#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:22:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180036 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033003.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_7033003
loop_
_publ_author_name
'Sreenivasu Mummidivarapu, V. V.'
'Hinge, Vijaya Kumar'
'Rao, Chebrolu Pulla'
_publ_section_title
;
 Interaction of a dinuclear fluorescent Cd(II) complex of calix[4]arene
 conjugate with phosphates and its applicability in cell imaging.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1130
_journal_page_last               1141
_journal_paper_doi               10.1039/c4dt01726a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C156 H196 Cd2 N16 O16'
_chemical_formula_sum            'C156 H196 Cd2 N16 O16'
_chemical_formula_weight         2776.08
_chemical_melting_point          2673.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-10-21
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.89(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.44(9)
_cell_length_b                   16.05(4)
_cell_length_c                   43.090(10)
_cell_measurement_reflns_used    14319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.68
_cell_volume                     22631(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b28'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b28'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         22087
_refine_ls_number_restraints     209
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0976
_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)+(0.1962P)²+67.5905P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2982
_refine_ls_wR_factor_ref         0.3148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16263
_reflns_number_total             22087
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01726a2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '2400C' was changed to '2673.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033002--7033003.cif.
;
_cod_original_cell_volume        22631(83)
_cod_database_code               7033003
#BEGIN Tags that were not found in dictionaries:
_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, All O(H) groups
2. Restrained distances
 O004-H004
 0.87 with sigma of 0.01
 O00B-H00B
 0.87 with sigma of 0.01
 C01G-H004
 1.892575 with sigma of 0.02
 Cd01-H004
 3.120895 with sigma of 0.02
 C028-H00B
 1.951824 with sigma of 0.02
 Cd02-H00B
 3.236933 with sigma of 0.02
 C3-C02A \\sim C1-C02A \\sim C2-C02A
 with sigma of 0.001
 C01Z-C1 \\sim C01Z-C2 \\sim C01Z-C3 \\sim C1-C2 \\sim C1-C3 \\sim C2-C3
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1 \\sim C02A-C2 \\sim C02A-C3
 with sigma of 0.001
 C1A-C2A \\sim C1A-C3A \\sim C2A-C3A
 with sigma of 0.002
 C02A-C01Z \\sim C02A-C1A \\sim C02A-C2A \\sim C02A-C3A
 with sigma of 0.001
3. Rigid bond restraints
 C034, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02U, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C029, C031
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01P, C029
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C02H, C02V
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C029) \\sim Ueq, Uanis(C031) \\sim Ueq, Uanis(C034) \\sim Ueq, Uanis(C02U) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
5. Others
 Sof(C1A)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=Sof(C2A)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=
 Sof(C3A)=Sof(H3AB)=Sof(H3AC)=Sof(H3AD)=1-FVAR(1)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(1)
6.a Riding coordinates:
 C02Z(H5AA,H6AA,H7AA), C2A(H2AB,H2AC,H2AD)
6.b Secondary CH2 refined with riding coordinates:
 C00X(H00C,H00D), C011(H01A,H01B), C014(H01C,H01D), C01E(H01E,H01F), C01F(H01G,
 H01H), C01G(H01I,H01J), C01M(H01L,H01M), C01S(H01P,H01Q), C01X(H01R,H01S),
 C020(H02A,H02B), C027(H02C,H02D), C028(H02E,H02F)
6.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00Y(H00Y), C00Z(H00Z), C012(H012), C013(H013), C015(H015),
 C017(H017), C01K(H01K), C01N(H01N), C01O(H01O), C01V(H01V), C01W(H01W),
 C022(H022), C023(H023), C024(H024), C025(H025)
6.d Idealised Me refined as rotating group:
 C02D(H02G,H02H,H02I), C02I(H02J,H02K,H02L), C02M(H02M,H02N,H02O), C02O(H02P,
 H02Q,H02R), C02P(H02S,H02T,H02U), C02S(H02V,H02W,H02X), C02U(H02Y,H02Z,H02{),
 C02V(H02,H02|,H02}), C02W(H0AA,H1AA,H02~), C02Y(H2AA,H3AA,H4AA), C031(H03A,
 H03B,H03C), C032(H03D,H03E,H03F), C033(H03G,H03H,H03I), C034(H03J,H03K,H03L),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C1A(H1AB,H1AC,H1AD),
 C3A(H3AB,H3AC,H3AD)
6.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O00A(H00A)
;
_shelx_estimated_absorpt_t_max   0.955
_shelx_estimated_absorpt_t_min   0.955
_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.
;
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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 0.7500 0.45599(3) 0.5000 0.03359(16) Uani 1 2 d DS T P . .
Cd02 Cd 0.7500 0.80077(3) 0.5000 0.04055(17) Uani 1 2 d DS T P . .
O004 O 0.76553(9) 0.5669(2) 0.53811(7) 0.0350(7) Uani 1 1 d D . . . .
H004 H 0.7529(6) 0.611(2) 0.5435(12) 0.053 Uiso 1 1 d D U . . .
O005 O 0.72351(10) 0.7065(2) 0.52890(8) 0.0387(7) Uani 1 1 d . . . . .
O006 O 0.65114(11) 0.7798(2) 0.38391(8) 0.0452(8) Uani 1 1 d . . . . .
H006 H 0.6665 0.7435 0.3785 0.068 Uiso 1 1 calc R U . . .
O007 O 0.69522(10) 0.6356(2) 0.37047(8) 0.0428(8) Uani 1 1 d . . . . .
O008 O 0.76828(11) 0.3800(2) 0.46171(8) 0.0424(8) Uani 1 1 d . . . . .
O009 O 0.58185(10) 0.7247(3) 0.42027(8) 0.0458(8) Uani 1 1 d . . . . .
O00A O 0.61370(11) 0.5916(2) 0.39154(8) 0.0459(8) Uani 1 1 d . . . . .
H00A H 0.6023 0.6205 0.4035 0.069 Uiso 1 1 calc R U . . .
O00B O 0.81777(13) 0.8679(2) 0.50046(10) 0.0494(9) Uani 1 1 d D . . . .
H00B H 0.8291(12) 0.899(3) 0.4880(5) 0.074 Uiso 1 1 d D U . . .
N00C N 0.81823(12) 0.4523(3) 0.51980(10) 0.0388(9) Uani 1 1 d . . . . .
N00F N 0.62903(12) 0.6272(2) 0.51440(10) 0.0370(9) Uani 1 1 d . . . . .
C00H C 0.84176(17) 0.3718(3) 0.47927(13) 0.0418(12) Uani 1 1 d . . . . .
N00I N 0.57290(15) 0.6123(3) 0.48058(12) 0.0519(11) Uani 1 1 d . . . . .
C00K C 0.62489(15) 0.6969(3) 0.49741(11) 0.0366(10) Uani 1 1 d . . . . .
H00K H 0.6426 0.7438 0.5000 0.044 Uiso 1 1 calc R U . . .
N00L N 0.59706(15) 0.5748(3) 0.50338(12) 0.0538(12) Uani 1 1 d . . . . .
N00M N 0.75917(15) 0.4000(3) 0.38541(11) 0.0516(11) Uani 1 1 d . . . . .
N00N N 0.77274(15) 0.8615(3) 0.54800(12) 0.0502(11) Uani 1 1 d . . . . .
C00O C 0.70909(14) 0.7263(3) 0.55359(11) 0.0378(10) Uani 1 1 d . . . . .
N00Q N 0.75016(17) 0.4852(4) 0.34661(11) 0.0637(15) Uani 1 1 d . . . . .
C00R C 0.72336(16) 0.7926(3) 0.57485(13) 0.0444(11) Uani 1 1 d . . . . .
