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  26.00   0.50    0.05    --  -48.44  19.00-120.00   56
  2  ω    -27.00  24.00   0.50    0.05    --  -48.44  37.00 -30.00  102
  3  ω     -6.00  19.00   0.50    0.05    --  -48.44  19.00 -30.00   50
  4  ω     -6.00  24.00   0.50    0.05    --  -48.44  19.00   0.00   60
  5  ω     -6.00  20.00   0.50    0.05    --  -48.44  19.00 120.00   52
  6  ω     -6.00  24.00   0.50    0.05    --  -48.44  19.00 -90.00   60
  7  ω     32.00  79.00   0.50    0.10    --  102.75 -61.00 -60.00   94
  8  ω     33.00  64.00   0.50    0.10    --  102.75 -61.00 150.00   62
  9  ω     87.00 113.00   0.50    0.10    --  102.75 -77.00 -90.00   52
 10  ω     32.00  70.00   0.50    0.10    --  102.75 -77.00 -90.00   76
 11  ω     35.00  60.00   0.50    0.10    --  102.75 -61.00-180.00   50
 12  ω     58.00  84.00   0.50    0.10    --  102.75 -83.00-119.00   52
 13  ω     76.00 102.00   0.50    0.10    --  102.75-125.00-120.00   52
 14  ω     36.00  69.00   0.50    0.10    --  102.75-125.00-120.00   66
 15  ω     39.00  91.00   0.50    0.10    --  102.75-125.00-150.00  104
 16  ω     34.00 110.00   0.50    0.10    --  102.75-125.00  60.00  152
 17  ω     72.00  97.00   0.50    0.10    --  102.75-125.00  90.00   50
 18  ω     47.00  73.00   0.50    0.10    --  102.75-125.00 150.00   52
 19  ω     34.00 103.00   0.50    0.10    --  102.75-125.00 120.00  138
 20  ω     40.00 106.00   0.50    0.10    --  102.75 -98.00  99.88  132
 21  ω     31.00 103.00   0.50    0.10    --  102.75 -94.00 120.00  144
 22  ω     58.00 103.00   0.50    0.10    --  102.75 -94.00  60.00   90
 23  ω     61.00  96.00   0.50    0.10    --  102.75 -94.00 150.00   70
 24  ω     37.00  67.00   0.50    0.10    --  102.75 -94.00 -90.00   60
 25  ω     31.00  57.00   0.50    0.10    --  102.75 -94.00-150.00   52
 26  ω     61.00  88.00   0.50    0.10    --  102.75 -94.00-150.00   54
 27  ω    -23.00  58.00   0.50    0.05    --   48.44 -83.00-119.00  162
 28  ω     33.00 106.00   0.50    0.10    --  102.75 -94.00 -60.00  146
 29  ω     60.00  89.00   0.50    0.10    --  102.75 -94.00   0.00   58
 30  ω     98.00 173.00   0.50    0.10    --  102.75  30.00 -60.00  150
 31  ω     92.00 171.00   0.50    0.10    --  102.75  45.00 -30.00  158
 32  ω     94.00 159.00   0.50    0.10    --  102.75  45.00  60.00  130
 33  ω    144.00 169.00   0.50    0.10    --  102.75  30.00  30.00   50
 34  ω    136.00 165.00   0.50    0.10    --  102.75  77.00 120.00   58
 35  ω     92.00 174.00   0.50    0.10    --  102.75  45.00 150.00  164
 36  ω     86.00 111.00   0.50    0.10    --  102.75  77.00 120.00   50
 37  ω     40.00 116.00   0.50    0.05    --   48.44  37.00  30.00  152
 38  ω     94.00 119.00   0.50    0.10    --  102.75  30.00  30.00   50
 39  ω     85.00 174.00   0.50    0.10    --  102.75  83.00   2.00  178
 40  ω    -25.00   0.00   0.50    0.05    --   48.44 -19.00 -90.00   50
 41  ω    -25.00   0.00   0.50    0.05    --   48.44 -19.00 120.00   50
 42  ω   -125.00 -99.00   0.50    0.10    -- -102.00 143.00 126.98   52
 43  ω   -125.00 -94.00   0.50    0.10    -- -102.00 143.00 168.35   62
 44  ω    -60.00 -33.00   0.50    0.10    -- -102.00 143.00 168.35   54
 45  ω   -121.00 -89.00   0.50    0.10    -- -102.00 139.00 -13.12   64
 46  ω   -106.00 -80.00   0.50    0.10    -- -102.00 103.00  14.21   52
 47  ω    -59.00 -33.00   0.50    0.10    -- -102.00 103.00  14.21   52
 48  ω    -76.00 -44.00   0.50    0.10    -- -102.00  83.00   2.00   64
 49  ω    -62.00 -36.00   0.50    0.10    -- -102.00 107.00-110.68   52
 50  ω   -122.00 -83.00   0.50    0.10    -- -102.00 140.00-116.19   78
 51  ω   -107.00 -80.00   0.50    0.10    -- -102.00 107.00-110.68   54
 52  ω    -60.00 -31.00   0.50    0.10    -- -102.00  61.00-180.00   58
 53  ω    -73.00 -30.00   0.50    0.10    -- -102.00  61.00-150.00   86
 54  ω   -175.00-125.00   0.50    0.10    -- -102.00 -30.00 -60.00  100
 55  ω   -142.00 -80.00   0.50    0.10    -- -102.00 -83.00-119.00  124
 56  ω   -175.00 -92.00   0.50    0.10    -- -102.00 -30.00  90.00  166
 57  ω    -72.00  24.00   0.50    0.05    --  -48.44  83.00   2.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0034332000
_diffrn_orient_matrix_UB_12      -0.0999279000
_diffrn_orient_matrix_UB_13      -0.0534926000
_diffrn_orient_matrix_UB_21      0.0657298000
_diffrn_orient_matrix_UB_22      -0.0750005000
_diffrn_orient_matrix_UB_23      0.0870332000
_diffrn_orient_matrix_UB_31      -0.1161059000
_diffrn_orient_matrix_UB_32      -0.0182563000
_diffrn_orient_matrix_UB_33      0.0570447000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7231
_reflns_number_total             7898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.622
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7898
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.056
_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)+(0.1062P)²+1.5846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1500
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6S-C5S \\sim O4S-C3S
 with sigma of 0.02
 Cl38-O42 \\sim Cl38-O43
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9S \\sim O10S: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(O35) = Uanis(O33)
4. Others
 1*[Sof(O4W)]+1*[Sof(O6W)]+1*[Sof(O7W)]+1*[Sof(O5W)]=1 with esd of 0.01
 Sof(O1W)=1-FVAR(1)
 Sof(O2S)=Sof(C1S)=FVAR(1)
 Sof(O3W)=1-FVAR(2)
 Sof(O12S)=Sof(C11S)=FVAR(2)
 Sof(O4S)=Sof(C3S)=1-FVAR(3)
 Sof(O6S)=Sof(C5S)=FVAR(3)
 Sof(O33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(8)
 Sof(O35)=FVAR(8)
 Fixed Sof: O42(0.5) O8S(0.333333) C7S(0.333333) O2W(0.333333) O10S(0.333333)
 O43(0.5)
5.a Me refined with riding coordinates:
 C34(H34A,H34B,H34C)
5.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C28(H28), C18(H18), C7(H7), C17(H17), C14(H14), C24(H24), C4(H4),
 C27(H27), C3(H3), C15(H15), C25(H25)
5.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   mixed
_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 -0.24436(2) 0.75249(2) 1.02973(2) 0.02786(11) Uani 1 1 d . . . . .
Cl38 Cl 0.24032(10) 0.74735(9) 0.97417(10) 0.0549(3) Uani 1 1 d D . . . .
O36 O -0.3732(2) 0.6482(2) 1.0090(2) 0.0344(6) Uani 1 1 d . . . . .
H36 H -0.404(5) 0.623(5) 1.059(5) 0.052 Uiso 1 1 d . U . . .
N29 N 0.3522(3) 0.2171(2) 0.8075(2) 0.0296(6) Uani 1 1 d . . . . .
N31 N 0.2027(3) 0.3664(3) 0.8083(2) 0.0301(6) Uani 1 1 d . . . . .
N9 N 0.1788(3) 0.5077(3) 0.6611(2) 0.0322(6) Uani 1 1 d . . . . .
N11 N 0.3050(3) 0.4892(3) 0.5147(2) 0.0323(6) Uani 1 1 d . . . . .
O41 O 0.3101(3) 0.7990(3) 1.0233(3) 0.0616(9) Uani 1 1 d . . . . .
N19 N 0.4618(3) 0.3318(3) 0.5145(2) 0.0329(6) Uani 1 1 d . . . . .
N21 N 0.4871(3) 0.1995(3) 0.6602(2) 0.0322(6) Uani 1 1 d . . . . .
N26 N 0.6505(3) -0.1093(3) 0.9243(2) 0.0327(6) Uani 1 1 d . . . . .
N2 N -0.1156(3) 0.6554(3) 0.9235(2) 0.0302(6) Uani 1 1 d . . . . .
N16 N 0.5211(3) 0.5593(3) 0.1764(3) 0.0379(7) Uani 1 1 d . . . . .
O35 O -0.111(2) 0.8462(12) 1.055(2) 0.044(2) Uani 0.591(19) 1 d . . P A 1
C10 C 0.2690(3) 0.4497(3) 0.6097(3) 0.0292(7) Uani 1 1 d . . . . .
C8 C 0.1516(3) 0.4635(3) 0.7551(3) 0.0294(7) Uani 1 1 d . . . . .
C5 C 0.0561(3) 0.5295(3) 0.8121(3) 0.0303(7) Uani 1 1 d . . . . .
C30 C 0.2930(3) 0.3100(3) 0.7570(3) 0.0282(7) Uani 1 1 d . . . . .
C20 C 0.4262(3) 0.2920(3) 0.6092(3) 0.0302(7) Uani 1 1 d . . . . .
C6 C -0.0291(3) 0.4818(3) 0.8715(3) 0.0320(7) Uani 1 1 d . . . . .
