#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:09:17 +0100 (Sat 04 de Mar de 2023) $
#$Revision: 281411 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/62/7246261.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7246261
loop_
_publ_author_name
'Huang, Gui-Mei'
'Li, Shuang'
'Ma, Meng-Xia'
'Li, Shi-Ming'
'Li, Wen-Qiang'
'Ni, Qing-Ling'
'Gui, Liu-Cheng'
'Wang, Xiu-Jian'
_publ_section_title
;
 Construction of ZnII/CdII-based MOFs containing a tripodal aromatic
 carboxylate ligand with unequal arms and their fluorescence detection for
 Cu2+ and Fe3+ cations
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1232
_journal_page_last               1239
_journal_paper_doi               10.1039/D3CE00007A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C88 H80 Cd3 N8 O14'
_chemical_formula_sum            'C88 H82 Cd3 N8 O15'
_chemical_formula_weight         1828.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-23
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.196(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.9381(7)
_cell_length_b                   9.43740(10)
_cell_length_c                   29.5532(5)
_cell_measurement_reflns_used    8071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.886
_cell_measurement_theta_min      3.011
_cell_volume                     8045.7(4)
_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)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00   1.00   0.50    1.00    --   43.18 -19.00-120.00   74
  2  ω     38.00  70.00   0.50    3.00    --  109.26 -61.00 -30.00   64
  3  ω     66.00 101.00   0.50    3.00    --  109.26 -77.00  30.00   70
  4  ω     44.00  70.00   0.50    3.00    --  109.26 -61.00  90.00   52
  5  ω     35.00  73.00   0.50    3.00    --  109.26 -62.00  24.00   76
  6  ω     35.00  60.00   0.50    3.00    --  109.26 -61.00  60.00   50
  7  ω     38.00  70.00   0.50    3.00    --  109.26 -61.00 120.00   64
  8  ω     37.00 111.00   0.50    3.00    --  109.26-125.00  30.00  148
  9  ω     88.00 174.00   0.50    3.00    --  109.26  45.00 120.00  172
 10  ω    125.00 175.00   0.50    3.00    --  109.26 125.00   0.00  100
 11  ω     96.00 175.00   0.50    3.00    --  109.26  62.00 161.00  158
 12  ω     95.00 120.00   0.50    3.00    --  109.26 125.00   0.00   50
 13  ω     88.00 138.00   0.50    3.00    --  109.26  61.00 -90.00  100
 14  ω     87.00 172.00   0.50    3.00    --  109.26  61.00  90.00  170
 15  ω    -51.00 -14.00   0.50    3.00    --  -90.25  45.00   0.00   74
 16  ω    -51.00 -22.00   0.50    3.00    --  -90.25  45.00 -60.00   58
 17  ω   -109.00 -20.00   0.50    1.00    --  -43.18 -62.00  24.00  178
 18  ω    -63.00  31.00   0.50    1.00    --  -43.18  62.00 161.00  188
 19  ω   -119.00 -92.00   0.50    3.00    --  -90.25 -94.00 120.00   54
 20  ω   -140.00-115.00   0.50    3.00    --  -90.25 -62.00  24.00   50
 21  ω   -158.00-132.00   0.50    3.00    --  -90.25 -94.00 120.00   52
 22  ω    -73.00 -48.00   0.50    3.00    --  -90.25  62.00 161.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0387652000
_diffrn_orient_matrix_UB_12      -0.0063514000
_diffrn_orient_matrix_UB_13      -0.0014981000
_diffrn_orient_matrix_UB_21      0.0262209000
_diffrn_orient_matrix_UB_22      0.1188866000
_diffrn_orient_matrix_UB_23      0.0481249000
_diffrn_orient_matrix_UB_31      0.0257360000
_diffrn_orient_matrix_UB_32      -0.1116858000
_diffrn_orient_matrix_UB_33      0.0513018000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24756
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.886
_diffrn_reflns_theta_min         3.011
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21297
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   0.409
_exptl_transmission_factor_min   0.333
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8071
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0408P)²+4.1238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7518
_reflns_number_total             8071
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00007a3.cif
_cod_data_source_block           20210409-wxj-ls-557-cd-bib
_cod_depositor_comments
'Adding full bibliography for 7246258--7246261.cif.'
_cod_database_code               7246261
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C360 H312 Cd12 N40 O48 '
_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.
;
_shelx_estimated_absorpt_t_max   1.00000
_shelx_estimated_absorpt_t_min   0.21297
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C3
 1.23 with sigma of 0.02
 C7-N5
 1.459 with sigma of 0.005
 C6-N5
 1.459 with sigma of 0.005
 N5-C6 = N5-C7
 1.46 with sigma of 0.02
 C3-O2
 1.22 with sigma of 0.005
 C3-C4
 1.497 with sigma of 0.005
 C3-N5
 1.322 with sigma of 0.005
 O2-N5
 2.22 with sigma of 0.04
 O2-C4
 2.37 with sigma of 0.04
 C3-C6 = C3-C7
 2.45 with sigma of 0.04
 Cd01-O2 \\sim Cd01-O2A
 with sigma of 0.02
 C3-C6 \\sim C3A-C6A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C4-N5 \\sim C4A-N5A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 O2-N5 \\sim O2A-N5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 N5-C6 \\sim N5A-C6A
 with sigma of 0.02
 N5-C7 \\sim N5A-C7A
 with sigma of 0.02
 C3-N5 \\sim C3A-N5A
 with sigma of 0.02
 Cd01-C3 \\sim Cd01-C3A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.04
3. Restrained planarity
 O2, C3, C4, N5, C6, C7
 with sigma of 0.1
4. Others
 Sof(N5A)=Sof(C6A)=Sof(H6Aa)=Sof(H6Ab)=Sof(H6Ac)=Sof(C4A)=Sof(H4Aa)=Sof(H4Ab)=
 Sof(H4Ac)=Sof(C3A)=Sof(O2A)=Sof(C7A)=Sof(H7Aa)=Sof(H7Ab)=Sof(H7Ac)=1-FVAR(1)
 Sof(O2)=Sof(C3)=Sof(C4)=Sof(H4a)=Sof(H4b)=Sof(H4c)=Sof(N5)=Sof(C6)=Sof(H6a)=
 Sof(H6b)=Sof(H6c)=Sof(C7)=Sof(H7a)=Sof(H7b)=Sof(H7c)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C00W(H00a,H00b), C011(H01a,H01b), C01E(H01g,H01h), C01F(H01i,H01j)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00S(H00S), C00V(H00V), C00Y(H00Y), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C01A(H01c), C01B(H01d), C01C(H01e), C01D(H01f), C01G(H01k)
5.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C6A(H6Aa,H6Ab,H6Ac),
 C4A(H4Aa,H4Ab,H4Ac), C7A(H7Aa,H7Ab,H7Ac)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 280Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.9[H2O] per Asymmetric Unit 
which account for 40 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.991
_oxdiff_exptl_absorpt_empirical_full_min 0.562
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'
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
Cd01 Cd 0.500000 0.41151(2) 0.250000 0.03746(6) Uani 1 2 d DS T P . .