C00S C 0.80358(17) 0.3597(3) 0.45700(12) 0.0413(11) Uani 1 1 d . . . . .
N00T N 0.75649(19) 0.4052(4) 0.35412(12) 0.0688(16) Uani 1 1 d . . . . .
C00U C 0.67736(14) 0.6757(3) 0.56165(12) 0.0403(11) Uani 1 1 d . . . . .
C00V C 0.67146(15) 0.6965(4) 0.31938(11) 0.0438(12) Uani 1 1 d . . . . .
C00W C 0.67196(15) 0.6276(3) 0.33979(11) 0.0389(11) Uani 1 1 d . . . . .
C00X C 0.82990(15) 0.4962(4) 0.55043(12) 0.0473(13) Uani 1 1 d . . . . .
H00C H 0.8599 0.5039 0.5559 0.057 Uiso 1 1 calc R U . . .
H00D H 0.8216 0.4630 0.5674 0.057 Uiso 1 1 calc R U . . .
C00Y C 0.70603(16) 0.8063(4) 0.60160(13) 0.0477(13) Uani 1 1 d . . . . .
H00Y H 0.7166 0.8504 0.6156 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.84601(15) 0.4152(3) 0.50852(12) 0.0428(11) Uani 1 1 d . . . . .
H00Z H 0.8728 0.4169 0.5213 0.051 Uiso 1 1 calc R U . . .
C010 C 0.60398(17) 0.4742(4) 0.35777(12) 0.0461(12) Uani 1 1 d . . . . .
C011 C 0.66123(16) 0.6030(3) 0.54089(12) 0.0427(11) Uani 1 1 d . . . . .
H01A H 0.6839 0.5774 0.5327 0.051 Uiso 1 1 calc R U . . .
H01B H 0.6505 0.5606 0.5537 0.051 Uiso 1 1 calc R U . . .
C012 C 0.49618(17) 0.6927(4) 0.35370(14) 0.0559(15) Uani 1 1 d . . . . .
H012 H 0.4768 0.6508 0.3456 0.067 Uiso 1 1 calc R U . . .
C013 C 0.75357(16) 0.4728(4) 0.39845(12) 0.0472(12) Uani 1 1 d . . . . .
H013 H 0.7536 0.4843 0.4201 0.057 Uiso 1 1 calc R U . . .
C014 C 0.69209(17) 0.7778(4) 0.32973(13) 0.0486(13) Uani 1 1 d . . . . .
H01C H 0.7067 0.7979 0.3134 0.058 Uiso 1 1 calc R U . . .
H01D H 0.7123 0.7698 0.3498 0.058 Uiso 1 1 calc R U . . .
C015 C 0.5789(2) 0.4123(4) 0.34169(13) 0.0573(15) Uani 1 1 d . . . . .
H015 H 0.5899 0.3733 0.3292 0.069 Uiso 1 1 calc R U . . .
C016 C 0.58939(15) 0.6864(3) 0.47520(12) 0.0405(11) Uani 1 1 d . . . . .
C017 C 0.64721(17) 0.6897(4) 0.28819(12) 0.0461(12) Uani 1 1 d . . . . .
H017 H 0.6460 0.7353 0.2739 0.055 Uiso 1 1 calc R U . . .
C018 C 0.64980(16) 0.5574(4) 0.33111(11) 0.0465(13) Uani 1 1 d . . . . .
C019 C 0.62544(18) 0.6182(4) 0.27829(12) 0.0507(14) Uani 1 1 d . . . . .
C01A C 0.74770(16) 0.5282(4) 0.37327(12) 0.0473(13) Uani 1 1 d . . . . .
C01B C 0.58647(16) 0.5333(4) 0.37596(12) 0.0471(13) Uani 1 1 d . . . . .
C01C C 0.55279(15) 0.8169(4) 0.37747(12) 0.0461(12) Uani 1 1 d . . . . .
C01D C 0.64202(16) 0.8389(4) 0.36050(12) 0.0466(12) Uani 1 1 d . . . . .
C01E C 0.64694(16) 0.4853(4) 0.35326(11) 0.0454(12) Uani 1 1 d . . . . .
H01E H 0.6561 0.4335 0.3444 0.054 Uiso 1 1 calc R U . . .
H01F H 0.6652 0.4958 0.3741 0.054 Uiso 1 1 calc R U . . .
C01F C 0.73859(15) 0.6185(4) 0.37303(13) 0.0464(13) Uani 1 1 d . . . . .
H01G H 0.7542 0.6440 0.3928 0.056 Uiso 1 1 calc R U . . .
H01H H 0.7478 0.6449 0.3549 0.056 Uiso 1 1 calc R U . . .
C01G C 0.80844(15) 0.5813(4) 0.54757(12) 0.0433(11) Uani 1 1 d D . . . .
H01I H 0.8146 0.6107 0.5682 0.052 Uiso 1 1 calc R U . . .
H01J H 0.8181 0.6161 0.5316 0.052 Uiso 1 1 calc R U . . .
C01H C 0.80695(19) 0.3224(3) 0.42772(13) 0.0499(14) Uani 1 1 d . . . . .
C01I C 0.54566(17) 0.5285(4) 0.37802(12) 0.0515(14) Uani 1 1 d . . . . .
C01J C 0.5374(2) 0.4060(4) 0.34348(13) 0.0559(15) Uani 1 1 d . U . . .
C01K C 0.6480(2) 0.9050(4) 0.31150(15) 0.0574(15) Uani 1 1 d . . . . .
H01K H 0.6603 0.9069 0.2935 0.069 Uiso 1 1 calc R U . . .
C01L C 0.52454(16) 0.6766(4) 0.38140(12) 0.0460(12) Uani 1 1 d . . . . .
C01M C 0.58490(17) 0.8819(3) 0.38851(13) 0.0457(12) Uani 1 1 d . . . . .
H01L H 0.6028 0.8638 0.4086 0.055 Uiso 1 1 calc R U . . .
H01M H 0.5717 0.9349 0.3925 0.055 Uiso 1 1 calc R U . . .
C01N C 0.62621(17) 0.5514(4) 0.29995(11) 0.0473(13) Uani 1 1 d . . . . .
H01N H 0.6108 0.5024 0.2935 0.057 Uiso 1 1 calc R U . . .
C01O C 0.87872(18) 0.3409(4) 0.47209(13) 0.0524(14) Uani 1 1 d . . . . .
H01O H 0.9034 0.3481 0.4873 0.063 Uiso 1 1 calc R U . . .
C01P C 0.4949(2) 0.7695(5) 0.33694(16) 0.0659(16) Uani 1 1 d . U . . .
C01Q C 0.55241(15) 0.7415(4) 0.39319(12) 0.0500(14) Uani 1 1 d . . . . .
C01R C 0.66052(17) 0.8421(4) 0.33462(13) 0.0481(12) Uani 1 1 d . . . . .
C01S C 0.7690(2) 0.3149(4) 0.40256(13) 0.0560(15) Uani 1 1 d . . . . .
H01P H 0.7459 0.2978 0.4122 0.067 Uiso 1 1 calc R U . . .
H01Q H 0.7728 0.2717 0.3870 0.067 Uiso 1 1 calc R U . . .
C01T C 0.61036(18) 0.8949(4) 0.36338(14) 0.0506(13) Uani 1 1 d . . . . .
C01U C 0.8802(2) 0.3007(4) 0.44390(13) 0.0602(17) Uani 1 1 d . . . . .
C01V C 0.60077(19) 0.9561(4) 0.34076(15) 0.0595(16) Uani 1 1 d . . . . .
H01V H 0.5807 0.9960 0.3433 0.071 Uiso 1 1 calc R U . . .