H6 H -0.029356 0.405867 0.875577 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3273(3) 0.3490(3) 0.6577(3) 0.0293(7) Uani 1 1 d . . . . .
C22 C 0.4472(3) 0.1683(3) 0.7549(3) 0.0297(7) Uani 1 1 d . . . . .
C23 C 0.5161(3) 0.0690(3) 0.8118(3) 0.0314(7) Uani 1 1 d . . . . .
C12 C 0.3981(3) 0.4270(3) 0.4735(3) 0.0309(7) Uani 1 1 d . . . . .
C28 C 0.4645(3) -0.0109(3) 0.8719(3) 0.0318(7) Uani 1 1 d . . . . .
H28 H 0.382868 -0.005654 0.876185 0.038 Uiso 1 1 calc R U . . .
C18 C 0.5384(3) 0.4177(3) 0.3206(3) 0.0360(8) Uani 1 1 d . . . . .
H18 H 0.579731 0.349854 0.352423 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4393(3) 0.4714(3) 0.3691(3) 0.0325(7) Uani 1 1 d . . . . .
C7 C -0.1146(3) 0.5487(3) 0.9253(3) 0.0324(7) Uani 1 1 d . . . . .
H7 H -0.174320 0.516928 0.964628 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5764(4) 0.4644(4) 0.2249(3) 0.0383(8) Uani 1 1 d . . . . .
H17 H 0.644602 0.427355 0.192453 0.046 Uiso 1 1 calc R U . . .
O39 O 0.2837(4) 0.6330(3) 0.9831(4) 0.0780(13) Uani 1 1 d . . . . .
C14 C 0.3812(4) 0.5697(3) 0.3179(3) 0.0363(8) Uani 1 1 d . . . . .
H14 H 0.312743 0.608634 0.348344 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6365(3) 0.0570(3) 0.8063(4) 0.0427(10) Uani 1 1 d . . . . .
H24 H 0.674540 0.108923 0.763229 0.051 Uiso 1 1 calc R U . . .
C4 C 0.0528(3) 0.6408(3) 0.8076(3) 0.0364(8) Uani 1 1 d . . . . .
H4 H 0.108492 0.675706 0.765497 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5353(3) -0.0996(3) 0.9263(3) 0.0323(7) Uani 1 1 d . . . . .
H27 H 0.500182 -0.155568 0.966319 0.039 Uiso 1 1 calc R U . . .
C37 C -0.4087(4) 0.6264(4) 0.9171(3) 0.0424(9) Uani 1 1 d . . . . .
H37A H -0.370661 0.667344 0.859062 0.064 Uiso 1 1 calc R U . . .
H37B H -0.492966 0.649237 0.915300 0.064 Uiso 1 1 calc R U . . .
H37C H -0.387070 0.547788 0.913678 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0330(3) 0.7004(3) 0.8653(3) 0.0358(8) Uani 1 1 d . . . . .
H3 H -0.033406 0.776216 0.863616 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4249(4) 0.6102(3) 0.2214(3) 0.0392(8) Uani 1 1 d . . . . .
H15 H 0.384385 0.676729 0.186571 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6993(3) -0.0320(4) 0.8646(4) 0.0433(10) Uani 1 1 d . . . . .
H25 H 0.781031 -0.038656 0.862291 0.052 Uiso 1 1 calc R U . . .
O40 O 0.1262(4) 0.7567(5) 1.0246(6) 0.114(2) Uani 1 1 d . . . B 1
O42 O 0.2089(15) 0.8045(13) 0.8765(11) 0.094(5) Uani 0.5 1 d D . P B 1
O3W O 0.052(2) 0.2877(16) 0.624(2) 0.225(14) Uani 0.558(13) 1 d . . P C 2
O4W O -0.1673(12) 0.9913(9) 1.1850(9) 0.044(4) Uani 0.252(14) 1 d . . P D 1
O6W O -0.2249(17) 0.8741(17) 1.3605(12) 0.066(7) Uani 0.229(16) 1 d . . P E 2
O7W O -0.2249(18) 0.9653(18) 1.319(2) 0.168(15) Uani 0.40(2) 1 d . . P F 3
O5W O -0.132(2) 0.912(2) 1.2414(19) 0.051(9) Uani 0.148(14) 1 d . . P G 4
O2S O 0.9529(9) -0.0275(10) 0.7514(9) 0.123(4) Uani 0.653(13) 1 d . . P H 1
C1S C 0.9558(11) -0.0521(11) 0.6487(9) 0.092(4) Uani 0.653(13) 1 d . . P H 1
O8S O 0.322(2) 0.109(2) 0.4482(16) 0.133(8) Uani 0.3333 1 d . . P I 1
C7S C 0.426(3) 0.121(2) 0.384(2) 0.103(9) Uani 0.3333 1 d . . P I 1
O6S O 0.7058(9) 0.1289(8) 0.5615(8) 0.210(8) Uani 0.809(10) 1 d D . P J 1
C5S C 0.7645(9) 0.2099(8) 0.4884(8) 0.093(3) Uani 0.809(10) 1 d D . P J 1
O12S O 0.0068(10) 0.2360(9) 0.7690(10) 0.086(4) Uani 0.442(13) 1 d . . P C 1
C11S C -0.0944(18) 0.235(3) 0.743(2) 0.20(2) Uani 0.442(13) 1 d . . P C 1
O2W O 0.282(3) 0.2116(19) 0.310(2) 0.183(16) Uani 0.3333 1 d . . P K 1
O33 O -0.123(3) 0.8727(18) 1.052(4) 0.044(2) Uani 0.409(19) 1 d . . P A 2
C34 C -0.0906(13) 0.9530(10) 1.0341(13) 0.064(5) Uani 0.409(19) 1 d . . P A 2
H34A H -0.027612 0.950745 1.077257 0.096 Uiso 0.409(19) 1 calc R U P A 2
H34B H -0.062075 0.964564 0.962570 0.096 Uiso 0.409(19) 1 calc R U P A 2
H34C H -0.154193 1.013327 1.047211 0.096 Uiso 0.409(19) 1 calc R U P A 2
O4S O 1.004(3) 0.344(2) 0.453(2) 0.16(2) Uani 0.191(10) 1 d D . P J 3
C3S C 0.904(3) 0.283(2) 0.453(2) 0.077(12) Uani 0.191(10) 1 d D . P J 3
C9S C 0.1939(11) 0.2843(11) 0.4629(10) 0.128(4) Uani 1 1 d . U . L 2
O10S O 0.169(3) 0.338(3) 0.369(2) 0.234(18) Uani 0.3333 1 d . U P L 2
O1W O 0.8540(16) -0.0490(11) 0.6610(15) 0.100(7) Uani 0.347(13) 1 d . . P H 2
O43 O 0.2684(16) 0.7781(13) 0.8658(9) 0.101(6) Uani 0.5 1 d D . P B 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
Cd1 O36 2.265(3) . ?
Cd1 N29 2.458(3) 2_567 ?
Cd1 N31 2.454(3) 2_567 ?
Cd1 N26 2.287(3) 1_465 ?
Cd1 N2 2.286(3) . ?
Cd1 O35 2.23(3) . ?
Cd1 O33 2.35(4) . ?
Cl38 O41 1.415(4) . ?
Cl38 O39 1.419(4) . ?
Cl38 O40 1.437(6) . ?
Cl38 O42 1.429(11) . ?
Cl38 O43 1.461(12) . ?
O36 H36 0.78(6) . ?
O36 C37 1.423(5) . ?
N29 C30 1.349(5) . ?
N29 C22 1.357(5) . ?
N31 C8 1.366(5) . ?
N31 C30 1.352(5) . ?
N9 C10 1.360(5) . ?
N9 C8 1.324(5) . ?
N11 C10 1.344(5) . ?
N11 C12 1.343(5) . ?
N19 C20 1.341(5) . ?
N19 C12 1.345(5) . ?
N21 C20 1.356(5) . ?
N21 C22 1.331(5) . ?
N26 C27 1.339(5) . ?
N26 C25 1.338(5) . ?
N2 C7 1.339(5) . ?
N2 C3 1.342(5) . ?
N16 C17 1.338(6) . ?
N16 C15 1.328(6) . ?
C10 C32 1.402(5) . ?
C8 C5 1.486(5) . ?
C5 C6 1.388(5) . ?
C5 C4 1.386(5) . ?
C30 C32 1.388(5) . ?
C20 C32 1.402(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C22 C23 1.485(5) . ?
C23 C28 1.382(5) . ?
C23 C24 1.395(5) . ?
C12 C13 1.488(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.398(5) . ?
C18 H18 0.9500 . ?
C18 C13 1.388(6) . ?
C18 C17 1.387(6) . ?
C13 C14 1.394(6) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.385(5) . ?
C27 H27 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C3 H3 0.9500 . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
O2S C1S 1.454(18) . ?
O8S C7S 1.45(3) . ?
O6S C5S 1.515(13) . ?
O12S C11S 1.28(2) . ?
O33 C34 1.13(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O4S C3S 1.54(2) . ?
C9S O10S 1.35(2) . ?

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
O36 Cd1 N29 87.38(10) . 2_567 ?
O36 Cd1 N31 88.01(10) . 2_567 ?
O36 Cd1 N26 87.02(11) . 1_465 ?
O36 Cd1 N2 87.75(11) . . ?
O36 Cd1 O33 175.4(7) . . ?
N31 Cd1 N29 56.08(10) 2_567 2_567 ?
N26 Cd1 N29 99.35(11) 1_465 2_567 ?
N26 Cd1 N31 155.14(11) 1_465 2_567 ?
N26 Cd1 O33 89.5(8) 1_465 . ?
N2 Cd1 N29 155.02(11) . 2_567 ?
N2 Cd1 N31 99.27(10) . 2_567 ?
N2 Cd1 N26 104.85(11) . 1_465 ?
N2 Cd1 O33 96.0(10) . . ?
O35 Cd1 O36 176.6(5) . . ?
O35 Cd1 N29 92.5(8) . 2_567 ?
O35 Cd1 N31 89.1(7) . 2_567 ?
O35 Cd1 N26 96.4(5) . 1_465 ?
O35 Cd1 N2 90.9(7) . . ?
O41 Cl38 O39 110.7(3) . . ?