Cd02 Cd 0.45651(2) 0.54364(2) 0.32966(2) 0.04371(6) Uani 1 1 d . . . . .
O003 O 0.89781(5) 1.13537(18) 0.77282(7) 0.0497(3) Uani 1 1 d . . . . .
O004 O 0.57456(6) 0.30356(19) 0.64285(7) 0.0555(4) Uani 1 1 d . . . . .
O005 O 0.93879(5) 1.09065(18) 0.74831(7) 0.0517(4) Uani 1 1 d . . . . .
O006 O 0.59640(6) 0.27068(18) 0.73219(7) 0.0526(4) Uani 1 1 d . . . . .
N007 N 0.68403(6) 0.7430(2) 0.58258(7) 0.0497(4) Uani 1 1 d . . . . .
O008 O 0.52410(6) 0.6483(2) 0.38216(8) 0.0692(5) Uani 1 1 d . . . . .
O009 O 0.53204(7) 0.5883(2) 0.31751(8) 0.0705(5) Uani 1 1 d . . . . .
N00A N 0.49023(8) 0.4029(2) 0.41249(9) 0.0573(5) Uani 1 1 d . . . . .
C00B C 0.63835(7) 0.1496(2) 0.71181(9) 0.0405(4) Uani 1 1 d . . . . .
C00C C 0.60046(7) 0.2467(2) 0.69413(9) 0.0422(4) Uani 1 1 d . . . . .
C00D C 0.61751(7) 0.6899(2) 0.47580(8) 0.0397(4) Uani 1 1 d . . . . .
H00D H 0.598052 0.693813 0.483639 0.048 Uiso 1 1 calc R U . . .
C00E C 0.66747(7) 0.1841(2) 0.70107(8) 0.0391(4) Uani 1 1 d . . . . .
C00F C 0.90573(7) 1.1557(2) 0.73892(9) 0.0411(4) Uani 1 1 d . . . . .
C00G C 0.66503(7) 0.7114(2) 0.52380(8) 0.0401(4) Uani 1 1 d . . . . .
N00H N 0.49401(7) 0.2787(2) 0.47880(9) 0.0565(5) Uani 1 1 d . . . . .
C00I C 0.66526(7) 0.3237(2) 0.67567(9) 0.0389(4) Uani 1 1 d . . . . .
C00J C 0.80323(7) 1.1127(2) 0.63891(9) 0.0444(4) Uani 1 1 d . . . . .
C00K C 0.70102(8) 0.0860(2) 0.71745(10) 0.0478(5) Uani 1 1 d . . . . .
H00K H 0.720542 0.107787 0.710673 0.057 Uiso 1 1 calc R U . . .
C00L C 0.66589(8) 0.3321(2) 0.62905(10) 0.0455(4) Uani 1 1 d . . . . .
H00L H 0.667501 0.249071 0.613596 0.055 Uiso 1 1 calc R U . . .
C00M C 0.66124(8) 0.5793(2) 0.67413(9) 0.0434(4) Uani 1 1 d . . . . .
H00M H 0.659773 0.662476 0.689643 0.052 Uiso 1 1 calc R U . . .
C00N C 0.66128(7) 0.5866(2) 0.62696(8) 0.0396(4) Uani 1 1 d . . . . .
C00O C 0.66416(8) 0.4611(2) 0.60536(10) 0.0468(5) Uani 1 1 d . . . . .
H00O H 0.664934 0.463580 0.574594 0.056 Uiso 1 1 calc R U . . .
C00P C 0.66335(8) 0.4503(2) 0.69813(9) 0.0435(4) Uani 1 1 d . . . . .
H00P H 0.663487 0.448032 0.729712 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.82721(8) 1.2382(2) 0.64082(10) 0.0480(5) Uani 1 1 d . . . . .
C00R C 0.59856(7) 0.6627(2) 0.41681(9) 0.0416(4) Uani 1 1 d . . . . .
C00S C 0.82274(7) 0.9782(2) 0.65307(9) 0.0437(4) Uani 1 1 d . . . . .
H00S H 0.851467 0.967181 0.664652 0.052 Uiso 1 1 calc R U . . .
C00T C 0.75735(7) 0.8733(3) 0.63307(8) 0.0463(5) Uani 1 1 d . . . . .
C00U C 0.54787(7) 0.6307(2) 0.36860(9) 0.0470(5) Uani 1 1 d . . . . .