C01W C 0.75673(18) 0.8494(4) 0.57192(14) 0.0503(13) Uani 1 1 d . . . . .
H01W H 0.7678 0.8813 0.5903 0.060 Uiso 1 1 calc R U . . .
C01X C 0.56905(16) 0.7441(4) 0.44961(12) 0.0465(12) Uani 1 1 d . . . . .
H01R H 0.5390 0.7384 0.4465 0.056 Uiso 1 1 calc R U . . .
H01S H 0.5764 0.8024 0.4558 0.056 Uiso 1 1 calc R U . . .
C01Y C 0.6186(2) 0.9635(4) 0.31411(15) 0.0588(16) Uani 1 1 d . . . . .
C01Z C 0.67433(15) 0.7587(4) 0.60840(12) 0.0521(14) Uani 1 1 d D U . . .
C020 C 0.52708(18) 0.5918(5) 0.39621(14) 0.0584(16) Uani 1 1 d . . . . .
H02A H 0.5436 0.5952 0.4181 0.070 Uiso 1 1 calc R U . . .
H02B H 0.4993 0.5733 0.3976 0.070 Uiso 1 1 calc R U . . .
C022 C 0.52410(19) 0.8284(4) 0.34953(14) 0.0563(15) Uani 1 1 d . . . . .
H022 H 0.5245 0.8794 0.3384 0.068 Uiso 1 1 calc R U . . .
C023 C 0.66135(17) 0.6930(4) 0.58852(13) 0.0477(12) Uani 1 1 d . . . . .
H023 H 0.6406 0.6577 0.5932 0.057 Uiso 1 1 calc R U . . .
C024 C 0.5214(2) 0.4649(4) 0.36152(14) 0.0579(16) Uani 1 1 d . . . . .
H024 H 0.4934 0.4618 0.3626 0.070 Uiso 1 1 calc R U . . .
C025 C 0.8439(2) 0.2949(4) 0.42187(15) 0.0624(18) Uani 1 1 d . . . . .
H025 H 0.8443 0.2710 0.4018 0.075 Uiso 1 1 calc R U . . .
C026 C 0.5994(2) 0.6086(5) 0.24463(13) 0.0623(17) Uani 1 1 d . . . . .
C027 C 0.80589(19) 0.9212(4) 0.55041(16) 0.0564(14) Uani 1 1 d . . . . .
H02C H 0.8183 0.9315 0.5730 0.068 Uiso 1 1 calc R U . . .
H02D H 0.7952 0.9748 0.5407 0.068 Uiso 1 1 calc R U . . .
C028 C 0.83735(18) 0.8874(4) 0.53373(15) 0.0518(13) Uani 1 1 d D . . . .
H02E H 0.8593 0.9289 0.5342 0.062 Uiso 1 1 calc R U . . .
H02F H 0.8497 0.8363 0.5446 0.062 Uiso 1 1 calc R U . . .
C029 C 0.4621(3) 0.7834(6) 0.3076(2) 0.0862(13) Uani 1 1 d . U . . .
C02A C 0.65719(13) 0.7753(3) 0.63857(10) 0.0632(17) Uani 1 1 d D U . . .
C02D C 0.6028(3) 0.6857(5) 0.22498(15) 0.080(2) Uani 1 1 d . . . . .
H02G H 0.5905 0.7333 0.2338 0.120 Uiso 1 1 calc R U . . .
H02H H 0.5885 0.6762 0.2030 0.120 Uiso 1 1 calc R U . . .
H02I H 0.6317 0.6974 0.2254 0.120 Uiso 1 1 calc R U . . .
C02F C 0.5099(2) 0.3391(5) 0.32480(17) 0.0703(18) Uani 1 1 d . U . . .
C02H C 0.6045(3) 1.0313(5) 0.28932(19) 0.0774(19) Uani 1 1 d . U . . .
C02I C 0.6149(3) 0.5348(5) 0.22828(15) 0.084(2) Uani 1 1 d . . . . .
H02J H 0.6444 0.5404 0.2297 0.125 Uiso 1 1 calc R U . . .
H02K H 0.6009 0.5335 0.2059 0.125 Uiso 1 1 calc R U . . .
H02L H 0.6093 0.4831 0.2387 0.125 Uiso 1 1 calc R U . . .
C02L C 0.9218(3) 0.2716(7) 0.43750(17) 0.103(3) Uani 1 1 d . U . . .
C02M C 0.9201(3) 0.2424(7) 0.4051(2) 0.115(4) Uani 1 1 d . U . . .
H02M H 0.9036 0.1915 0.4014 0.172 Uiso 1 1 calc R U . . .
H02N H 0.9478 0.2307 0.4021 0.172 Uiso 1 1 calc R U . . .
H02O H 0.9076 0.2855 0.3901 0.172 Uiso 1 1 calc R U . . .
C02O C 0.5562(3) 0.5933(7) 0.24660(19) 0.094(3) Uani 1 1 d . . . . .
H02P H 0.5548 0.5466 0.2610 0.140 Uiso 1 1 calc R U . . .
H02Q H 0.5402 0.5799 0.2255 0.140 Uiso 1 1 calc R U . . .
H02R H 0.5449 0.6434 0.2546 0.140 Uiso 1 1 calc R U . . .
C02P C 0.4795(4) 0.3873(8) 0.2971(3) 0.127(4) Uani 1 1 d . U . . .
H02S H 0.4764 0.4451 0.3036 0.191 Uiso 1 1 calc R U . . .
H02T H 0.4528 0.3598 0.2930 0.191 Uiso 1 1 calc R U . . .
H02U H 0.4906 0.3866 0.2778 0.191 Uiso 1 1 calc R U . . .
C02S C 0.9527(3) 0.3543(10) 0.4421(3) 0.135(4) Uani 1 1 d . U . . .
H02V H 0.9450 0.3915 0.4238 0.202 Uiso 1 1 calc R U . . .
H02W H 0.9810 0.3359 0.4437 0.202 Uiso 1 1 calc R U . . .
H02X H 0.9504 0.3842 0.4615 0.202 Uiso 1 1 calc R U . . .
C02U C 0.4725(3) 0.8654(6) 0.2885(2) 0.0936(18) Uani 1 1 d . U . . .
H02Y H 0.4711 0.9153 0.3013 0.140 Uiso 1 1 calc R U . . .
H02Z H 0.4527 0.8701 0.2684 0.140 Uiso 1 1 calc R U . . .
H02{ H 0.5001 0.8603 0.2843 0.140 Uiso 1 1 calc R U . . .
C02V C 0.6146(4) 1.1205(5) 0.3063(3) 0.111(4) Uani 1 1 d . U . . .
H02 H 0.6008 1.1249 0.3242 0.167 Uiso 1 1 calc R U . . .
H02| H 0.6049 1.1650 0.2910 0.167 Uiso 1 1 calc R U . . .
H02} H 0.6441 1.1259 0.3139 0.167 Uiso 1 1 calc R U . . .
C02W C 0.6268(4) 1.0275(8) 0.2628(3) 0.140(5) Uani 1 1 d . . . . .
H0AA H 0.6563 1.0267 0.2714 0.210 Uiso 1 1 calc R U . . .
H1AA H 0.6199 1.0764 0.2491 0.210 Uiso 1 1 calc R U . . .
H02~ H 0.6190 0.9767 0.2503 0.210 Uiso 1 1 calc R U . . .
C02Y C 0.9403(4) 0.2103(9) 0.4639(3) 0.156(6) Uani 1 1 d . U . . .
H2AA H 0.9392 0.2346 0.4846 0.234 Uiso 1 1 calc R U . . .