O41 Cl38 O40 109.9(3) . . ?
O41 Cl38 O42 114.0(8) . . ?
O41 Cl38 O43 105.0(8) . . ?
O39 Cl38 O40 104.8(3) . . ?
O39 Cl38 O42 117.8(8) . . ?
O39 Cl38 O43 99.2(6) . . ?
O42 Cl38 O40 98.2(8) . . ?
Cd1 O36 H36 116(4) . . ?
C37 O36 Cd1 128.7(3) . . ?
C37 O36 H36 116(4) . . ?
C30 N29 Cd1 92.9(2) . 2_567 ?
C30 N29 C22 115.0(3) . . ?
C22 N29 Cd1 150.0(2) . 2_567 ?
C8 N31 Cd1 150.5(2) . 2_567 ?
C30 N31 Cd1 93.1(2) . 2_567 ?
C30 N31 C8 114.5(3) . . ?
C8 N9 C10 116.6(3) . . ?
C12 N11 C10 115.5(3) . . ?
C20 N19 C12 115.6(3) . . ?
C22 N21 C20 116.5(3) . . ?
C27 N26 Cd1 119.9(2) . 1_645 ?
C25 N26 Cd1 122.0(3) . 1_645 ?
C25 N26 C27 117.9(3) . . ?
C7 N2 Cd1 120.0(2) . . ?
C7 N2 C3 118.3(3) . . ?
C3 N2 Cd1 121.4(3) . . ?
C15 N16 C17 118.5(3) . . ?
N9 C10 C32 119.3(3) . . ?
N11 C10 N9 121.0(3) . . ?
N11 C10 C32 119.7(3) . . ?
N31 C8 C5 115.3(3) . . ?
N9 C8 N31 128.4(3) . . ?
N9 C8 C5 116.2(3) . . ?
C6 C5 C8 121.5(3) . . ?
C4 C5 C8 119.5(3) . . ?
C4 C5 C6 119.0(3) . . ?
N29 C30 N31 117.5(3) . . ?
N29 C30 C32 121.1(3) . . ?
N31 C30 C32 121.3(3) . . ?
N19 C20 N21 120.8(3) . . ?
N19 C20 C32 119.7(3) . . ?
N21 C20 C32 119.5(3) . . ?
C5 C6 H6 120.9 . . ?
C5 C6 C7 118.3(3) . . ?
C7 C6 H6 120.9 . . ?
C10 C32 C20 120.3(3) . . ?
C30 C32 C10 119.8(3) . . ?
C30 C32 C20 119.7(3) . . ?
N29 C22 C23 115.3(3) . . ?
N21 C22 N29 128.2(3) . . ?
N21 C22 C23 116.5(3) . . ?
C28 C23 C22 122.0(3) . . ?
C28 C23 C24 118.8(3) . . ?
C24 C23 C22 119.2(3) . . ?
N11 C12 N19 129.1(3) . . ?
N11 C12 C13 115.6(3) . . ?
N19 C12 C13 115.2(3) . . ?
C23 C28 H28 120.8 . . ?
C23 C28 C27 118.4(3) . . ?
C27 C28 H28 120.8 . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C13 119.1(4) . . ?
C18 C13 C12 121.0(3) . . ?
C18 C13 C14 117.9(3) . . ?
C14 C13 C12 121.1(3) . . ?
N2 C7 C6 122.7(3) . . ?
N2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N16 C17 C18 122.9(4) . . ?
N16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.6 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
N26 C27 C28 122.9(3) . . ?
N26 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
O36 C37 H37A 109.5 . . ?
O36 C37 H37B 109.5 . . ?
O36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C3 C4 122.6(4) . . ?
N2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
N16 C15 C14 122.5(4) . . ?
N16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N26 C25 C24 123.1(4) . . ?
N26 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C34 O33 Cd1 153(3) . . ?
O33 C34 H34A 109.5 . . ?
O33 C34 H34B 109.5 . . ?
O33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
Cd1 N29 C30 N31 -6.4(3) 2_567 . . . ?
Cd1 N29 C30 C32 170.3(3) 2_567 . . . ?
Cd1 N29 C22 N21 -158.4(3) 2_567 . . . ?
Cd1 N29 C22 C23 20.1(7) 2_567 . . . ?
Cd1 N31 C8 N9 158.1(4) 2_567 . . . ?
Cd1 N31 C8 C5 -19.3(7) 2_567 . . . ?
Cd1 N31 C30 N29 6.4(3) 2_567 . . . ?
Cd1 N31 C30 C32 -170.3(3) 2_567 . . . ?
Cd1 N26 C27 C28 173.1(3) 1_645 . . . ?
Cd1 N26 C25 C24 -174.8(4) 1_645 . . . ?
Cd1 N2 C7 C6 -172.0(3) . . . . ?
Cd1 N2 C3 C4 173.8(3) . . . . ?
N29 C30 C32 C10 -175.5(3) . . . . ?
N29 C30 C32 C20 -0.9(5) . . . . ?
N29 C22 C23 C28 43.8(5) . . . . ?
N29 C22 C23 C24 -134.9(4) . . . . ?
N31 C8 C5 C6 -45.0(5) . . . . ?
N31 C8 C5 C4 133.8(4) . . . . ?
N31 C30 C32 C10 1.1(5) . . . . ?
N31 C30 C32 C20 175.7(3) . . . . ?
N9 C10 C32 C30 -0.4(5) . . . . ?
N9 C10 C32 C20 -174.9(3) . . . . ?
N9 C8 C5 C6 137.3(4) . . . . ?
N9 C8 C5 C4 -44.0(5) . . . . ?
N11 C10 C32 C30 177.7(3) . . . . ?
N11 C10 C32 C20 3.2(5) . . . . ?
N11 C12 C13 C18 176.5(4) . . . . ?
N11 C12 C13 C14 -1.9(5) . . . . ?
N19 C20 C32 C10 -3.1(5) . . . . ?
N19 C20 C32 C30 -177.6(3) . . . . ?
N19 C12 C13 C18 -1.5(5) . . . . ?
N19 C12 C13 C14 -179.9(4) . . . . ?
N21 C20 C32 C10 174.4(3) . . . . ?
N21 C20 C32 C30 -0.2(5) . . . . ?
N21 C22 C23 C28 -137.5(4) . . . . ?
N21 C22 C23 C24 43.8(5) . . . . ?
C10 N9 C8 N31 0.2(6) . . . . ?
C10 N9 C8 C5 177.7(3) . . . . ?
C10 N11 C12 N19 -1.3(6) . . . . ?
C10 N11 C12 C13 -179.0(3) . . . . ?
C8 N31 C30 N29 175.6(3) . . . . ?
C8 N31 C30 C32 -1.1(5) . . . . ?
C8 N9 C10 N11 -178.3(3) . . . . ?
C8 N9 C10 C32 -0.3(5) . . . . ?
C8 C5 C6 C7 178.2(3) . . . . ?
C8 C5 C4 C3 -176.5(4) . . . . ?
C5 C6 C7 N2 -1.7(6) . . . . ?
C5 C4 C3 N2 -2.0(6) . . . . ?
C30 N29 C22 N21 -1.4(6) . . . . ?
C30 N29 C22 C23 177.1(3) . . . . ?
C30 N31 C8 N9 0.5(6) . . . . ?
C30 N31 C8 C5 -177.0(3) . . . . ?
C20 N19 C12 N11 1.4(6) . . . . ?
C20 N19 C12 C13 179.1(3) . . . . ?
C20 N21 C22 N29 0.4(6) . . . . ?
C20 N21 C22 C23 -178.1(3) . . . . ?
C6 C5 C4 C3 2.3(6) . . . . ?
C22 N29 C30 N31 -175.1(3) . . . . ?
C22 N29 C30 C32 1.6(5) . . . . ?
C22 N21 C20 N19 177.9(3) . . . . ?
C22 N21 C20 C32 0.4(5) . . . . ?
C22 C23 C28 C27 -177.4(4) . . . . ?
C22 C23 C24 C25 175.8(4) . . . . ?
C23 C28 C27 N26 1.5(6) . . . . ?
C23 C24 C25 N26 2.0(8) . . . . ?
C12 N11 C10 N9 177.0(3) . . . . ?
C12 N11 C10 C32 -1.1(5) . . . . ?
C12 N19 C20 N21 -176.5(3) . . . . ?
C12 N19 C20 C32 0.9(5) . . . . ?
C12 C13 C14 C15 177.9(4) . . . . ?
C28 C23 C24 C25 -2.8(7) . . . . ?
C18 C13 C14 C15 -0.5(6) . . . . ?
C13 C18 C17 N16 -0.5(6) . . . . ?
C13 C14 C15 N16 -0.8(6) . . . . ?
C7 N2 C3 C4 -0.2(6) . . . . ?
C17 N16 C15 C14 1.4(6) . . . . ?
C17 C18 C13 C12 -177.3(4) . . . . ?
C17 C18 C13 C14 1.1(6) . . . . ?
C24 C23 C28 C27 1.2(6) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C27 N26 C25 C24 0.7(7) . . . . ?
C3 N2 C7 C6 2.0(6) . . . . ?
C15 N16 C17 C18 -0.8(6) . . . . ?
C25 N26 C27 C28 -2.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.497
_oxdiff_exptl_absorpt_empirical_full_min 0.739
####################################################################### 
# 
# 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-4TPHAP-2
_database_code_depnum_ccdc_archive 'CCDC 2339308'
loop_
_audit_author_name
_audit_author_address
'Qiao Jiang'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-07-10 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT260_Cd-4TPHAP-2         
;
PROBLEM: Large Average Ueq of Residue Including       O8W      0.344 Check 
RESPONSE: This oxygen atom should be separate to disordered waters, but the
atom position was almost overlapped. Therefore, it was difficult to model 
properly.
;
_vrf_PLAT306_Cd-4TPHAP-2         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O8W Check 
RESPONSE:  The suggested oxygen atom is component of the water in the pore 
of the framework. Since it was difficult to determine static position of 
the hydrogen atoms of the water without clear interactions, the model have 
no hydrogens.