C00V C 0.80020(7) 0.8606(2) 0.65024(9) 0.0452(4) Uani 1 1 d . . . . .
H00V H 0.813976 0.771786 0.659988 0.054 Uiso 1 1 calc R U . . .
C00W C 0.65795(8) 0.7301(2) 0.60114(9) 0.0471(5) Uani 1 1 d . . . . .
H00A H 0.625596 0.749643 0.566094 0.057 Uiso 1 1 calc R U . . .
H00B H 0.668751 0.801856 0.631694 0.057 Uiso 1 1 calc R U . . .
C00X C 0.87560(7) 1.2561(2) 0.68614(10) 0.0440(4) Uani 1 1 d . . . . .
C00Y C 0.73775(8) 1.0068(3) 0.61918(11) 0.0558(5) Uani 1 1 d . . . . .
H00Y H 0.709083 1.017245 0.607812 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.64390(9) 0.0196(2) 0.73865(11) 0.0527(5) Uani 1 1 d . . . . .
H00Z H 0.625003 -0.002733 0.746403 0.063 Uiso 1 1 calc R U . . .
C010 C 0.76022(8) 1.1250(3) 0.62197(11) 0.0554(5) Uani 1 1 d . . . . .
H010 H 0.746423 1.213667 0.612423 0.066 Uiso 1 1 calc R U . . .
C011 C 0.73421(8) 0.7438(3) 0.63218(10) 0.0584(6) Uani 1 1 d . . . . .
H01A H 0.746834 0.660208 0.628751 0.070 Uiso 1 1 calc R U . . .
H01B H 0.741643 0.737918 0.670710 0.070 Uiso 1 1 calc R U . . .
C012 C 0.70588(9) -0.0430(2) 0.74357(11) 0.0560(6) Uani 1 1 d . . . . .
H012 H 0.728439 -0.106927 0.754138 0.067 Uiso 1 1 calc R U . . .
C013 C 0.46769(9) 0.3189(3) 0.42028(11) 0.0604(6) Uani 1 1 d . . . . .
H013 H 0.437123 0.290527 0.388987 0.072 Uiso 1 1 calc R U . . .
C014 C 0.67703(10) -0.0762(3) 0.75385(12) 0.0594(6) Uani 1 1 d . . . . .
H014 H 0.679946 -0.163129 0.771004 0.071 Uiso 1 1 calc R U . . .
C015 C 0.62662(9) 0.6574(3) 0.40367(10) 0.0563(6) Uani 1 1 d . . . . .
H015 H 0.614031 0.641066 0.364032 0.068 Uiso 1 1 calc R U . . .
C016 C 0.69312(8) 0.7023(3) 0.50995(11) 0.0525(5) Uani 1 1 d . . . . .
H016 H 0.725046 0.713460 0.540809 0.063 Uiso 1 1 calc R U . . .
C017 C 0.86934(12) 1.4755(3) 0.63902(17) 0.0761(8) Uani 1 1 d . . . . .
H017 H 0.883306 1.555165 0.638859 0.091 Uiso 1 1 calc R U . . .
C018 C 0.89612(9) 1.3740(3) 0.68441(13) 0.0574(6) Uani 1 1 d . . . . .
H018 H 0.928140 1.384869 0.713980 0.069 Uiso 1 1 calc R U . . .
C01A C 0.53343(10) 0.4176(3) 0.46922(11) 0.0599(6) Uani 1 1 d . . . . .
H01C H 0.557280 0.471836 0.478130 0.072 Uiso 1 1 calc R U . . .
C01B C 0.80168(10) 1.3407(3) 0.59522(14) 0.0706(7) Uani 1 1 d . . . . .
H01D H 0.769766 1.329440 0.564363 0.085 Uiso 1 1 calc R U . . .
C01C C 0.67357(9) 0.6770(3) 0.45061(12) 0.0633(6) Uani 1 1 d . . . . .
H01E H 0.692712 0.672982 0.442261 0.076 Uiso 1 1 calc R U . . .
C01D C 0.53627(9) 0.3412(3) 0.51065(11) 0.0613(6) Uani 1 1 d . . . . .
H01F H 0.561851 0.333060 0.552260 0.074 Uiso 1 1 calc R U . . .
C01E C 0.48054(11) 0.1858(3) 0.50426(15) 0.0687(7) Uani 1 1 d . . . . .
H01G H 0.447385 0.169190 0.473510 0.082 Uiso 1 1 calc R U . . .
H01H H 0.487169 0.233009 0.538557 0.082 Uiso 1 1 calc R U . . .
C01F C 0.50557(12) 0.0445(3) 0.52542(14) 0.0683(7) Uani 1 1 d . . . . .
H01I H 0.538718 0.061704 0.555532 0.082 Uiso 1 1 calc R U . . .
H01J H 0.497485 -0.008382 0.545268 0.082 Uiso 1 1 calc R U . . .
C01G C 0.82229(13) 1.4581(3) 0.59446(18) 0.0846(10) Uani 1 1 d . . . . .
H01K H 0.804287 1.525452 0.563740 0.102 Uiso 1 1 calc R U . . .