H3AA H 0.9688 0.1989 0.4629 0.234 Uiso 1 1 calc R U . . .
H4AA H 0.9247 0.1581 0.4611 0.234 Uiso 1 1 calc R U . . .
C02Z C 0.4854(4) 0.2972(8) 0.3446(3) 0.136(5) Uani 1 1 d . U . . .
H5AA H 0.4758 0.2431 0.3355 0.204 Uiso 1 1 d R U . . .
H6AA H 0.4618 0.3324 0.3458 0.204 Uiso 1 1 d R U . . .
H7AA H 0.5020 0.2890 0.3659 0.204 Uiso 1 1 d R U . . .
C031 C 0.4625(3) 0.7164(6) 0.2834(2) 0.0937(18) Uani 1 1 d . U . . .
H03A H 0.4907 0.7049 0.2817 0.141 Uiso 1 1 calc R U . . .
H03B H 0.4468 0.7348 0.2628 0.141 Uiso 1 1 calc R U . . .
H03C H 0.4502 0.6656 0.2900 0.141 Uiso 1 1 calc R U . . .
C032 C 0.5590(4) 1.0250(9) 0.2782(3) 0.142(5) Uani 1 1 d . . . . .
H03D H 0.5521 0.9712 0.2677 0.214 Uiso 1 1 calc R U . . .
H03E H 0.5494 1.0702 0.2632 0.214 Uiso 1 1 calc R U . . .
H03F H 0.5458 1.0294 0.2964 0.214 Uiso 1 1 calc R U . . .
C033 C 0.5330(3) 0.2789(7) 0.3088(3) 0.127(4) Uani 1 1 d . U . . .
H03G H 0.5511 0.3094 0.2977 0.190 Uiso 1 1 calc R U . . .
H03H H 0.5137 0.2456 0.2935 0.190 Uiso 1 1 calc R U . . .
H03I H 0.5492 0.2420 0.3247 0.190 Uiso 1 1 calc R U . . .
C034 C 0.4232(3) 0.8046(6) 0.3162(2) 0.0948(18) Uani 1 1 d . U . . .
H03J H 0.4124 0.7556 0.3252 0.142 Uiso 1 1 calc R U . . .
H03K H 0.4037 0.8228 0.2972 0.142 Uiso 1 1 calc R U . . .
H03L H 0.4276 0.8497 0.3318 0.142 Uiso 1 1 calc R U . . .
C1 C 0.6645(4) 0.8676(5) 0.6485(3) 0.126(8) Uani 0.637(17) 1 d D U P A 1
H1A H 0.6937 0.8765 0.6572 0.188 Uiso 0.637(17) 1 calc R U P A 1
H1B H 0.6489 0.8812 0.6648 0.188 Uiso 0.637(17) 1 calc R U P A 1
H1C H 0.6556 0.9036 0.6300 0.188 Uiso 0.637(17) 1 calc R U P A 1
C2 C 0.6792(4) 0.7182(8) 0.66576(17) 0.139(9) Uani 0.637(17) 1 d D U P A 1
H2A H 0.6668 0.6626 0.6633 0.209 Uiso 0.637(17) 1 calc R U P A 1
H2B H 0.6765 0.7418 0.6862 0.209 Uiso 0.637(17) 1 calc R U P A 1
H2C H 0.7082 0.7140 0.6650 0.209 Uiso 0.637(17) 1 calc R U P A 1
C3 C 0.6108(2) 0.7567(9) 0.6316(2) 0.100(6) Uani 0.637(17) 1 d D U P A 1
H3A H 0.5965 0.7966 0.6159 0.150 Uiso 0.637(17) 1 calc R U P A 1
H3B H 0.6005 0.7618 0.6512 0.150 Uiso 0.637(17) 1 calc R U P A 1
H3C H 0.6059 0.7000 0.6232 0.150 Uiso 0.637(17) 1 calc R U P A 1
C1A C 0.6889(4) 0.8226(9) 0.6636(3) 0.062(6) Uani 0.363(17) 1 d D U P A 2
H1AB H 0.7159 0.7970 0.6653 0.093 Uiso 0.363(17) 1 calc R U P A 2
H1AC H 0.6809 0.8199 0.6842 0.093 Uiso 0.363(17) 1 calc R U P A 2
H1AD H 0.6900 0.8810 0.6572 0.093 Uiso 0.363(17) 1 calc R U P A 2
C2A C 0.6479(5) 0.6907(7) 0.6529(4) 0.077(6) Uani 0.363(17) 1 d D U P A 2
H2AB H 0.6196 0.6912 0.6558 0.115 Uiso 0.363(17) 1 d R U P A 2
H2AC H 0.6665 0.6829 0.6734 0.115 Uiso 0.363(17) 1 d R U P A 2
H2AD H 0.6515 0.6450 0.6386 0.115 Uiso 0.363(17) 1 d R U P A 2
C3A C 0.6173(3) 0.8270(9) 0.6312(5) 0.131(13) Uani 0.363(17) 1 d D U P A 2
H3AB H 0.6237 0.8846 0.6264 0.196 Uiso 0.363(17) 1 calc R U P A 2
H3AC H 0.6043 0.8263 0.6496 0.196 Uiso 0.363(17) 1 calc R U P A 2
H3AD H 0.5986 0.8029 0.6128 0.196 Uiso 0.363(17) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O004 Cd01 O004 84.5(2) 2_656 .
O008 Cd01 O004 87.34(17) . 2_656
O008 Cd01 O004 148.67(14) 2_656 2_656
O008 Cd01 O004 148.68(14) . .
O008 Cd01 O004 87.33(17) 2_656 .
O008 Cd01 O008 113.9(2) . 2_656
O008 Cd01 N00C 96.61(17) . 2_656
O008 Cd01 N00C 81.74(17) 2_656 2_656
O008 Cd01 N00C 81.74(17) . .
O008 Cd01 N00C 96.60(17) 2_656 .
N00C Cd01 O004 109.60(13) 2_656 .
N00C Cd01 O004 72.74(14) . .
N00C Cd01 O004 72.74(14) 2_656 2_656
N00C Cd01 O004 109.60(13) . 2_656
N00C Cd01 N00C 177.0(2) 2_656 .
O005 Cd02 O005 95.7(2) . 2_656
O005 Cd02 O00B 80.52(19) . 2_656
O005 Cd02 O00B 137.92(13) 2_656 2_656
O005 Cd02 O00B 137.92(13) . .
O005 Cd02 O00B 80.52(19) 2_656 .
O005 Cd02 N00N 83.15(18) 2_656 2_656
O005 Cd02 N00N 134.05(18) . 2_656
O005 Cd02 N00N 83.14(18) . .
O005 Cd02 N00N 134.05(18) 2_656 .
O00B Cd02 O00B 129.0(2) 2_656 .
N00N Cd02 O00B 87.43(18) 2_656 .
N00N Cd02 O00B 71.08(17) . .
N00N Cd02 O00B 87.43(18) . 2_656
N00N Cd02 O00B 71.08(17) 2_656 2_656
N00N Cd02 N00N 129.2(3) 2_656 .
Cd01 O004 H004 136.5(18) . .
C01G O004 Cd01 112.2(3) . .
C01G O004 H004 108.0(16) . .
C00O O005 Cd02 123.0(3) . .
C01D O006 H006 109.5 . .
C00W O007 C01F 113.9(4) . .
C00S O008 Cd01 131.0(3) . .
C01Q O009 C01X 113.9(4) . .
C01B O00A H00A 109.5 . .
Cd02 O00B H00B 138(2) . .
C028 O00B Cd02 108.5(3) . .
C028 O00B H00B 108.1(17) . .