;
_vrf_PLAT315_Cd-4TPHAP-2         
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).        C9S Check 
RESPONSE:  The suggested carbon atom is component of the methanol in the 
pore of the framework. Since it was difficult to determine static position 
of the hydrogen atoms of the water without clear interactions, the model have 
no hydrogens.
;
_vrf_PLAT430_Cd-4TPHAP-2         
;
PROBLEM: Short Inter D...A Contact  O1W      ..O4L      .       2.77 Ang.  
RESPONSE: The suggested contact must be hydrogen bonding. Since the hydrogen
atoms of solvents inside pores were not modeled, this alert was not avoidable.
;
# end Validation Reply Form

_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Cd-4TPHAP
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45.495 H31.486 Cd N18 O3, 10.17(O), 3.726(C O)'
_chemical_formula_sum            'C49.22 H31.49 Cd N18 O16.90'
_chemical_formula_weight         1257.77
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CdCHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   30.3621(3)
_cell_length_b                   7.96360(10)
_cell_length_c                   28.1930(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6816.83(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17164
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.9210
_cell_measurement_theta_min      2.8360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.180
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish colourless'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36119
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.102
_diffrn_reflns_theta_min         5.536
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 106.00   0.50    0.48    --  102.75-125.00-180.00  144
  2  ω     40.00 106.00   0.50    0.48    --  102.75 -94.00  90.00  132
  3  ω     -6.00  26.00   0.50    0.48    --  -48.44  19.00  60.00   64
  4  ω     -4.00  26.00   0.50    0.48    --  -48.44  19.00  30.00   60
  5  ω    -60.00  24.00   0.50    0.48    --  -48.44  68.00 -81.00  168
  6  ω    -68.00 -43.00   0.50    0.48    -- -102.00  61.00-120.00   50
  7  ω    -74.00 -49.00   0.50    0.48    -- -102.00  61.00 -90.00   50
  8  ω    -74.00 -49.00   0.50    0.48    -- -102.00  61.00  30.00   50
  9  ω    -60.00 -31.00   0.50    0.48    -- -102.00  61.00 120.00   58
 10  ω   -174.00 -95.00   0.50    0.48    -- -102.00 -73.00 -87.00  158
 11  ω     31.00  67.00   0.50    0.48    --  102.75 -61.00-150.00   72
 12  ω     44.00 102.00   0.50    0.48    --  102.75 -80.00  30.00  116
 13  ω    -22.00   6.00   0.50    0.48    --   48.44 -19.00 150.00   56
 14  ω     34.00  78.00   0.50    0.48    --  102.75 -61.00  60.00   88
 15  ω     46.00  71.00   0.50    0.48    --  102.75 -68.00 145.00   50
 16  ω    117.00 167.00   0.50    0.48    --  102.75  45.00  90.00  100
 17  ω    138.00 172.00   0.50    0.48    --  102.75  61.00  60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0019320000
_diffrn_orient_matrix_UB_12      0.1450737000
_diffrn_orient_matrix_UB_13      0.0360782000
_diffrn_orient_matrix_UB_21      -0.0435370000
_diffrn_orient_matrix_UB_22      -0.0608014000
_diffrn_orient_matrix_UB_23      0.0222071000
_diffrn_orient_matrix_UB_31      0.0260274000
_diffrn_orient_matrix_UB_32      -0.1124712000
_diffrn_orient_matrix_UB_33      0.0345215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.525
_reflns_Friedel_fraction_full    0.593
_reflns_Friedel_fraction_max     0.538
_reflns_number_gt                9490
_reflns_number_total             10872
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 2844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         10872
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.035
_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)+(0.1209P)²+1.1780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O1L-H1L
 0.87 with sigma of 0.01
 C2L-H1L
 1.874078 with sigma of 0.02
 Cd1-H1L
 2.873715 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O8W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O16W) \\sim Ueq, Uanis(O12W) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(C2C)=Sof(H2C)=Sof(C3C)=Sof(H3C)=Sof(C5C)=Sof(H5C)=Sof(C6C)=Sof(H6C)=
 Sof(O3W)=Sof(O6W)=Sof(O12W)=1-FVAR(1)
 Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=
 Sof(O2W)=Sof(O7W)=Sof(O9W)=FVAR(1)
 Sof(O11W)=1-FVAR(2)
 Sof(C5S)=Sof(O6S)=FVAR(2)
 Sof(O20W)=1-FVAR(3)
 Sof(C1S)=Sof(O2S)=FVAR(3)
 Sof(C5L)=Sof(H5LA)=Sof(H5LB)=Sof(H5LC)=Sof(O21W)=Sof(O18W)=1-FVAR(4)
 Sof(O1W)=Sof(O19W)=FVAR(4)
 Sof(C3S)=Sof(O4S)=FVAR(5)
 Sof(C7S)=Sof(O8S)=FVAR(6)
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=1-FVAR(7)
 Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=
 Sof(H27A)=FVAR(7)
 Fixed Sof: O10W(0.25) O16W(0.25) O17W(0.25)
5.a Rotating group:
 O3L(H3LA,H3LB)
5.b Me refined with riding coordinates:
 C2L(H2LA,H2LB,H2LC)
5.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C13A(H13A), C14A(H14A), C16A(H16A),
 C17A(H17A), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C2B(H2B), C3B(H3B),
  C5B(H5B), C6B(H6B), C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B),
 C23B(H23B), C24B(H24B), C26B(H26B), C27B(H27B), C2C(H2C), C3C(H3C), C5C(H5C),
 C6C(H6C), C1(H1), C2(H2), C3(H3), C4(H4)
5.d Idealised Me refined as rotating group:
 C5L(H5LA,H5LB,H5LC)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37692(2) 0.91536(5) 0.26345(3) 0.04518(14) Uani 1 1 d D . . . .
N1A N 0.42185(19) 0.6919(7) 0.28702(19) 0.0491(12) Uani 1 1 d . . . . .
C2A C 0.4139(2) 0.6160(11) 0.3289(3) 0.0593(18) Uani 1 1 d . . . . .
H2A H 0.386696 0.637582 0.344404 0.071 Uiso 1 1 calc R U . . .
C3A C 0.4435(2) 0.5084(11) 0.3502(3) 0.0597(17) Uani 1 1 d . . . . .
H3A H 0.436482 0.458998 0.379914 0.072 Uiso 1 1 calc R U . . .
C4A C 0.4829(2) 0.4723(8) 0.3287(2) 0.0481(14) Uani 1 1 d . . . . .
C5A C 0.4913(2) 0.5476(8) 0.2847(2) 0.0488(14) Uani 1 1 d . . . . .
H5A H 0.518020 0.525917 0.268231 0.059 Uiso 1 1 calc R U . . .
C6A C 0.4597(2) 0.6548(7) 0.2657(3) 0.0495(12) Uani 1 1 d . . . . .
H6A H 0.465525 0.704468 0.235734 0.059 Uiso 1 1 calc R U . . .
C7A C 0.5166(2) 0.3682(8) 0.3522(2) 0.0473(14) Uani 1 1 d . . . . .
N8A N 0.51129(19) 0.3447(7) 0.39885(19) 0.0486(12) Uani 1 1 d . . . . .
C9A C 0.5430(2) 0.2495(7) 0.4202(2) 0.0472(13) Uani 1 1 d . . . . .
N10A N 0.5395(2) 0.2143(7) 0.4672(2) 0.0532(13) Uani 1 1 d . . . . .
C11A C 0.5712(3) 0.1162(8) 0.4845(3) 0.0513(17) Uani 1 1 d . . . . .
C12A C 0.5667(3) 0.0713(8) 0.5362(3) 0.060(2) Uani 1 1 d . . . . .
C13A C 0.5402(3) 0.1611(12) 0.5655(3) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.523379 0.252709 0.553811 0.081 Uiso 1 1 calc R U . . .
C14A C 0.5381(3) 0.1167(12) 0.6124(3) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.519990 0.181977 0.632757 0.084 Uiso 1 1 calc R U . . .
N15A N 0.5597(3) -0.0108(9) 0.6313(2) 0.075(2) Uani 1 1 d . . . . .
C16A C 0.5859(7) -0.0961(12) 0.6017(4) 0.123(6) Uani 1 1 d . . . . .
H16A H 0.602733 -0.186067 0.614351 0.148 Uiso 1 1 calc R U . . .
C17A C 0.5898(6) -0.0614(11) 0.5540(3) 0.108(5) Uani 1 1 d . . . . .
H17A H 0.608051 -0.127988 0.534143 0.130 Uiso 1 1 calc R U . . .
N18A N 0.6068(2) 0.0550(7) 0.4631(2) 0.0575(15) Uani 1 1 d . . . . .
C19A C 0.6106(3) 0.0883(7) 0.4161(3) 0.0525(16) Uani 1 1 d . . . . .
N20A N 0.6440(2) 0.0264(7) 0.3902(2) 0.0556(14) Uani 1 1 d . . . . .
C21A C 0.6429(2) 0.0595(8) 0.3440(3) 0.0539(16) Uani 1 1 d . . . . .
C22A C 0.6799(2) -0.0133(9) 0.3151(3) 0.0608(18) Uani 1 1 d . . . . .
C23A C 0.7149(6) -0.086(2) 0.3455(9) 0.050(5) Uani 0.40(3) 1 d . . P A 1
H23A H 0.713151 -0.094082 0.379074 0.060 Uiso 0.40(3) 1 calc R U P A 1
C24A C 0.7502(7) -0.141(3) 0.3192(9) 0.060(6) Uani 0.40(3) 1 d . . P A 1
H24A H 0.775072 -0.185155 0.335552 0.072 Uiso 0.40(3) 1 calc R U P A 1
N25A N 0.7516(2) -0.1354(8) 0.2641(4) 0.0757(17) Uani 1 1 d . . . . .
C26A C 0.7180(9) -0.076(4) 0.2494(11) 0.067(7) Uani 0.40(3) 1 d . . P A 1
H26A H 0.717657 -0.064341 0.215825 0.081 Uiso 0.40(3) 1 calc R U P A 1
C27A C 0.6793(8) -0.021(3) 0.2708(8) 0.059(5) Uani 0.40(3) 1 d . . P A 1
H27A H 0.654000 0.008734 0.252871 0.070 Uiso 0.40(3) 1 calc R U P A 1
N28A N 0.6136(2) 0.1513(7) 0.3193(2) 0.0524(13) Uani 1 1 d . . . . .