O2 O 0.47645(15) 0.2339(5) 0.1849(2) 0.0711(12) Uani 0.622(7) 1 d D . P A 1
C3 C 0.4432(2) 0.2136(8) 0.1296(2) 0.079(3) Uani 0.622(7) 1 d D . P A 1
C4 C 0.3999(2) 0.3012(6) 0.0886(3) 0.0913(19) Uani 0.622(7) 1 d D . P A 1
H4A H 0.400444 0.372516 0.112262 0.137 Uiso 0.622(7) 1 calc R U P A 1
H4B H 0.373304 0.241342 0.069339 0.137 Uiso 0.622(7) 1 calc R U P A 1
H4C H 0.398087 0.345818 0.057871 0.137 Uiso 0.622(7) 1 calc R U P A 1
N5 N 0.4448(2) 0.1017(6) 0.1043(2) 0.101(2) Uani 0.622(7) 1 d D . P A 1
C6 C 0.4081(5) 0.0593(18) 0.0405(4) 0.139(6) Uani 0.622(7) 1 d D . P A 1
H6A H 0.382344 0.022043 0.034495 0.208 Uiso 0.622(7) 1 calc R U P A 1
H6B H 0.419651 -0.012052 0.030507 0.208 Uiso 0.622(7) 1 calc R U P A 1
H6C H 0.398128 0.140180 0.014504 0.208 Uiso 0.622(7) 1 calc R U P A 1
C7 C 0.4856(3) 0.0095(9) 0.1443(4) 0.132(4) Uani 0.622(7) 1 d D . P A 1
H7A H 0.511946 0.055636 0.154462 0.198 Uiso 0.622(7) 1 calc R U P A 1
H7B H 0.479777 -0.078046 0.123652 0.198 Uiso 0.622(7) 1 calc R U P A 1
H7C H 0.491599 -0.009479 0.181032 0.198 Uiso 0.622(7) 1 calc R U P A 1
N5A N 0.4089(3) 0.1786(6) 0.0725(3) 0.072(2) Uani 0.378(7) 1 d D . P A 2
C6A C 0.3944(12) 0.064(3) 0.0288(8) 0.148(12) Uani 0.378(7) 1 d D . P A 2
H6AA H 0.419548 0.040102 0.031228 0.221 Uiso 0.378(7) 1 calc R U P A 2
H6AB H 0.368285 0.094781 -0.011890 0.221 Uiso 0.378(7) 1 calc R U P A 2
H6AC H 0.385808 -0.018135 0.038562 0.221 Uiso 0.378(7) 1 calc R U P A 2
C4A C 0.4867(5) 0.0896(16) 0.1510(6) 0.139(7) Uani 0.378(7) 1 d D . P A 2
H4AA H 0.474195 0.009060 0.124347 0.208 Uiso 0.378(7) 1 calc R U P A 2
H4AB H 0.500510 0.059199 0.191198 0.208 Uiso 0.378(7) 1 calc R U P A 2
H4AC H 0.509726 0.134427 0.152923 0.208 Uiso 0.378(7) 1 calc R U P A 2
C3A C 0.4490(4) 0.1916(16) 0.1274(6) 0.079(5) Uani 0.378(7) 1 d D . P A 2
O2A O 0.4555(3) 0.3022(10) 0.1584(3) 0.085(2) Uani 0.378(7) 1 d D . P A 2
C7A C 0.3713(4) 0.2826(11) 0.0465(5) 0.106(4) Uani 0.378(7) 1 d D . P A 2
H7AA H 0.345057 0.257361 0.004950 0.158 Uiso 0.378(7) 1 calc R U P A 2
H7AB H 0.381949 0.375325 0.047497 0.158 Uiso 0.378(7) 1 calc R U P A 2
H7AC H 0.362472 0.282618 0.069958 0.158 Uiso 0.378(7) 1 calc R U P A 2
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'
Cd Cd 0.1185 4.6533 '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 0.0311 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'
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
O005 Cd01 O005 179.00(8) 7_666 8_465 ?
O009 Cd01 O005 92.15(7) 2_655 8_465 ?
O009 Cd01 O005 88.59(7) 2_655 7_666 ?
O009 Cd01 O005 88.59(7) . 8_465 ?
O009 Cd01 O005 92.15(7) . 7_666 ?
O009 Cd01 O009 83.18(11) . 2_655 ?
O009 Cd01 O2 97.56(15) . 2_655 ?
O009 Cd01 O2 97.55(15) 2_655 . ?
O009 Cd01 O2 172.61(11) . . ?
O009 Cd01 O2 172.61(11) 2_655 2_655 ?
O009 Cd01 O2A 75.6(3) . 2_655 ?
O009 Cd01 O2A 75.6(3) 2_655 . ?
O009 Cd01 O2A 158.8(3) . . ?
O009 Cd01 O2A 158.8(3) 2_655 2_655 ?
O2 Cd01 O005 80.53(11) 2_655 8_465 ?
O2 Cd01 O005 80.52(11) . 7_666 ?
O2 Cd01 O005 98.72(11) . 8_465 ?
O2 Cd01 O005 98.72(11) 2_655 7_666 ?
O2 Cd01 O2 82.7(3) 2_655 . ?
O2 Cd01 O2A 23.5(2) 2_655 2_655 ?
O2 Cd01 O2A 103.3(3) . 2_655 ?
O2A Cd01 O2A 125.6(5) . 2_655 ?
O003 Cd02 C00C 95.99(6) 8_465 5_666 ?
O003 Cd02 C00F 26.99(5) 8_465 8_465 ?
O004 Cd02 O003 101.82(6) 5_666 8_465 ?
O004 Cd02 O005 144.18(5) 5_666 8_465 ?
O004 Cd02 O006 55.20(5) 5_666 5_666 ?
O004 Cd02 C00C 27.55(6) 5_666 5_666 ?
O004 Cd02 C00F 123.96(6) 5_666 8_465 ?
O005 Cd02 O003 54.70(5) 8_465 8_465 ?
O005 Cd02 C00C 120.02(6) 8_465 5_666 ?
O005 Cd02 C00F 27.74(5) 8_465 8_465 ?
O006 Cd02 O003 93.15(6) 5_666 8_465 ?
O006 Cd02 O005 95.91(6) 5_666 8_465 ?
O006 Cd02 C00C 27.87(6) 5_666 5_666 ?
O006 Cd02 C00F 94.06(6) 5_666 8_465 ?
O008 Cd02 O003 159.80(7) . 8_465 ?