C00X N00C Cd01 112.6(3) . .
C00Z N00C Cd01 128.5(4) . .
C00Z N00C C00X 118.9(4) . .
C00K N00F N00L 110.0(4) . .
C00K N00F C011 129.4(4) . .
N00L N00F C011 120.6(4) . .
C00Z C00H C00S 124.6(4) . .
C00Z C00H C01O 115.5(5) . .
C01O C00H C00S 119.8(5) . .
N00L N00I C016 109.2(5) . .
N00F C00K H00K 127.5 . .
N00F C00K C016 104.9(4) . .
C016 C00K H00K 127.5 . .
N00I N00L N00F 107.5(5) . .
N00T N00M C01S 119.9(5) . .
C013 N00M N00T 112.7(5) . .
C013 N00M C01S 127.3(5) . .
C01W N00N Cd02 123.8(4) . .
C01W N00N C027 119.0(5) . .
C027 N00N Cd02 117.1(4) . .
O005 C00O C00R 125.5(5) . .
O005 C00O C00U 118.7(5) . .
C00R C00O C00U 115.7(4) . .
N00T N00Q C01A 108.6(5) . .
C00O C00R C01W 124.8(5) . .
C00Y C00R C00O 120.3(5) . .
C00Y C00R C01W 114.9(5) . .
O008 C00S C00H 125.4(5) . .
O008 C00S C01H 119.5(5) . .
C01H C00S C00H 115.2(5) . .
N00Q N00T N00M 106.3(5) . .
C00O C00U C011 119.2(4) . .
C023 C00U C00O 121.1(5) . .
C023 C00U C011 119.7(5) . .
C00W C00V C014 123.4(5) . .
C00W C00V C017 117.4(5) . .
C017 C00V C014 119.0(5) . .
O007 C00W C00V 116.8(5) . .
C018 C00W O007 120.3(4) . .
C018 C00W C00V 122.9(5) . .
N00C C00X H00C 110.0 . .
N00C C00X H00D 110.0 . .
N00C C00X C01G 108.6(4) . .
H00C C00X H00D 108.3 . .
C01G C00X H00C 110.0 . .
C01G C00X H00D 110.0 . .
C00R C00Y H00Y 118.4 . .
C01Z C00Y C00R 123.2(5) . .
C01Z C00Y H00Y 118.4 . .
N00C C00Z C00H 128.1(5) . .
N00C C00Z H00Z 116.0 . .
C00H C00Z H00Z 116.0 . .
C015 C010 C01B 118.3(6) . .
C015 C010 C01E 121.1(5) . .
C01B C010 C01E 120.2(5) . .
N00F C011 C00U 112.2(4) . .
N00F C011 H01A 109.2 . .
N00F C011 H01B 109.2 . .
C00U C011 H01A 109.2 . .
C00U C011 H01B 109.2 . .
H01A C011 H01B 107.9 . .
C01L C012 H012 118.6 . .
C01L C012 C01P 122.7(6) . .
C01P C012 H012 118.6 . .
N00M C013 H013 128.0 . .
N00M C013 C01A 104.1(5) . .
C01A C013 H013 128.0 . .
C00V C014 H01C 109.7 . .
C00V C014 H01D 109.7 . .
C00V C014 C01R 110.0(5) . .
H01C C014 H01D 108.2 . .
C01R C014 H01C 109.7 . .
C01R C014 H01D 109.7 . .
C010 C015 H015 119.2 . .
C010 C015 C01J 121.7(6) . .
C01J C015 H015 119.2 . .
N00I C016 C00K 108.3(5) . .
N00I C016 C01X 122.2(5) . .
C00K C016 C01X 129.4(5) . .
C00V C017 H017 119.4 . .
C019 C017 C00V 121.1(5) . .
C019 C017 H017 119.4 . .
C00W C018 C01E 124.2(5) . .
C00W C018 C01N 119.0(5) . .
C01N C018 C01E 116.8(5) . .
C017 C019 C01N 119.3(5) . .
C017 C019 C026 122.4(5) . .
C01N C019 C026 118.3(6) . .
N00Q C01A C013 108.2(6) . .
N00Q C01A C01F 122.7(5) . .
C013 C01A C01F 129.0(5) . .
O00A C01B C010 114.4(5) . .
O00A C01B C01I 124.5(5) . .
C01I C01B C010 121.1(5) . .
C01Q C01C C01M 121.9(5) . .
C01Q C01C C022 117.7(5) . .
C022 C01C C01M 120.2(6) . .
O006 C01D C01R 123.3(5) . .
O006 C01D C01T 115.6(5) . .
C01R C01D C01T 120.9(5) . .
C010 C01E C018 111.0(4) . .
C010 C01E H01E 109.4 . .
C010 C01E H01F 109.4 . .
C018 C01E H01E 109.4 . .
C018 C01E H01F 109.4 . .
H01E C01E H01F 108.0 . .
O007 C01F C01A 112.6(4) . .
O007 C01F H01G 109.1 . .
O007 C01F H01H 109.1 . .
C01A C01F H01G 109.1 . .
C01A C01F H01H 109.1 . .
H01G C01F H01H 107.8 . .
O004 C01G C00X 107.8(4) . .
O004 C01G H01I 110.2 . .
O004 C01G H01J 110.2 . .
C00X C01G H01I 110.2 . .
C00X C01G H01J 110.2 . .
H01I C01G H01J 108.5 . .
C00S C01H C01S 117.8(5) . .
C025 C01H C00S 122.2(6) . .
C025 C01H C01S 120.0(5) . .
C01B C01I C020 121.0(5) . .
C01B C01I C024 118.8(6) . .
C024 C01I C020 120.1(6) . .
C015 C01J C02F 120.9(6) . .
C024 C01J C015 118.4(6) . .
C024 C01J C02F 120.6(6) . .
C01R C01K H01K 118.7 . .
C01Y C01K H01K 118.7 . .
C01Y C01K C01R 122.6(6) . .
C012 C01L C01Q 117.0(6) . .
C012 C01L C020 120.3(5) . .
C01Q C01L C020 122.6(5) . .
C01C C01M H01L 109.7 . .
C01C C01M H01M 109.7 . .
C01C C01M C01T 109.8(5) . .
H01L C01M H01M 108.2 . .
C01T C01M H01L 109.7 . .
C01T C01M H01M 109.7 . .
C018 C01N C019 120.3(6) . .
C018 C01N H01N 119.9 . .
C019 C01N H01N 119.9 . .
C00H C01O H01O 118.6 . .
C01U C01O C00H 122.9(6) . .
C01U C01O H01O 118.6 . .
C012 C01P C029 119.5(6) . .
C022 C01P C012 116.5(6) . .
C022 C01P C029 124.0(7) . .
O009 C01Q C01L 117.2(5) . .
C01C C01Q O009 120.2(5) . .
C01C C01Q C01L 122.4(5) . .
C01D C01R C014 121.6(5) . .
C01D C01R C01K 118.4(5) . .
C01K C01R C014 119.9(5) . .
N00M C01S H01P 109.7 . .
N00M C01S H01Q 109.7 . .
C01H C01S N00M 109.8(5) . .
C01H C01S H01P 109.7 . .
C01H C01S H01Q 109.7 . .
H01P C01S H01Q 108.2 . .
C01D C01T C01M 120.8(5) . .
C01V C01T C01D 117.5(6) . .
C01V C01T C01M 121.3(5) . .
C01O C01U C02L 119.6(6) . .
C025 C01U C01O 116.6(5) . .
C025 C01U C02L 123.6(6) . .
C01T C01V H01V 117.8 . .
C01T C01V C01Y 124.4(6) . .
C01Y C01V H01V 117.8 . .