C29A C 0.5800(2) 0.2183(8) 0.3448(2) 0.0490(14) Uani 1 1 d . . . . .
N30A N 0.54886(19) 0.3094(6) 0.32370(19) 0.0480(12) Uani 1 1 d . . . . .
C31A C 0.5784(2) 0.1877(7) 0.3941(2) 0.0482(14) Uani 1 1 d . . . . .
N1B N 0.31811(18) 0.8178(7) 0.30949(18) 0.0483(12) Uani 1 1 d . . . . .
C2B C 0.3190(5) 0.838(3) 0.3577(5) 0.075(5) Uani 0.656(12) 1 d . . P B 1
H2B H 0.343406 0.895692 0.371129 0.090 Uiso 0.656(12) 1 calc R U P B 1
C3B C 0.2860(5) 0.780(2) 0.3884(4) 0.060(3) Uani 0.656(12) 1 d . . P B 1
H3B H 0.287637 0.797892 0.421659 0.072 Uiso 0.656(12) 1 calc R U P B 1
C4B C 0.2511(2) 0.6949(7) 0.3683(2) 0.0424(12) Uani 1 1 d . . . . .
C5B C 0.2496(7) 0.668(2) 0.3209(5) 0.065(4) Uani 0.656(12) 1 d . . P B 1
H5B H 0.225420 0.611914 0.306516 0.078 Uiso 0.656(12) 1 calc R U P B 1
C6B C 0.2852(6) 0.725(2) 0.2944(5) 0.056(4) Uani 0.656(12) 1 d . . P B 1
H6B H 0.285814 0.692990 0.261889 0.067 Uiso 0.656(12) 1 calc R U P B 1
C7B C 0.2146(2) 0.6350(8) 0.4001(2) 0.0431(12) Uani 1 1 d . . . . .
N8B N 0.21876(17) 0.6807(6) 0.44590(17) 0.0420(10) Uani 1 1 d . . . . .
C9B C 0.1857(2) 0.6289(8) 0.4743(2) 0.0405(12) Uani 1 1 d . . . . .
N10B N 0.18600(17) 0.6716(6) 0.52102(17) 0.0423(10) Uani 1 1 d . . . . .
C11B C 0.15140(19) 0.6162(8) 0.5461(2) 0.0397(12) Uani 1 1 d . . . . .
C12B C 0.14958(18) 0.6725(8) 0.5967(2) 0.0408(12) Uani 1 1 d . . . . .
C13B C 0.1753(3) 0.8031(12) 0.6135(3) 0.076(3) Uani 1 1 d . . . . .
H13B H 0.196489 0.853616 0.593210 0.091 Uiso 1 1 calc R U . . .
C14B C 0.1704(4) 0.8612(14) 0.6598(3) 0.082(3) Uani 1 1 d . . . . .
H14B H 0.187174 0.955297 0.669908 0.099 Uiso 1 1 calc R U . . .
N15B N 0.14257(18) 0.7883(7) 0.69070(17) 0.0450(11) Uani 1 1 d . . . . .
C16B C 0.1193(2) 0.6594(8) 0.6751(3) 0.0486(14) Uani 1 1 d . . . . .
H16B H 0.099764 0.605366 0.696572 0.058 Uiso 1 1 calc R U . . .
C17B C 0.1218(2) 0.5977(8) 0.6283(3) 0.0511(17) Uani 1 1 d . . . . .
H17B H 0.104359 0.504580 0.618816 0.061 Uiso 1 1 calc R U . . .
N18B N 0.11706(16) 0.5220(7) 0.53231(19) 0.0427(11) Uani 1 1 d . . . . .
C19B C 0.11691(18) 0.4790(7) 0.4853(2) 0.0388(11) Uani 1 1 d . . . . .
N20B N 0.08406(17) 0.3850(6) 0.4680(2) 0.0428(11) Uani 1 1 d . . . . .
C21B C 0.0865(2) 0.3508(7) 0.4217(2) 0.0433(12) Uani 1 1 d . . . . .
C22B C 0.0501(2) 0.2471(7) 0.4019(2) 0.0441(12) Uani 1 1 d . . . . .
C23B C 0.0149(2) 0.1989(8) 0.4298(3) 0.0513(14) Uani 1 1 d . . . . .
H23B H 0.013740 0.230347 0.462250 0.062 Uiso 1 1 calc R U . . .
C24B C -0.0184(3) 0.1047(9) 0.4099(3) 0.0589(18) Uani 1 1 d . . . . .
H24B H -0.042638 0.073857 0.429404 0.071 Uiso 1 1 calc R U . . .
N25B N -0.0183(2) 0.0539(7) 0.3641(2) 0.0571(15) Uani 1 1 d . . . . .
C26B C 0.0156(2) 0.1006(8) 0.3379(3) 0.0524(16) Uani 1 1 d . . . . .
H26B H 0.015999 0.067864 0.305471 0.063 Uiso 1 1 calc R U . . .
C27B C 0.0507(2) 0.1945(9) 0.3549(2) 0.0524(15) Uani 1 1 d . . . . .
H27B H 0.074729 0.222348 0.334747 0.063 Uiso 1 1 calc R U . . .
N28B N 0.11749(17) 0.3975(6) 0.3900(2) 0.0416(11) Uani 1 1 d . . . . .
C29B C 0.15096(19) 0.4906(7) 0.4075(2) 0.0411(12) Uani 1 1 d . . . . .
N30B N 0.18377(17) 0.5458(6) 0.37870(17) 0.0415(10) Uani 1 1 d . . . . .
C31B C 0.15138(18) 0.5340(7) 0.45602(19) 0.0372(11) Uani 1 1 d . . . . .
C2C C 0.3037(6) 0.914(2) 0.3453(7) 0.040(4) Uani 0.344(12) 1 d . . P B 2
H2C H 0.314937 1.024769 0.349415 0.048 Uiso 0.344(12) 1 calc R U P B 2
C3C C 0.2723(6) 0.852(2) 0.3762(6) 0.030(4) Uani 0.344(12) 1 d . . P B 2
H3C H 0.264640 0.916239 0.403376 0.036 Uiso 0.344(12) 1 calc R U P B 2
C5C C 0.2660(6) 0.605(3) 0.3266(7) 0.036(4) Uani 0.344(12) 1 d . . P B 2
H5C H 0.253137 0.500464 0.318434 0.043 Uiso 0.344(12) 1 calc R U P B 2
C6C C 0.2996(8) 0.674(3) 0.2984(10) 0.036(5) Uani 0.344(12) 1 d . . P B 2
H6C H 0.309098 0.615024 0.270878 0.044 Uiso 0.344(12) 1 calc R U P B 2
O1L O 0.33613(18) 1.1444(7) 0.24183(18) 0.0589(12) Uani 1 1 d D . . . .
H1L H 0.3078(7) 1.155(5) 0.248(3) 0.088 Uiso 1 1 d D U . . .
C2L C 0.3518(4) 1.3058(14) 0.2325(5) 0.100(4) Uani 1 1 d D . . . .
H2LA H 0.327098 1.379102 0.224025 0.150 Uiso 1 1 calc R U . . .
H2LB H 0.366537 1.350071 0.260779 0.150 Uiso 1 1 calc R U . . .
H2LC H 0.372792 1.301583 0.206106 0.150 Uiso 1 1 calc R U . . .
O3L O 0.40426(18) 1.0670(6) 0.32611(19) 0.0598(13) Uani 1 1 d . . . . .
H3LA H 0.382553 1.101513 0.343873 0.090 Uiso 1 1 d R U . . .
H3LB H 0.419440 1.000841 0.344562 0.090 Uiso 1 1 d R U . . .
O4L O 0.43605(17) 1.0273(7) 0.22494(17) 0.0584(12) Uani 1 1 d . . . . .
C5L C 0.4583(8) 1.168(3) 0.2378(7) 0.092(7) Uani 0.495(14) 1 d . . P C 2
H5LA H 0.451257 1.259288 0.215796 0.138 Uiso 0.495(14) 1 calc R U P C 2
H5LB H 0.490077 1.145676 0.236877 0.138 Uiso 0.495(14) 1 calc R U P C 2
H5LC H 0.449791 1.200448 0.270049 0.138 Uiso 0.495(14) 1 calc R U P C 2
O21W O 0.5692(16) 0.030(10) 0.2107(15) 0.31(3) Uani 0.495(14) 1 d . . P C 2
C1S C 0.3243(3) 0.4858(14) 0.7760(3) 0.050(3) Uani 0.658(15) 1 d . . P D 1
O2S O 0.3684(3) 0.4527(13) 0.7602(5) 0.077(3) Uani 0.658(15) 1 d . . P D 1
C3S C 0.3324(10) 0.760(6) 0.6523(11) 0.153(16) Uani 0.52(3) 1 d . . P E 1
O4S O 0.2852(6) 0.750(3) 0.6465(6) 0.114(7) Uani 0.52(3) 1 d . . P E 1
C5S C 0.2199(6) 0.289(3) 0.6114(6) 0.095(5) Uani 0.690(18) 1 d . . P F 1
O6S O 0.2451(6) 0.238(2) 0.6462(6) 0.135(6) Uani 0.690(18) 1 d . . P F 1
C7S C 0.4368(7) 0.307(6) 0.4908(11) 0.219(17) Uani 0.85(3) 1 d . . P G 1
O8S O 0.4545(5) 0.4594(18) 0.4761(5) 0.136(6) Uani 0.85(3) 1 d . . P G 1
C9S C 0.7103(4) -0.1587(17) 0.4437(6) 0.109(4) Uani 1 1 d . . . . .
O10S O 0.6998(8) -0.1333(16) 0.4936(6) 0.239(11) Uani 1 1 d . . . . .