O008 Cd02 O004 97.50(7) . 5_666 ?
O008 Cd02 O005 110.54(6) . 8_465 ?
O008 Cd02 O006 102.77(7) . 5_666 ?
O008 Cd02 N00A 87.18(8) . . ?
O008 Cd02 C00C 103.90(7) . 5_666 ?
O008 Cd02 C00F 137.25(7) . 8_465 ?
N00A Cd02 O003 86.10(7) . 8_465 ?
N00A Cd02 O004 92.60(7) . 5_666 ?
N00A Cd02 O005 110.10(7) . 8_465 ?
N00A Cd02 O006 146.98(7) . 5_666 ?
N00A Cd02 C00C 119.33(7) . 5_666 ?
N00A Cd02 C00F 99.67(7) . 8_465 ?
C00C Cd02 C00F 108.83(6) 5_666 8_465 ?
C00F O003 Cd02 92.14(13) . 8_566 ?
C00C O004 Cd02 91.59(13) . 5_666 ?
Cd01 O005 Cd02 111.91(6) 7_666 8_566 ?
C00F O005 Cd01 150.29(14) . 7_666 ?
C00F O005 Cd02 92.38(12) . 8_566 ?
C00C O006 Cd02 90.55(13) . 5_666 ?
C00G N007 C00W 122.42(17) . . ?
C00G N007 C011 119.21(19) . . ?
C00W N007 C011 115.33(17) . . ?
C00U O008 Cd02 120.71(16) . . ?
C00U O009 Cd01 147.51(18) . . ?
C013 N00A Cd02 124.85(17) . . ?
C013 N00A C01A 105.3(2) . . ?
C01A N00A Cd02 127.30(18) . . ?
C00E C00B C00C 122.22(18) . . ?
C00Z C00B C00C 118.36(19) . . ?
C00Z C00B C00E 119.4(2) . . ?
O004 C00C Cd02 60.86(11) . 5_666 ?
O004 C00C O006 121.7(2) . . ?
O004 C00C C00B 119.35(18) . . ?
O006 C00C Cd02 61.59(11) . 5_666 ?
O006 C00C C00B 118.90(18) . . ?
C00B C00C Cd02 170.11(14) . 5_666 ?
C00G C00D H00D 119.1 . . ?
C00R C00D H00D 119.1 . . ?
C00R C00D C00G 121.83(18) . . ?
C00B C00E C00I 122.43(18) . . ?
C00K C00E C00B 118.47(19) . . ?
C00K C00E C00I 119.04(18) . . ?
O003 C00F Cd02 60.86(11) . 8_566 ?
O003 C00F O005 120.6(2) . . ?
O003 C00F C00X 119.37(18) . . ?
O005 C00F Cd02 59.88(11) . 8_566 ?
O005 C00F C00X 120.00(18) . . ?
C00X C00F Cd02 175.76(15) . 8_566 ?
N007 C00G C00D 122.09(18) . . ?
N007 C00G C016 120.85(18) . . ?
C00D C00G C016 117.05(18) . . ?
C013 N00H C01D 106.9(2) . . ?
C013 N00H C01E 127.2(2) . . ?
C01D N00H C01E 126.0(2) . . ?
C00L C00I C00E 120.90(18) . . ?
C00P C00I C00E 121.45(17) . . ?
C00P C00I C00L 117.64(19) . . ?
C00S C00J C00Q 120.93(19) . . ?
C00S C00J C010 117.7(2) . . ?
C010 C00J C00Q 121.3(2) . . ?
C00E C00K H00K 119.3 . . ?
C012 C00K C00E 121.5(2) . . ?
C012 C00K H00K 119.3 . . ?
C00I C00L H00L 119.3 . . ?
C00O C00L C00I 121.46(19) . . ?
C00O C00L H00L 119.3 . . ?
C00N C00M H00M 119.5 . . ?
C00P C00M H00M 119.5 . . ?
C00P C00M C00N 121.04(19) . . ?
C00M C00N C00W 119.29(18) . . ?
C00O C00N C00M 118.19(19) . . ?
C00O C00N C00W 122.52(17) . . ?
C00L C00O C00N 120.71(18) . . ?
C00L C00O H00O 119.6 . . ?
C00N C00O H00O 119.6 . . ?
C00I C00P H00P 119.5 . . ?
C00M C00P C00I 120.94(18) . . ?
C00M C00P H00P 119.5 . . ?
C00X C00Q C00J 122.48(19) . . ?
C01B C00Q C00J 119.7(2) . . ?
C01B C00Q C00X 117.8(2) . . ?
C00D C00R C00U 118.85(18) . . ?
C015 C00R C00D 120.37(19) . . ?
C015 C00R C00U 120.68(19) . . ?
C00J C00S H00S 119.4 . . ?
C00V C00S C00J 121.2(2) . . ?
C00V C00S H00S 119.4 . . ?
C00V C00T C011 119.6(2) . . ?
C00Y C00T C00V 118.5(2) . . ?
C00Y C00T C011 121.9(2) . . ?
O008 C00U O009 124.2(2) . . ?
O008 C00U C00R 117.24(19) . . ?
O009 C00U C00R 118.6(2) . . ?
C00S C00V C00T 120.8(2) . . ?
C00S C00V H00V 119.6 . . ?
C00T C00V H00V 119.6 . . ?
N007 C00W C00N 114.90(19) . . ?
N007 C00W H00A 108.5 . . ?
N007 C00W H00B 108.5 . . ?
C00N C00W H00A 108.5 . . ?
C00N C00W H00B 108.5 . . ?
H00A C00W H00B 107.5 . . ?
C00Q C00X C00F 121.73(18) . . ?
C018 C00X C00F 118.4(2) . . ?
C018 C00X C00Q 119.7(2) . . ?