N00N C01W C00R 128.3(5) . .
N00N C01W H01W 115.9 . .
C00R C01W H01W 115.9 . .
O009 C01X C016 109.8(4) . .
O009 C01X H01R 109.7 . .
O009 C01X H01S 109.7 . .
C016 C01X H01R 109.7 . .
C016 C01X H01S 109.7 . .
H01R C01X H01S 108.2 . .
C01K C01Y C01V 116.0(5) . .
C01K C01Y C02H 123.3(6) . .
C01V C01Y C02H 120.7(6) . .
C00Y C01Z C02A 120.9(4) . .
C023 C01Z C00Y 116.7(5) . .
C023 C01Z C02A 122.2(4) . .
C01I C020 C01L 112.8(5) . .
C01I C020 H02A 109.0 . .
C01I C020 H02B 109.0 . .
C01L C020 H02A 109.0 . .
C01L C020 H02B 109.0 . .
H02A C020 H02B 107.8 . .
C01C C022 H022 118.2 . .
C01P C022 C01C 123.6(7) . .
C01P C022 H022 118.2 . .
C00U C023 H023 118.5 . .
C01Z C023 C00U 122.9(5) . .
C01Z C023 H023 118.5 . .
C01I C024 H024 119.1 . .
C01J C024 C01I 121.8(6) . .
C01J C024 H024 119.1 . .
C01H C025 C01U 123.1(6) . .
C01H C025 H025 118.5 . .
C01U C025 H025 118.5 . .
C02D C026 C019 110.6(6) . .
C02D C026 C02I 107.7(6) . .
C02I C026 C019 109.5(5) . .
C02O C026 C019 109.4(5) . .
C02O C026 C02D 110.7(7) . .
C02O C026 C02I 109.0(8) . .
N00N C027 H02C 109.8 . .
N00N C027 H02D 109.8 . .
N00N C027 C028 109.2(5) . .
H02C C027 H02D 108.3 . .
C028 C027 H02C 109.8 . .
C028 C027 H02D 109.8 . .
O00B C028 C027 109.1(5) . .
O00B C028 H02E 109.9 . .
O00B C028 H02F 109.9 . .
C027 C028 H02E 109.9 . .
C027 C028 H02F 109.9 . .
H02E C028 H02F 108.3 . .
C01P C029 C02U 110.4(7) . .
C031 C029 C01P 111.6(7) . .
C031 C029 C02U 101.3(8) . .
C034 C029 C01P 110.7(8) . .
C034 C029 C02U 103.5(8) . .
C034 C029 C031 118.5(8) . .
C01Z C02A C1 109.45(10) . .
C01Z C02A C2 109.48(13) . .
C01Z C02A C1A 110.6(7) . .
C01Z C02A C2A 108.8(8) . .
C01Z C02A C3A 111.8(9) . .
C2 C02A C1 109.45(15) . .
C3 C02A C01Z 109.52(13) . .
C3 C02A C1 109.44(9) . .
C3 C02A C2 109.48(13) . .
C1A C02A C2A 108.5(5) . .
C3A C02A C1A 108.5(5) . .
C3A C02A C2A 108.5(5) . .
C026 C02D H02G 109.5 . .
C026 C02D H02H 109.5 . .
C026 C02D H02I 109.5 . .
H02G C02D H02H 109.5 . .
H02G C02D H02I 109.5 . .
H02H C02D H02I 109.5 . .
C01J C02F C02P 105.9(7) . .
C02Z C02F C01J 111.4(6) . .
C02Z C02F C02P 108.0(9) . .
C02Z C02F C033 112.1(9) . .
C033 C02F C01J 112.8(7) . .
C033 C02F C02P 106.2(9) . .
C01Y C02H C02V 108.1(7) . .
C02W C02H C01Y 112.1(6) . .
C02W C02H C02V 107.1(9) . .
C02W C02H C032 112.7(9) . .
C032 C02H C01Y 108.7(7) . .
C032 C02H C02V 107.9(9) . .
C026 C02I H02J 109.5 . .
C026 C02I H02K 109.5 . .
C026 C02I H02L 109.5 . .
H02J C02I H02K 109.5 . .
H02J C02I H02L 109.5 . .
H02K C02I H02L 109.5 . .
C01U C02L C02S 107.3(8) . .
C02M C02L C01U 114.0(8) . .
C02M C02L C02S 105.7(9) . .
C02M C02L C02Y 115.6(8) . .
C02Y C02L C01U 107.6(7) . .
C02Y C02L C02S 106.1(10) . .
C02L C02M H02M 109.5 . .
C02L C02M H02N 109.5 . .
C02L C02M H02O 109.5 . .
H02M C02M H02N 109.5 . .
H02M C02M H02O 109.5 . .
H02N C02M H02O 109.5 . .
C026 C02O H02P 109.5 . .
C026 C02O H02Q 109.5 . .
C026 C02O H02R 109.5 . .
H02P C02O H02Q 109.5 . .
H02P C02O H02R 109.5 . .
H02Q C02O H02R 109.5 . .
C02F C02P H02S 109.5 . .
C02F C02P H02T 109.5 . .
C02F C02P H02U 109.5 . .
H02S C02P H02T 109.5 . .
H02S C02P H02U 109.5 . .
H02T C02P H02U 109.5 . .
C02L C02S H02V 109.5 . .
C02L C02S H02W 109.5 . .
C02L C02S H02X 109.5 . .
H02V C02S H02W 109.5 . .
H02V C02S H02X 109.5 . .
H02W C02S H02X 109.5 . .
C029 C02U H02Y 109.5 . .
C029 C02U H02Z 109.5 . .
C029 C02U H02{ 109.5 . .
H02Y C02U H02Z 109.5 . .
H02Y C02U H02{ 109.5 . .
H02Z C02U H02{ 109.5 . .
C02H C02V H02 109.5 . .
C02H C02V H02| 109.5 . .
C02H C02V H02} 109.5 . .
H02 C02V H02| 109.5 . .
H02 C02V H02} 109.5 . .
H02| C02V H02} 109.5 . .
C02H C02W H0AA 109.5 . .
C02H C02W H1AA 109.5 . .
C02H C02W H02~ 109.5 . .
H0AA C02W H1AA 109.5 . .
H0AA C02W H02~ 109.5 . .
H1AA C02W H02~ 109.5 . .
C02L C02Y H2AA 109.5 . .
C02L C02Y H3AA 109.5 . .
C02L C02Y H4AA 109.5 . .
H2AA C02Y H3AA 109.5 . .
H2AA C02Y H4AA 109.5 . .
H3AA C02Y H4AA 109.5 . .
C02F C02Z H5AA 110.6 . .
C02F C02Z H6AA 108.6 . .
C02F C02Z H7AA 109.3 . .
H5AA C02Z H6AA 109.5 . .
H5AA C02Z H7AA 109.4 . .
H6AA C02Z H7AA 109.4 . .
C029 C031 H03A 109.5 . .
C029 C031 H03B 109.5 . .
C029 C031 H03C 109.5 . .
H03A C031 H03B 109.5 . .
H03A C031 H03C 109.5 . .
H03B C031 H03C 109.5 . .
C02H C032 H03D 109.5 . .
C02H C032 H03E 109.5 . .
C02H C032 H03F 109.5 . .
H03D C032 H03E 109.5 . .
H03D C032 H03F 109.5 . .
H03E C032 H03F 109.5 . .
C02F C033 H03G 109.5 . .
C02F C033 H03H 109.5 . .
C02F C033 H03I 109.5 . .
H03G C033 H03H 109.5 . .
H03G C033 H03I 109.5 . .
H03H C033 H03I 109.5 . .