O1W O 0.5170(3) 0.1837(15) 0.2352(4) 0.062(3) Uani 0.505(14) 1 d . . P C 1
O2W O 0.3569(5) 1.246(2) 0.3906(6) 0.161(9) Uani 0.656(12) 1 d . . P B 1
O3W O 0.2872(7) 1.334(3) 0.4160(10) 0.095(7) Uani 0.344(12) 1 d . . P B 2
O4W O 0.362(2) 1.011(4) 0.4651(12) 0.16(3) Uani 0.27(4) 1 d . . . . .
O5W O 0.3210(8) 1.025(5) 0.521(2) 0.15(2) Uani 0.25(3) 1 d . . . . .
O6W O 0.3024(6) 0.712(3) 0.4896(7) 0.088(7) Uani 0.344(12) 1 d . . P B 2
O7W O 0.2703(4) 0.760(2) 0.5500(4) 0.109(5) Uani 0.656(12) 1 d . . P B 1
O8W O 0.3814(7) 0.628(5) 0.4452(10) 0.35(2) Uani 1 1 d . U . . .
O9W O 0.3127(5) 0.510(3) 0.4984(8) 0.155(7) Uani 0.656(12) 1 d . . P B 1
O10W O 0.2873(13) 0.956(5) 0.6277(11) 0.113(12) Uani 0.25 1 d . . P H 2
O11W O 0.1772(10) 0.262(3) 0.6049(9) 0.106(10) Uani 0.310(18) 1 d . . P F 2
O12W O 0.331(2) 0.301(10) 0.568(3) 0.31(5) Uani 0.344(12) 1 d . U P B 2
O13W O 0.2831(11) 0.657(8) 0.6916(13) 0.30(3) Uani 0.66(6) 1 d . . . I 2
O14W O 0.2595(5) 0.505(2) 0.7061(5) 0.098(7) Uani 0.58(4) 1 d . . . J 1
O15W O 0.5180(5) 0.5806(14) 0.5550(8) 0.208(9) Uani 1 1 d . . . . .
O16W O 0.418(3) -0.073(10) 0.537(5) 0.26(5) Uani 0.25 1 d . U P K 2
O17W O 0.4444(18) -0.143(5) 0.551(2) 0.144(19) Uani 0.25 1 d . . P L 1
O18W O 0.4526(9) 0.354(5) 0.6739(11) 0.184(13) Uani 0.495(14) 1 d . . P C 2
O19W O 0.5165(8) 0.543(3) 0.6608(9) 0.152(11) Uani 0.505(14) 1 d . . P C 1
O20W O 0.3593(7) 0.634(2) 0.7488(6) 0.078(6) Uani 0.342(15) 1 d . . P D 2
C1 C 0.7356(6) -0.213(2) 0.2988(7) 0.073(5) Uani 0.60(3) 1 d . . P A 2
H1 H 0.747927 -0.318643 0.307092 0.087 Uiso 0.60(3) 1 calc R U P A 2
C2 C 0.7016(6) -0.154(2) 0.3248(7) 0.074(5) Uani 0.60(3) 1 d . . P A 2
H2 H 0.692612 -0.217678 0.351668 0.088 Uiso 0.60(3) 1 calc R U P A 2
C3 C 0.7304(8) 0.005(3) 0.2465(8) 0.081(6) Uani 0.60(3) 1 d . . P A 2
H3 H 0.740200 0.056982 0.218158 0.098 Uiso 0.60(3) 1 calc R U P A 2
C4 C 0.6947(6) 0.067(3) 0.2710(7) 0.073(5) Uani 0.60(3) 1 d . . P A 2
H4 H 0.679472 0.162407 0.259286 0.088 Uiso 0.60(3) 1 calc R U P A 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
Cd1 N1A 2.339(6) . ?
Cd1 N1B 2.340(5) . ?
Cd1 N15B 2.362(5) 4_554 ?
Cd1 O1L 2.288(5) . ?
Cd1 O3L 2.295(5) . ?
Cd1 O4L 2.280(5) . ?
N1A C2A 1.348(9) . ?
N1A C6A 1.330(9) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.378(11) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.372(11) . ?
C4A C5A 1.401(9) . ?
C4A C7A 1.474(9) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.392(9) . ?
C6A H6A 0.9500 . ?
C7A N8A 1.339(8) . ?
C7A N30A 1.350(9) . ?
N8A C9A 1.365(9) . ?
C9A N10A 1.357(8) . ?
C9A C31A 1.393(10) . ?
N10A C11A 1.333(10) . ?
C11A C12A 1.505(10) . ?
C11A N18A 1.331(12) . ?
C12A C13A 1.359(13) . ?
C12A C17A 1.364(13) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.370(12) . ?
C14A H14A 0.9500 . ?
C14A N15A 1.319(12) . ?
N15A C16A 1.336(17) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.378(14) . ?
C17A H17A 0.9500 . ?
N18A C19A 1.354(10) . ?
C19A N20A 1.344(11) . ?
C19A C31A 1.405(10) . ?
N20A C21A 1.330(10) . ?
C21A C22A 1.505(12) . ?
C21A N28A 1.343(10) . ?
C22A C23A 1.49(2) . ?
C22A C27A 1.25(2) . ?
C22A C2 1.331(18) . ?
C22A C4 1.47(2) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.38(3) . ?
C24A H24A 0.9500 . ?
C24A N25A 1.55(3) . ?
N25A C26A 1.20(3) . ?
N25A C1 1.255(19) . ?
N25A C3 1.38(2) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.39(3) . ?
C27A H27A 0.9500 . ?
N28A C29A 1.359(10) . ?
C29A N30A 1.332(9) . ?
C29A C31A 1.410(9) . ?
N1B C2B 1.368(14) . ?
N1B C6B 1.315(17) . ?
N1B C2C 1.34(2) . ?
N1B C6C 1.32(3) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.405(16) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.378(13) . ?
C4B C5B 1.354(14) . ?
C4B C7B 1.503(9) . ?
C4B C3C 1.426(17) . ?
C4B C5C 1.45(2) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.39(2) . ?
C6B H6B 0.9500 . ?
C7B N8B 1.347(8) . ?
C7B N30B 1.322(8) . ?
N8B C9B 1.350(8) . ?
C9B N10B 1.359(7) . ?
C9B C31B 1.386(9) . ?
N10B C11B 1.341(8) . ?
C11B C12B 1.497(8) . ?
C11B N18B 1.342(8) . ?
C12B C13B 1.383(10) . ?
C12B C17B 1.363(9) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.395(11) . ?
C14B H14B 0.9500 . ?
C14B N15B 1.344(10) . ?
N15B C16B 1.322(9) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.411(11) . ?
C17B H17B 0.9500 . ?
N18B C19B 1.368(8) . ?
C19B N20B 1.340(8) . ?
C19B C31B 1.404(8) . ?
N20B C21B 1.335(8) . ?
C21B C22B 1.488(9) . ?
C21B N28B 1.350(9) . ?
C22B C23B 1.379(10) . ?
C22B C27B 1.391(9) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.379(10) . ?
C24B H24B 0.9500 . ?
C24B N25B 1.354(11) . ?
N25B C26B 1.322(11) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.387(10) . ?
C27B H27B 0.9500 . ?
N28B C29B 1.351(8) . ?
C29B N30B 1.358(8) . ?
C29B C31B 1.411(8) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.38(3) . ?
C3C H3C 0.9500 . ?
C5C H5C 0.9500 . ?
C5C C6C 1.40(3) . ?
C6C H6C 0.9500 . ?
O1L H1L 0.879(12) . ?
O1L C2L 1.396(12) . ?
C2L H2LA 0.9800 . ?
C2L H2LB 0.9800 . ?
C2L H2LC 0.9800 . ?
O3L H3LA 0.8723 . ?
O3L H3LB 0.8722 . ?
O4L C5L 1.36(2) . ?
C5L H5LA 0.9800 . ?
C5L H5LB 0.9800 . ?
C5L H5LC 0.9800 . ?
C1S O2S 1.434(14) . ?
C3S O4S 1.44(4) . ?
C5S O6S 1.31(2) . ?
C7S O8S 1.40(4) . ?
C9S O10S 1.46(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.35(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.38(3) . ?
C4 H4 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
N1A Cd1 N1B 92.0(2) . . ?
N1A Cd1 N15B 93.83(18) . 4_554 ?
N1B Cd1 N15B 98.53(18) . 4_554 ?
O1L Cd1 N1A 176.65(19) . . ?
O1L Cd1 N1B 89.98(19) . . ?
O1L Cd1 N15B 88.55(19) . 4_554 ?
O1L Cd1 O3L 88.93(19) . . ?
O3L Cd1 N1A 88.32(19) . . ?
O3L Cd1 N1B 91.37(19) . . ?
O3L Cd1 N15B 169.79(19) . 4_554 ?
O4L Cd1 N1A 88.5(2) . . ?
O4L Cd1 N1B 174.20(19) . . ?
O4L Cd1 N15B 87.21(18) . 4_554 ?
O4L Cd1 O1L 89.3(2) . . ?
O4L Cd1 O3L 82.87(19) . . ?
C2A N1A Cd1 119.0(5) . . ?
C6A N1A Cd1 123.0(4) . . ?
C6A N1A C2A 116.8(6) . . ?
N1A C2A H2A 118.6 . . ?
N1A C2A C3A 122.9(7) . . ?
C3A C2A H2A 118.6 . . ?
C2A C3A H3A 119.8 . . ?
C4A C3A C2A 120.5(7) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A C5A 117.4(6) . . ?
C3A C4A C7A 121.8(6) . . ?
C5A C4A C7A 120.7(7) . . ?
C4A C5A H5A 120.7 . . ?
C6A C5A C4A 118.5(7) . . ?
C6A C5A H5A 120.7 . . ?
N1A C6A C5A 124.0(7) . . ?
N1A C6A H6A 118.0 . . ?
C5A C6A H6A 118.0 . . ?
N8A C7A C4A 115.8(6) . . ?
N8A C7A N30A 128.6(6) . . ?
N30A C7A C4A 115.6(6) . . ?
C7A N8A C9A 115.2(6) . . ?
N8A C9A C31A 120.4(6) . . ?
N10A C9A N8A 119.3(6) . . ?
N10A C9A C31A 120.3(6) . . ?
C11A N10A C9A 115.0(7) . . ?