C00T C00Y H00Y 119.5 . . ?
C00T C00Y C010 121.0(2) . . ?
C010 C00Y H00Y 119.5 . . ?
C00B C00Z H00Z 119.5 . . ?
C014 C00Z C00B 121.0(2) . . ?
C014 C00Z H00Z 119.5 . . ?
C00J C010 H010 119.6 . . ?
C00Y C010 C00J 120.8(2) . . ?
C00Y C010 H010 119.6 . . ?
N007 C011 C00T 113.82(19) . . ?
N007 C011 H01A 108.8 . . ?
N007 C011 H01B 108.8 . . ?
C00T C011 H01A 108.8 . . ?
C00T C011 H01B 108.8 . . ?
H01A C011 H01B 107.7 . . ?
C00K C012 H012 120.2 . . ?
C014 C012 C00K 119.7(2) . . ?
C014 C012 H012 120.2 . . ?
N00A C013 N00H 112.0(2) . . ?
N00A C013 H013 124.0 . . ?
N00H C013 H013 124.0 . . ?
C00Z C014 C012 120.0(2) . . ?
C00Z C014 H014 120.0 . . ?
C012 C014 H014 120.0 . . ?
C00R C015 H015 120.8 . . ?
C01C C015 C00R 118.5(2) . . ?
C01C C015 H015 120.8 . . ?
C00G C016 H016 119.8 . . ?
C01C C016 C00G 120.4(2) . . ?
C01C C016 H016 119.8 . . ?
C018 C017 H017 120.1 . . ?
C01G C017 H017 120.1 . . ?
C01G C017 C018 119.9(3) . . ?
C00X C018 H018 119.7 . . ?
C017 C018 C00X 120.7(3) . . ?
C017 C018 H018 119.7 . . ?
N00A C01A H01C 125.1 . . ?
C01D C01A N00A 109.8(2) . . ?
C01D C01A H01C 125.1 . . ?
C00Q C01B H01D 119.0 . . ?
C01G C01B C00Q 122.0(3) . . ?
C01G C01B H01D 119.0 . . ?
C015 C01C C016 121.9(2) . . ?
C015 C01C H01E 119.1 . . ?
C016 C01C H01E 119.1 . . ?
N00H C01D H01F 127.0 . . ?
C01A C01D N00H 106.1(2) . . ?
C01A C01D H01F 127.0 . . ?
N00H C01E H01G 109.1 . . ?
N00H C01E H01H 109.1 . . ?
N00H C01E C01F 112.7(2) . . ?
H01G C01E H01H 107.8 . . ?
C01F C01E H01G 109.1 . . ?
C01F C01E H01H 109.1 . . ?
C01E C01F H01I 108.8 . . ?
C01E C01F H01J 108.8 . . ?
C01F C01F C01E 113.8(3) 5_656 . ?
C01F C01F H01I 108.8 5_656 . ?
C01F C01F H01J 108.8 5_656 . ?
H01I C01F H01J 107.7 . . ?
C017 C01G C01B 119.9(3) . . ?
C017 C01G H01K 120.1 . . ?
C01B C01G H01K 120.1 . . ?
C3 O2 Cd01 135.4(4) . . ?
O2 C3 C4 126.3(6) . . ?
O2 C3 N5 117.7(5) . . ?
N5 C3 C4 116.0(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 N5 C6 124.9(7) . . ?
C3 N5 C7 117.1(5) . . ?
C6 N5 C7 117.9(8) . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C7 H7A 109.5 . . ?
N5 C7 H7B 109.5 . . ?
N5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3A N5A C6A 126.6(14) . . ?
C3A N5A C7A 121.9(9) . . ?
C7A N5A C6A 111.6(13) . . ?
N5A C6A H6AA 109.5 . . ?
N5A C6A H6AB 109.5 . . ?
N5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
N5A C3A C4A 120.5(11) . . ?
O2A C3A N5A 117.4(13) . . ?
O2A C3A C4A 121.9(10) . . ?
C3A O2A Cd01 147.6(10) . . ?
N5A C7A H7AA 109.5 . . ?
N5A C7A H7AB 109.5 . . ?
N5A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
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
Cd01 O005 2.3501(14) 7_666 ?
Cd01 O005 2.3501(14) 8_465 ?
Cd01 O009 2.2313(17) 2_655 ?
Cd01 O009 2.2312(17) . ?
Cd01 O2 2.232(3) . ?
Cd01 O2 2.232(3) 2_655 ?
Cd01 O2A 2.257(6) 2_655 ?
Cd01 O2A 2.257(6) . ?
Cd02 O003 2.3963(16) 8_465 ?
Cd02 O004 2.3502(16) 5_666 ?
Cd02 O005 2.3736(16) 8_465 ?
Cd02 O006 2.3659(16) 5_666 ?
Cd02 O008 2.1965(17) . ?
Cd02 N00A 2.2722(19) . ?
Cd02 C00C 2.690(2) 5_666 ?
Cd02 C00F 2.742(2) 8_465 ?
O003 C00F 1.245(2) . ?
O004 C00C 1.244(3) . ?
O005 C00F 1.277(3) . ?
O006 C00C 1.257(2) . ?
N007 C00G 1.388(2) . ?
N007 C00W 1.448(3) . ?
N007 C011 1.456(3) . ?
O008 C00U 1.242(3) . ?
O009 C00U 1.253(3) . ?
N00A C013 1.313(4) . ?
N00A C01A 1.368(3) . ?
C00B C00C 1.501(3) . ?
C00B C00E 1.406(3) . ?
C00B C00Z 1.397(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.397(3) . ?
C00D C00R 1.386(3) . ?
C00E C00I 1.490(3) . ?
C00E C00K 1.396(3) . ?
C00F C00X 1.500(3) . ?