C029 C034 H03J 109.5 . .
C029 C034 H03K 109.5 . .
C029 C034 H03L 109.5 . .
H03J C034 H03K 109.5 . .
H03J C034 H03L 109.5 . .
H03K C034 H03L 109.5 . .
C02A C1 H1A 109.5 . .
C02A C1 H1B 109.5 . .
C02A C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C02A C2 H2A 109.5 . .
C02A C2 H2B 109.5 . .
C02A C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C02A C3 H3A 109.5 . .
C02A C3 H3B 109.5 . .
C02A C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C02A C1A H1AB 109.5 . .
C02A C1A H1AC 109.5 . .
C02A C1A H1AD 109.5 . .
H1AB C1A H1AC 109.5 . .
H1AB C1A H1AD 109.5 . .
H1AC C1A H1AD 109.5 . .
C02A C2A H2AB 108.8 . .
C02A C2A H2AC 109.3 . .
C02A C2A H2AD 110.3 . .
H2AB C2A H2AC 109.5 . .
H2AB C2A H2AD 109.4 . .
H2AC C2A H2AD 109.5 . .
C02A C3A H3AB 109.5 . .
C02A C3A H3AC 109.5 . .
C02A C3A H3AD 109.5 . .
H3AB C3A H3AC 109.5 . .
H3AB C3A H3AD 109.5 . .
H3AC C3A H3AD 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd01 O004 2.405(5) 2_656
Cd01 O004 2.406(5) .
Cd01 O008 2.236(4) 2_656
Cd01 O008 2.236(4) .
Cd01 N00C 2.266(7) 2_656
Cd01 N00C 2.266(7) .
Cd02 O005 2.253(4) 2_656
Cd02 O005 2.253(4) .
Cd02 O00B 2.506(7) 2_656
Cd02 O00B 2.506(7) .
Cd02 N00N 2.271(5) 2_656
Cd02 N00N 2.271(5) .
O004 H004 0.874(9) .
O004 C01G 1.427(7) .
O005 C00O 1.295(6) .
O006 H006 0.8400 .
O006 C01D 1.373(7) .
O007 C00W 1.395(6) .
O007 C01F 1.458(7) .
O008 C00S 1.280(7) .
O009 C01Q 1.389(6) .
O009 C01X 1.450(6) .
O00A H00A 0.8400 .
O00A C01B 1.379(7) .
O00B H00B 0.879(10) .
O00B C028 1.482(7) .
N00C C00X 1.476(7) .
N00C C00Z 1.281(7) .
N00F C00K 1.328(7) .
N00F N00L 1.367(6) .
N00F C011 1.451(7) .
C00H C00S 1.443(8) .
C00H C00Z 1.421(8) .
C00H C01O 1.424(8) .
N00I N00L 1.286(7) .
N00I C016 1.350(8) .
C00K H00K 0.9500 .
C00K C016 1.373(7) .
N00M N00T 1.336(6) .
N00M C013 1.326(8) .
N00M C01S 1.555(9) .
N00N C01W 1.270(8) .
N00N C027 1.453(8) .
C00O C00R 1.421(8) .
C00O C00U 1.434(7) .
N00Q N00T 1.330(9) .
N00Q C01A 1.358(7) .
C00R C00Y 1.410(7) .
C00R C01W 1.467(8) .
C00S C01H 1.422(7) .
C00U C011 1.501(8) .
C00U C023 1.400(7) .
C00V C00W 1.411(7) .
C00V C014 1.501(9) .
C00V C017 1.424(7) .
C00W C018 1.357(8) .
C00X H00C 0.9900 .
C00X H00D 0.9900 .
C00X C01G 1.536(8) .
C00Y H00Y 0.9500 .
C00Y C01Z 1.386(8) .
C00Z H00Z 0.9500 .
C010 C015 1.390(9) .
C010 C01B 1.431(8) .
C010 C01E 1.500(9) .
C011 H01A 0.9900 .
C011 H01B 0.9900 .
C012 H012 0.9500 .
C012 C01L 1.387(8) .
C012 C01P 1.425(11) .
C013 H013 0.9500 .
C013 C01A 1.386(8) .
C014 H01C 0.9900 .
C014 H01D 0.9900 .
C014 C01R 1.521(8) .
C015 H015 0.9500 .
C015 C01J 1.407(10) .
C016 C01X 1.493(8) .
C017 H017 0.9500 .
C017 C019 1.379(9) .
C018 C01E 1.516(8) .
C018 C01N 1.413(7) .
C019 C01N 1.419(8) .
C019 C026 1.538(8) .
C01A C01F 1.481(9) .
C01B C01I 1.388(8) .
C01C C01M 1.502(8) .
C01C C01Q 1.388(9) .
C01C C022 1.389(8) .
C01D C01R 1.383(7) .
C01D C01T 1.414(9) .
C01E H01E 0.9900 .
C01E H01F 0.9900 .
C01F H01G 0.9900 .
C01F H01H 0.9900 .
C01G H01I 0.9900 .
C01G H01J 0.9900 .
C01H C01S 1.495(9) .
C01H C025 1.382(9) .
C01I C020 1.494(9) .
C01I C024 1.402(9) .
C01J C024 1.399(10) .
C01J C02F 1.529(9) .
C01K H01K 0.9500 .
C01K C01R 1.419(8) .
C01K C01Y 1.381(9) .
C01L C01Q 1.419(8) .
C01L C020 1.499(10) .
C01M H01L 0.9900 .
C01M H01M 0.9900 .
C01M C01T 1.524(8) .
C01N H01N 0.9500 .
C01O H01O 0.9500 .
C01O C01U 1.386(8) .
C01P C022 1.386(10) .
C01P C029 1.509(11) .
C01S H01P 0.9900 .
C01S H01Q 0.9900 .
C01T C01V 1.374(9) .
C01U C025 1.383(10) .
C01U C02L 1.545(10) .
C01V H01V 0.9500 .
C01V C01Y 1.403(9) .
C01W H01W 0.9500 .
C01X H01R 0.9900 .
C01X H01S 0.9900 .
C01Y C02H 1.529(9) .
C01Z C023 1.371(8) .
C01Z C02A 1.548(4) .
C020 H02A 0.9900 .
C020 H02B 0.9900 .
C022 H022 0.9500 .
C023 H023 0.9500 .
C024 H024 0.9500 .
C025 H025 0.9500 .
C026 C02D 1.517(10) .
C026 C02I 1.522(10) .
C026 C02O 1.485(12) .
C027 H02C 0.9900 .
C027 H02D 0.9900 .
C027 C028 1.493(9) .
C028 H02E 0.9900 .
C028 H02F 0.9900 .
C029 C02U 1.628(13) .
C029 C031 1.499(13) .
C029 C034 1.463(13) .
C02A C1 1.548(5) .
C02A C2 1.548(4) .
C02A C3 1.548(6) .
C02A C1A 1.548(5) .
C02A C2A 1.548(5) .
C02A C3A 1.548(5) .
C02D H02G 0.9800 .
C02D H02H 0.9800 .
C02D H02I 0.9800 .
C02F C02P 1.599(15) .
C02F C02Z 1.463(13) .
C02F C033 1.490(13) .
C02H C02V 1.610(14) .
C02H C02W 1.490(12) .
C02H C032 1.502(14) .
C02I H02J 0.9800 .
C02I H02K 0.9800 .
C02I H02L 0.9800 .
C02L C02M 1.462(12) .
C02L C02S 1.669(18) .
C02L C02Y 1.536(11) .
C02M H02M 0.9800 .
C02M H02N 0.9800 .
C02M H02O 0.9800 .
C02O H02P 0.9800 .