N10A C11A C12A 115.4(8) . . ?
N18A C11A N10A 129.3(7) . . ?
N18A C11A C12A 115.2(6) . . ?
C13A C12A C11A 121.2(7) . . ?
C13A C12A C17A 119.1(9) . . ?
C17A C12A C11A 119.7(9) . . ?
C12A C13A H13A 120.7 . . ?
C12A C13A C14A 118.6(9) . . ?
C14A C13A H13A 120.7 . . ?
C13A C14A H14A 117.8 . . ?
N15A C14A C13A 124.3(10) . . ?
N15A C14A H14A 117.8 . . ?
C14A N15A C16A 115.8(8) . . ?
N15A C16A H16A 118.0 . . ?
N15A C16A C17A 123.9(11) . . ?
C17A C16A H16A 118.0 . . ?
C12A C17A C16A 118.1(12) . . ?
C12A C17A H17A 120.9 . . ?
C16A C17A H17A 120.9 . . ?
C11A N18A C19A 116.3(6) . . ?
N18A C19A C31A 118.9(8) . . ?
N20A C19A N18A 121.7(7) . . ?
N20A C19A C31A 119.4(7) . . ?
C21A N20A C19A 116.2(6) . . ?
N20A C21A C22A 115.7(7) . . ?
N20A C21A N28A 129.3(8) . . ?
N28A C21A C22A 115.0(7) . . ?
C23A C22A C21A 111.9(11) . . ?
C27A C22A C21A 123.3(11) . . ?
C27A C22A C23A 124.6(14) . . ?
C2 C22A C21A 125.7(10) . . ?
C2 C22A C4 113.0(11) . . ?
C4 C22A C21A 121.3(9) . . ?
C22A C23A H23A 124.1 . . ?
C24A C23A C22A 111.8(18) . . ?
C24A C23A H23A 124.1 . . ?
C23A C24A H24A 118.3 . . ?
C23A C24A N25A 123.4(16) . . ?
N25A C24A H24A 118.3 . . ?
C26A N25A C24A 109.6(17) . . ?
C1 N25A C3 119.7(12) . . ?
N25A C26A H26A 113.1 . . ?
N25A C26A C27A 134(3) . . ?
C27A C26A H26A 113.1 . . ?
C22A C27A C26A 116(2) . . ?
C22A C27A H27A 122.0 . . ?
C26A C27A H27A 122.0 . . ?
C21A N28A C29A 115.8(7) . . ?
N28A C29A C31A 118.7(6) . . ?
N30A C29A N28A 120.7(6) . . ?
N30A C29A C31A 120.6(7) . . ?
C29A N30A C7A 116.0(6) . . ?
C9A C31A C19A 120.1(7) . . ?
C9A C31A C29A 119.2(6) . . ?
C19A C31A C29A 120.6(7) . . ?
C2B N1B Cd1 119.7(6) . . ?
C6B N1B Cd1 125.9(7) . . ?
C6B N1B C2B 113.8(9) . . ?
C2C N1B Cd1 118.4(9) . . ?
C6C N1B Cd1 118.9(12) . . ?
C6C N1B C2C 122.6(14) . . ?
N1B C2B H2B 118.0 . . ?
N1B C2B C3B 124.0(11) . . ?
C3B C2B H2B 118.0 . . ?
C2B C3B H3B 121.4 . . ?
C4B C3B C2B 117.2(10) . . ?
C4B C3B H3B 121.4 . . ?
C3B C4B C7B 118.5(7) . . ?
C5B C4B C3B 120.7(9) . . ?
C5B C4B C7B 120.8(8) . . ?
C3C C4B C7B 121.3(8) . . ?
C3C C4B C5C 114.7(11) . . ?
C5C C4B C7B 123.9(9) . . ?
C4B C5B H5B 121.5 . . ?
C4B C5B C6B 116.9(13) . . ?
C6B C5B H5B 121.5 . . ?
N1B C6B C5B 126.8(12) . . ?
N1B C6B H6B 116.6 . . ?
C5B C6B H6B 116.6 . . ?
N8B C7B C4B 114.7(5) . . ?
N30B C7B C4B 114.9(5) . . ?
N30B C7B N8B 130.5(6) . . ?
C7B N8B C9B 114.7(5) . . ?
N8B C9B N10B 119.5(5) . . ?
N8B C9B C31B 120.3(5) . . ?
N10B C9B C31B 120.2(5) . . ?
C11B N10B C9B 115.0(5) . . ?
N10B C11B C12B 115.6(5) . . ?
N10B C11B N18B 129.8(6) . . ?
N18B C11B C12B 114.5(5) . . ?
C13B C12B C11B 122.0(5) . . ?
C17B C12B C11B 121.0(6) . . ?
C17B C12B C13B 117.0(6) . . ?
C12B C13B H13B 119.7 . . ?
C12B C13B C14B 120.6(7) . . ?
C14B C13B H13B 119.7 . . ?
C13B C14B H14B 119.0 . . ?
N15B C14B C13B 122.0(7) . . ?
N15B C14B H14B 119.0 . . ?
C14B N15B Cd1 122.3(5) . 4 ?
C16B N15B Cd1 119.2(4) . 4 ?
C16B N15B C14B 117.1(6) . . ?
N15B C16B H16B 118.2 . . ?
N15B C16B C17B 123.5(6) . . ?
C17B C16B H16B 118.2 . . ?
C12B C17B C16B 119.6(6) . . ?
C12B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
C11B N18B C19B 115.0(5) . . ?
N18B C19B C31B 119.3(5) . . ?
N20B C19B N18B 119.8(6) . . ?
N20B C19B C31B 120.9(5) . . ?
C21B N20B C19B 115.5(6) . . ?
N20B C21B C22B 116.0(6) . . ?
N20B C21B N28B 129.0(6) . . ?
N28B C21B C22B 115.0(6) . . ?
C23B C22B C21B 121.0(6) . . ?
C23B C22B C27B 118.0(6) . . ?
C27B C22B C21B 120.9(6) . . ?
C22B C23B H23B 120.4 . . ?
C22B C23B C24B 119.2(7) . . ?
C24B C23B H23B 120.4 . . ?
C23B C24B H24B 118.4 . . ?
N25B C24B C23B 123.3(8) . . ?
N25B C24B H24B 118.4 . . ?
C26B N25B C24B 116.8(6) . . ?
N25B C26B H26B 118.1 . . ?
N25B C26B C27B 123.9(7) . . ?
C27B C26B H26B 118.1 . . ?
C22B C27B H27B 120.6 . . ?
C26B C27B C22B 118.7(7) . . ?
C26B C27B H27B 120.6 . . ?
C21B N28B C29B 115.7(6) . . ?
N28B C29B N30B 120.7(5) . . ?
N28B C29B C31B 119.7(6) . . ?
N30B C29B C31B 119.6(5) . . ?
C7B N30B C29B 114.9(5) . . ?
C9B C31B C19B 120.7(5) . . ?
C9B C31B C29B 120.1(5) . . ?
C19B C31B C29B 119.2(5) . . ?
N1B C2C H2C 120.2 . . ?
N1B C2C C3C 119.5(16) . . ?
C3C C2C H2C 120.2 . . ?
C4B C3C H3C 119.1 . . ?
C2C C3C C4B 121.9(14) . . ?
C2C C3C H3C 119.1 . . ?
C4B C5C H5C 120.1 . . ?
C6C C5C C4B 119.7(17) . . ?
C6C C5C H5C 120.1 . . ?
N1B C6C C5C 121(2) . . ?
N1B C6C H6C 119.5 . . ?
C5C C6C H6C 119.5 . . ?
Cd1 O1L H1L 124(2) . . ?
C2L O1L Cd1 126.9(6) . . ?
C2L O1L H1L 106(2) . . ?
O1L C2L H2LA 109.5 . . ?
O1L C2L H2LB 109.5 . . ?
O1L C2L H2LC 109.5 . . ?
H2LA C2L H2LB 109.5 . . ?
H2LA C2L H2LC 109.5 . . ?
H2LB C2L H2LC 109.5 . . ?
Cd1 O3L H3LA 109.5 . . ?
Cd1 O3L H3LB 109.4 . . ?
H3LA O3L H3LB 104.3 . . ?
C5L O4L Cd1 126.0(10) . . ?
O4L C5L H5LA 109.5 . . ?
O4L C5L H5LB 109.5 . . ?
O4L C5L H5LC 109.5 . . ?
H5LA C5L H5LB 109.5 . . ?
H5LA C5L H5LC 109.5 . . ?
H5LB C5L H5LC 109.5 . . ?
N25A C1 H1 118.3 . . ?
N25A C1 C2 123.4(13) . . ?
C2 C1 H1 118.3 . . ?
C22A C2 C1 124.0(14) . . ?
C22A C2 H2 118.0 . . ?
C1 C2 H2 118.0 . . ?
N25A C3 H3 120.7 . . ?
C4 C3 N25A 118.6(17) . . ?
C4 C3 H3 120.7 . . ?
C22A C4 H4 119.7 . . ?
C3 C4 C22A 120.6(14) . . ?
C3 C4 H4 119.7 . . ?

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
Cd1 N1A C2A C3A -166.2(6) . . . . ?
Cd1 N1A C6A C5A 165.7(5) . . . . ?
Cd1 N1B C2B C3B -178.0(16) . . . . ?
Cd1 N1B C6B C5B -178.9(14) . . . . ?
Cd1 N1B C2C C3C -173.0(13) . . . . ?
Cd1 N1B C6C C5C 176.1(15) . . . . ?
Cd1 N15B C16B C17B 166.0(5) 4 . . . ?
N1A C2A C3A C4A -0.8(13) . . . . ?
C2A N1A C6A C5A -1.8(10) . . . . ?
C2A C3A C4A C5A -0.5(11) . . . . ?
C2A C3A C4A C7A 175.3(7) . . . . ?
C3A C4A C5A C6A 0.6(9) . . . . ?
C3A C4A C7A N8A -15.1(9) . . . . ?
C3A C4A C7A N30A 164.9(6) . . . . ?
C4A C5A C6A N1A 0.6(10) . . . . ?
C4A C7A N8A C9A -179.3(5) . . . . ?