C00G C016 1.405(3) . ?
N00H C013 1.343(3) . ?
N00H C01D 1.364(3) . ?
N00H C01E 1.463(3) . ?
C00I C00L 1.396(3) . ?
C00I C00P 1.392(3) . ?
C00J C00Q 1.485(3) . ?
C00J C00S 1.392(3) . ?
C00J C010 1.394(3) . ?
C00K H00K 0.9300 . ?
C00K C012 1.385(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.384(3) . ?
C00M H00M 0.9300 . ?
C00M C00N 1.397(3) . ?
C00M C00P 1.384(3) . ?
C00N C00O 1.385(3) . ?
C00N C00W 1.517(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q C00X 1.408(3) . ?
C00Q C01B 1.393(3) . ?
C00R C00U 1.496(3) . ?
C00R C015 1.385(3) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.382(3) . ?
C00T C00V 1.385(3) . ?
C00T C00Y 1.384(4) . ?
C00T C011 1.508(3) . ?
C00V H00V 0.9300 . ?
C00W H00A 0.9700 . ?
C00W H00B 0.9700 . ?
C00X C018 1.391(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.385(4) . ?
C00Z H00Z 0.9300 . ?
C00Z C014 1.380(4) . ?
C010 H010 0.9300 . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C012 H012 0.9300 . ?
C012 C014 1.382(4) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C01C 1.376(4) . ?
C016 H016 0.9300 . ?
C016 C01C 1.385(3) . ?
C017 H017 0.9300 . ?
C017 C018 1.388(4) . ?
C017 C01G 1.370(5) . ?
C018 H018 0.9300 . ?
C01A H01C 0.9300 . ?
C01A C01D 1.360(3) . ?
C01B H01D 0.9300 . ?
C01B C01G 1.377(4) . ?
C01C H01E 0.9300 . ?
C01D H01F 0.9300 . ?
C01E H01G 0.9700 . ?
C01E H01H 0.9700 . ?
C01E C01F 1.517(4) . ?
C01F C01F 1.509(6) 5_656 ?
C01F H01I 0.9700 . ?
C01F H01J 0.9700 . ?
C01G H01K 0.9300 . ?
O2 C3 1.240(4) . ?
C3 C4 1.501(5) . ?
C3 N5 1.320(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
N5 C6 1.463(5) . ?
N5 C7 1.467(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
N5A C6A 1.478(15) . ?
N5A C3A 1.296(12) . ?
N5A C7A 1.478(11) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C4A C3A 1.481(16) . ?
C3A O2A 1.295(12) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
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
Cd01 O005 C00F Cd02 -145.7(3) 7_666 . . 8_566 ?
Cd01 O005 C00F O003 -141.7(2) 7_666 . . . ?
Cd01 O005 C00F C00X 39.1(4) 7_666 . . . ?
Cd01 O009 C00U O008 -66.8(4) . . . . ?
Cd01 O009 C00U C00R 113.3(3) . . . . ?
Cd01 O2 C3 C4 -13.7(11) . . . . ?
Cd01 O2 C3 N5 168.8(4) . . . . ?
Cd02 O003 C00F O005 -4.0(2) 8_566 . . . ?
Cd02 O003 C00F C00X 175.15(16) 8_566 . . . ?
Cd02 O004 C00C O006 9.8(2) 5_666 . . . ?
Cd02 O004 C00C C00B -168.67(16) 5_666 . . . ?
Cd02 O005 C00F O003 4.0(2) 8_566 . . . ?
Cd02 O005 C00F C00X -175.11(16) 8_566 . . . ?
Cd02 O006 C00C O004 -9.8(2) 5_666 . . . ?
Cd02 O006 C00C C00B 168.74(16) 5_666 . . . ?
Cd02 O008 C00U O009 20.2(3) . . . . ?
Cd02 O008 C00U C00R -159.93(15) . . . . ?
Cd02 N00A C013 N00H -162.87(17) . . . . ?
Cd02 N00A C01A C01D 162.41(19) . . . . ?
O003 C00F C00X C00Q -56.6(3) . . . . ?
O003 C00F C00X C018 119.6(2) . . . . ?
O005 C00F C00X C00Q 122.5(2) . . . . ?
O005 C00F C00X C018 -61.3(3) . . . . ?
N007 C00G C016 C01C -177.2(2) . . . . ?
N00A C01A C01D N00H -0.2(3) . . . . ?
C00B C00E C00I C00L -135.0(2) . . . . ?
C00B C00E C00I C00P 46.2(3) . . . . ?
C00B C00E C00K C012 0.2(3) . . . . ?
C00B C00Z C014 C012 1.2(4) . . . . ?
C00C C00B C00E C00I 4.7(3) . . . . ?
C00C C00B C00E C00K -178.29(18) . . . . ?
C00C C00B C00Z C014 177.6(2) . . . . ?
C00D C00G C016 C01C 1.7(3) . . . . ?
C00D C00R C00U O008 9.2(3) . . . . ?
C00D C00R C00U O009 -170.8(2) . . . . ?
C00D C00R C015 C01C 1.2(4) . . . . ?
C00E C00B C00C O004 45.2(3) . . . . ?
C00E C00B C00C O006 -133.3(2) . . . . ?
C00E C00B C00Z C014 -1.1(3) . . . . ?
C00E C00I C00L C00O -179.6(2) . . . . ?
C00E C00I C00P C00M -179.91(19) . . . . ?
C00E C00K C012 C014 0.0(4) . . . . ?
C00F C00X C018 C017 -175.2(2) . . . . ?
C00G N007 C00W C00N 90.4(2) . . . . ?
C00G N007 C011 C00T 76.1(3) . . . . ?
C00G C00D C00R C00U 175.77(19) . . . . ?
C00G C00D C00R C015 -0.6(3) . . . . ?
C00G C016 C01C C015 -1.1(4) . . . . ?
N00H C01E C01F C01F -63.9(4) . . . 5_656 ?
C00I C00E C00K C012 177.3(2) . . . . ?
C00I C00L C00O C00N -0.6(3) . . . . ?
C00J C00Q C00X C00F -5.7(3) . . . . ?
C00J C00Q C00X C018 178.1(2) . . . . ?
C00J C00Q C01B C01G -179.2(3) . . . . ?
C00J C00S C00V C00T 0.1(3) . . . . ?
C00K C00E C00I C00L 48.0(3) . . . . ?
C00K C00E C00I C00P -130.8(2) . . . . ?
C00K C012 C014 C00Z -0.6(4) . . . . ?
C00L C00I C00P C00M 1.2(3) . . . . ?
C00M C00N C00O C00L 1.4(3) . . . . ?
C00M C00N C00W N007 144.96(19) . . . . ?
C00N C00M C00P C00I -0.4(3) . . . . ?
C00O C00N C00W N007 -35.4(3) . . . . ?
C00P C00I C00L C00O -0.7(3) . . . . ?
C00P C00M C00N C00O -0.9(3) . . . . ?
C00P C00M C00N C00W 178.8(2) . . . . ?
C00Q C00J C00S C00V -178.74(19) . . . . ?
C00Q C00J C010 C00Y 178.7(2) . . . . ?
C00Q C00X C018 C017 1.0(4) . . . . ?
C00Q C01B C01G C017 0.9(6) . . . . ?
C00R C00D C00G N007 178.0(2) . . . . ?
C00R C00D C00G C016 -0.9(3) . . . . ?
C00R C015 C01C C016 -0.4(4) . . . . ?
C00S C00J C00Q C00X -38.8(3) . . . . ?
C00S C00J C00Q C01B 138.8(2) . . . . ?
C00S C00J C010 C00Y -0.3(3) . . . . ?
C00T C00Y C010 C00J -0.1(4) . . . . ?
C00U C00R C015 C01C -175.0(2) . . . . ?
C00V C00T C00Y C010 0.4(3) . . . . ?
C00V C00T C011 N007 -143.7(2) . . . . ?
C00W N007 C00G C00D 11.8(3) . . . . ?
C00W N007 C00G C016 -169.4(2) . . . . ?
C00W N007 C011 C00T -123.1(2) . . . . ?
C00W C00N C00O C00L -178.2(2) . . . . ?
C00X C00Q C01B C01G -1.5(4) . . . . ?
C00Y C00T C00V C00S -0.4(3) . . . . ?
C00Y C00T C011 N007 38.6(3) . . . . ?
C00Z C00B C00C O004 -133.4(2) . . . . ?
C00Z C00B C00C O006 48.0(3) . . . . ?
C00Z C00B C00E C00I -176.70(19) . . . . ?
C00Z C00B C00E C00K 0.4(3) . . . . ?
C010 C00J C00Q C00X 142.3(2) . . . . ?
C010 C00J C00Q C01B -40.2(3) . . . . ?
C010 C00J C00S C00V 0.2(3) . . . . ?
C011 N007 C00G C00D 171.1(2) . . . . ?
C011 N007 C00G C016 -10.1(3) . . . . ?
C011 N007 C00W C00N -69.6(3) . . . . ?
C011 C00T C00V C00S -178.20(19) . . . . ?
C011 C00T C00Y C010 178.1(2) . . . . ?
C013 N00A C01A C01D 0.2(3) . . . . ?
C013 N00H C01D C01A 0.1(3) . . . . ?
C013 N00H C01E C01F 111.5(3) . . . . ?
C015 C00R C00U O008 -174.4(2) . . . . ?
C015 C00R C00U O009 5.5(3) . . . . ?
C018 C017 C01G C01B 0.7(6) . . . . ?
C01A N00A C013 N00H -0.1(3) . . . . ?
C01B C00Q C00X C00F 176.7(2) . . . . ?
C01B C00Q C00X C018 0.5(3) . . . . ?
C01D N00H C013 N00A -0.1(3) . . . . ?
C01D N00H C01E C01F -68.4(4) . . . . ?
C01E N00H C013 N00A -179.9(2) . . . . ?
C01E N00H C01D C01A -180.0(3) . . . . ?
C01G C017 C018 C00X -1.7(5) . . . . ?
O2 C3 N5 C6 177.8(12) . . . . ?
O2 C3 N5 C7 1.3(11) . . . . ?
C4 C3 N5 C6 0.1(16) . . . . ?
C4 C3 N5 C7 -176.4(7) . . . . ?
N5A C3A O2A Cd01 167.2(8) . . . . ?
C6A N5A C3A C4A 3(3) . . . . ?
C6A N5A C3A O2A 178(2) . . . . ?
C4A C3A O2A Cd01 -18(3) . . . . ?
C7A N5A C3A C4A -176.9(13) . . . . ?
C7A N5A C3A O2A -2(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.332 0.250 33.6 9.1 '0.9 H2O'
2 0.000 0.668 0.750 33.6 9.7 '0.9 H2O'
3 0.113 0.501 0.094 18.1 0.4 ?
4 0.113 0.499 0.594 18.1 0.4 ?
5 0.387 0.001 0.406 18.1 0.7 ?
6 0.387 -0.001 0.906 18.1 0.8 ?
7 0.500 0.168 0.750 33.6 9.7 '0.9 H2O'
8 0.500 0.832 0.250 33.6 9.1 '0.9 H2O'
9 0.613 0.001 0.094 18.1 0.4 ?
10 0.613 -0.001 0.594 18.1 0.4 ?
11 0.887 0.501 0.406 18.1 0.7 ?
12 0.887 0.499 0.906 18.1 0.8 ?