C4A C7A N30A C29A 178.6(5) . . . . ?
C5A C4A C7A N8A 160.5(6) . . . . ?
C5A C4A C7A N30A -19.4(9) . . . . ?
C6A N1A C2A C3A 1.9(11) . . . . ?
C7A C4A C5A C6A -175.2(6) . . . . ?
C7A N8A C9A N10A -177.8(5) . . . . ?
C7A N8A C9A C31A 1.6(8) . . . . ?
N8A C7A N30A C29A -1.4(9) . . . . ?
N8A C9A N10A C11A 177.9(5) . . . . ?
N8A C9A C31A C19A -179.3(5) . . . . ?
N8A C9A C31A C29A -2.8(8) . . . . ?
C9A N10A C11A C12A -177.9(5) . . . . ?
C9A N10A C11A N18A 3.7(10) . . . . ?
N10A C9A C31A C19A 0.1(9) . . . . ?
N10A C9A C31A C29A 176.6(5) . . . . ?
N10A C11A C12A C13A -17.8(10) . . . . ?
N10A C11A C12A C17A 162.4(10) . . . . ?
N10A C11A N18A C19A -4.1(10) . . . . ?
C11A C12A C13A C14A -178.6(8) . . . . ?
C11A C12A C17A C16A 178.3(12) . . . . ?
C11A N18A C19A N20A -176.7(6) . . . . ?
C11A N18A C19A C31A 2.1(8) . . . . ?
C12A C11A N18A C19A 177.5(5) . . . . ?
C12A C13A C14A N15A -1.4(14) . . . . ?
C13A C12A C17A C16A -1.5(19) . . . . ?
C13A C14A N15A C16A 1.9(15) . . . . ?
C14A N15A C16A C17A -2(2) . . . . ?
N15A C16A C17A C12A 2(2) . . . . ?
C17A C12A C13A C14A 1.2(14) . . . . ?
N18A C11A C12A C13A 160.8(7) . . . . ?
N18A C11A C12A C17A -19.0(11) . . . . ?
N18A C19A N20A C21A 176.2(6) . . . . ?
N18A C19A C31A C9A -0.4(9) . . . . ?
N18A C19A C31A C29A -176.9(6) . . . . ?
C19A N20A C21A C22A -178.8(6) . . . . ?
C19A N20A C21A N28A 2.3(10) . . . . ?
N20A C19A C31A C9A 178.5(6) . . . . ?
N20A C19A C31A C29A 2.0(9) . . . . ?
N20A C21A C22A C23A -9.3(11) . . . . ?
N20A C21A C22A C27A 166.0(16) . . . . ?
N20A C21A C22A C2 29.6(16) . . . . ?
N20A C21A C22A C4 -152.4(13) . . . . ?
N20A C21A N28A C29A -1.0(10) . . . . ?
C21A C22A C23A C24A -175.4(13) . . . . ?
C21A C22A C27A C26A 173.6(18) . . . . ?
C21A C22A C2 C1 -177.9(16) . . . . ?
C21A C22A C4 C3 175.9(18) . . . . ?
C21A N28A C29A N30A -179.0(6) . . . . ?
C21A N28A C29A C31A 0.1(8) . . . . ?
C22A C21A N28A C29A -179.9(5) . . . . ?
C22A C23A C24A N25A -3(2) . . . . ?
C23A C22A C27A C26A -12(3) . . . . ?
C23A C24A N25A C26A 0(3) . . . . ?
C24A N25A C26A C27A -3(4) . . . . ?
N25A C26A C27A C22A 9(5) . . . . ?
N25A C1 C2 C22A 4(3) . . . . ?
N25A C3 C4 C22A 1(3) . . . . ?
C27A C22A C23A C24A 9(2) . . . . ?
N28A C21A C22A C23A 169.7(9) . . . . ?
N28A C21A C22A C27A -15.0(17) . . . . ?
N28A C21A C22A C2 -151.3(15) . . . . ?
N28A C21A C22A C4 26.6(14) . . . . ?
N28A C29A N30A C7A 179.1(6) . . . . ?
N28A C29A C31A C9A -177.2(5) . . . . ?
N28A C29A C31A C19A -0.7(9) . . . . ?
N30A C7A N8A C9A 0.6(9) . . . . ?
N30A C29A C31A C9A 2.0(9) . . . . ?
N30A C29A C31A C19A 178.4(6) . . . . ?
C31A C9A N10A C11A -1.5(8) . . . . ?
C31A C19A N20A C21A -2.7(8) . . . . ?
C31A C29A N30A C7A 0.0(8) . . . . ?
N1B C2B C3B C4B 1(3) . . . . ?
N1B C2C C3C C4B -7(3) . . . . ?
C2B N1B C6B C5B 9(2) . . . . ?
C2B C3B C4B C5B 1(2) . . . . ?
C2B C3B C4B C7B -178.3(14) . . . . ?
C3B C4B C5B C6B 2(2) . . . . ?
C3B C4B C7B N8B 3.8(12) . . . . ?
C3B C4B C7B N30B -176.0(10) . . . . ?
C4B C5B C6B N1B -8(3) . . . . ?
C4B C7B N8B C9B 179.1(5) . . . . ?
C4B C7B N30B C29B 179.5(5) . . . . ?
C4B C5C C6C N1B 1(3) . . . . ?
C5B C4B C7B N8B -175.6(11) . . . . ?
C5B C4B C7B N30B 4.6(13) . . . . ?
C6B N1B C2B C3B -6(3) . . . . ?
C7B C4B C5B C6B -178.9(12) . . . . ?
C7B C4B C3C C2C -175.3(13) . . . . ?
C7B C4B C5C C6C 178.3(14) . . . . ?
C7B N8B C9B N10B -178.4(5) . . . . ?
C7B N8B C9B C31B 1.0(8) . . . . ?
N8B C7B N30B C29B -0.3(9) . . . . ?
N8B C9B N10B C11B 179.1(5) . . . . ?
N8B C9B C31B C19B 179.8(5) . . . . ?
N8B C9B C31B C29B 0.2(8) . . . . ?
C9B N10B C11B C12B -175.7(5) . . . . ?
C9B N10B C11B N18B 1.6(9) . . . . ?
N10B C9B C31B C19B -0.8(9) . . . . ?
N10B C9B C31B C29B 179.6(5) . . . . ?
N10B C11B C12B C13B 14.9(10) . . . . ?
N10B C11B C12B C17B -165.9(6) . . . . ?
N10B C11B N18B C19B -1.5(9) . . . . ?
C11B C12B C13B C14B 175.0(9) . . . . ?
C11B C12B C17B C16B -176.8(6) . . . . ?
C11B N18B C19B N20B 179.9(5) . . . . ?
C11B N18B C19B C31B 0.1(8) . . . . ?
C12B C11B N18B C19B 175.9(5) . . . . ?
C12B C13B C14B N15B 3.7(18) . . . . ?
C13B C12B C17B C16B 2.5(10) . . . . ?
C13B C14B N15B Cd1 -167.4(9) . . . 4 ?
C13B C14B N15B C16B -1.0(15) . . . . ?
C14B N15B C16B C17B -0.8(11) . . . . ?
N15B C16B C17B C12B 0.1(11) . . . . ?
C17B C12B C13B C14B -4.3(14) . . . . ?
N18B C11B C12B C13B -162.9(7) . . . . ?
N18B C11B C12B C17B 16.3(8) . . . . ?
N18B C19B N20B C21B 179.3(5) . . . . ?
N18B C19B C31B C9B 1.0(8) . . . . ?
N18B C19B C31B C29B -179.4(5) . . . . ?
C19B N20B C21B C22B -179.7(5) . . . . ?
C19B N20B C21B N28B 0.1(9) . . . . ?
N20B C19B C31B C9B -178.9(5) . . . . ?
N20B C19B C31B C29B 0.7(8) . . . . ?
N20B C21B C22B C23B 3.6(8) . . . . ?
N20B C21B C22B C27B -175.7(5) . . . . ?
N20B C21B N28B C29B 0.6(8) . . . . ?
C21B C22B C23B C24B 179.2(6) . . . . ?
C21B C22B C27B C26B -178.9(5) . . . . ?
C21B N28B C29B N30B -179.4(5) . . . . ?
C21B N28B C29B C31B -0.7(7) . . . . ?
C22B C21B N28B C29B -179.5(5) . . . . ?
C22B C23B C24B N25B 1.0(11) . . . . ?
C23B C22B C27B C26B 1.8(9) . . . . ?
C23B C24B N25B C26B -0.7(10) . . . . ?
C24B N25B C26B C27B 1.1(9) . . . . ?
N25B C26B C27B C22B -1.7(10) . . . . ?
C27B C22B C23B C24B -1.4(9) . . . . ?
N28B C21B C22B C23B -176.2(5) . . . . ?
N28B C21B C22B C27B 4.4(8) . . . . ?
N28B C29B N30B C7B -179.7(5) . . . . ?
N28B C29B C31B C9B 179.7(5) . . . . ?
N28B C29B C31B C19B 0.1(8) . . . . ?
N30B C7B N8B C9B -1.1(9) . . . . ?
N30B C29B C31B C9B -1.5(8) . . . . ?
N30B C29B C31B C19B 178.8(5) . . . . ?
C31B C9B N10B C11B -0.4(8) . . . . ?
C31B C19B N20B C21B -0.8(8) . . . . ?
C31B C29B N30B C7B 1.6(8) . . . . ?
C2C N1B C6C C5C -6(3) . . . . ?
C3C C4B C7B N8B -33.9(12) . . . . ?
C3C C4B C7B N30B 146.2(10) . . . . ?
C3C C4B C5C C6C 1(2) . . . . ?
C5C C4B C7B N8B 149.4(11) . . . . ?
C5C C4B C7B N30B -30.4(12) . . . . ?
C5C C4B C3C C2C 2(2) . . . . ?
C6C N1B C2C C3C 9(2) . . . . ?
C1 N25A C3 C4 7(3) . . . . ?
C2 C22A C4 C3 -6(3) . . . . ?
C3 N25A C1 C2 -10(3) . . . . ?
C4 C22A C2 C1 4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.823