C02O H02Q 0.9800 .
C02O H02R 0.9800 .
C02P H02S 0.9800 .
C02P H02T 0.9800 .
C02P H02U 0.9800 .
C02S H02V 0.9800 .
C02S H02W 0.9800 .
C02S H02X 0.9800 .
C02U H02Y 0.9800 .
C02U H02Z 0.9800 .
C02U H02{ 0.9800 .
C02V H02 0.9800 .
C02V H02| 0.9800 .
C02V H02} 0.9800 .
C02W H0AA 0.9800 .
C02W H1AA 0.9800 .
C02W H02~ 0.9800 .
C02Y H2AA 0.9800 .
C02Y H3AA 0.9800 .
C02Y H4AA 0.9800 .
C02Z H5AA 0.9795 .
C02Z H6AA 0.9798 .
C02Z H7AA 0.9809 .
C031 H03A 0.9800 .
C031 H03B 0.9800 .
C031 H03C 0.9800 .
C032 H03D 0.9800 .
C032 H03E 0.9800 .
C032 H03F 0.9800 .
C033 H03G 0.9800 .
C033 H03H 0.9800 .
C033 H03I 0.9800 .
C034 H03J 0.9800 .
C034 H03K 0.9800 .
C034 H03L 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C1A H1AD 0.9800 .
C2A H2AB 0.9802 .
C2A H2AC 0.9798 .
C2A H2AD 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3A H3AD 0.9800 .
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
Cd01 O004 C01G C00X -38.8(5)
Cd01 O008 C00S C00H 10.4(7)
Cd01 O008 C00S C01H -169.3(4)
Cd01 N00C C00X C01G -47.2(5)
Cd01 N00C C00Z C00H 5.3(8)
Cd02 O005 C00O C00R -31.7(7)
Cd02 O005 C00O C00U 151.5(4)
Cd02 O00B C028 C027 -41.7(5)
Cd02 N00N C01W C00R 4.2(9)
Cd02 N00N C027 C028 -43.8(6)
O005 C00O C00R C00Y -177.9(5)
O005 C00O C00R C01W 0.3(9)
O005 C00O C00U C011 -1.4(7)
O005 C00O C00U C023 178.4(5)
O006 C01D C01R C014 1.6(9)
O006 C01D C01R C01K 178.6(6)
O006 C01D C01T C01M -7.7(8)
O006 C01D C01T C01V 178.8(5)
O007 C00W C018 C01E 2.3(8)
O007 C00W C018 C01N 179.4(5)
O008 C00S C01H C01S 5.0(8)
O008 C00S C01H C025 -176.3(5)
O00A C01B C01I C020 4.3(9)
O00A C01B C01I C024 -178.5(5)
N00C C00X C01G O004 56.7(5)
N00F C00K C016 N00I 2.4(6)
N00F C00K C016 C01X 179.9(5)
C00H C00S C01H C01S -174.8(5)
C00H C00S C01H C025 3.9(8)
C00H C01O C01U C025 2.9(10)
C00H C01O C01U C02L 178.0(7)
N00I C016 C01X O009 -88.9(6)
C00K N00F N00L N00I -1.9(6)
C00K N00F C011 C00U 35.6(7)
C00K C016 C01X O009 94.0(6)
N00L N00F C00K C016 -0.3(5)
N00L N00F C011 C00U -145.0(5)
N00L N00I C016 C00K -3.7(6)
N00L N00I C016 C01X 178.6(5)
N00M C013 C01A N00Q 0.0(6)
N00M C013 C01A C01F 177.7(5)
N00N C027 C028 O00B 56.4(6)
C00O C00R C00Y C01Z -1.3(9)
C00O C00R C01W N00N 15.5(10)
C00O C00U C011 N00F -85.7(6)
C00O C00U C023 C01Z 0.7(8)
N00Q C01A C01F O007 94.2(6)
C00R C00O C00U C011 -178.5(5)
C00R C00O C00U C023 1.3(7)
C00R C00Y C01Z C023 3.3(9)
C00R C00Y C01Z C02A 178.5(5)
C00S C00H C00Z N00C -2.0(9)
C00S C00H C01O C01U 1.6(8)
C00S C01H C01S N00M 79.3(6)
C00S C01H C025 C01U 0.6(10)
N00T N00M C013 C01A -1.2(7)
N00T N00M C01S C01H 121.7(6)
N00T N00Q C01A C013 1.2(7)
N00T N00Q C01A C01F -176.7(5)
C00U C00O C00R C00Y -1.0(7)
C00U C00O C00R C01W 177.2(5)
C00V C00W C018 C01E -174.8(5)
C00V C00W C018 C01N 2.3(8)
C00V C014 C01R C01D 73.6(7)
C00V C014 C01R C01K -103.4(6)
C00V C017 C019 C01N 2.1(8)
C00V C017 C019 C026 -179.3(5)
C00W O007 C01F C01A -78.6(5)
C00W C00V C014 C01R -103.0(6)
C00W C00V C017 C019 -0.7(7)
C00W C018 C01E C010 116.5(6)
C00W C018 C01N C019 -0.7(8)
C00X N00C C00Z C00H -177.9(5)
C00Y C00R C01W N00N -166.2(6)
C00Y C01Z C023 C00U -3.0(9)
C00Y C01Z C02A C1 26.4(7)
C00Y C01Z C02A C2 -93.6(8)
C00Y C01Z C02A C3 146.4(7)
C00Y C01Z C02A C1A -21.4(8)
C00Y C01Z C02A C2A -140.5(8)
C00Y C01Z C02A C3A 99.7(8)
C00Z N00C C00X C01G 135.5(5)
C00Z C00H C00S O008 -6.3(8)
C00Z C00H C00S C01H 173.5(5)
C00Z C00H C01O C01U -176.8(6)
C010 C015 C01J C024 1.2(9)
C010 C015 C01J C02F 178.1(6)
C010 C01B C01I C020 -178.1(5)
C010 C01B C01I C024 -0.9(9)
C011 N00F C00K C016 179.1(5)
C011 N00F N00L N00I 178.6(5)
C011 C00U C023 C01Z -179.4(5)
C012 C01L C01Q O009 -177.7(5)
C012 C01L C01Q C01C -2.4(8)
C012 C01L C020 C01I 72.8(7)
C012 C01P C022 C01C -2.0(9)
C012 C01P C029 C02U -167.7(6)
C012 C01P C029 C031 -55.9(10)
C012 C01P C029 C034 78.3(9)
C013 N00M N00T N00Q 2.0(7)
C013 N00M C01S C01H -56.8(7)
C013 C01A C01F O007 -83.3(7)
C014 C00V C00W O007 -4.1(7)
C014 C00V C00W C018 173.1(5)
C014 C00V C017 C019 -175.6(5)
C015 C010 C01B O00A 179.0(5)
C015 C010 C01B C01I 1.1(8)
C015 C010 C01E C018 101.3(6)
C015 C01J C024 C01I -1.0(9)
C015 C01J C02F C02P -108.8(9)
C015 C01J C02F C02Z 134.0(9)
C015 C01J C02F C033 7.0(11)
C016 N00I N00L N00F 3.4(6)
C017 C00V C00W O007 -178.8(4)
C017 C00V C00W C018 -1.6(8)
C017 C00V C014 C01R 71.6(6)
C017 C019 C01N C018 -1.4(8)
C017 C019 C026 C02D 2.0(9)
C017 C019 C026 C02I 120.5(7)
C017 C019 C026 C02O -120.1(8)
C01A N00Q N00T N00M -1.9(7)
C01B C010 C015 C01J -1.3(9)
C01B C010 C01E C018 -71.4(6)
C01B C01I C020 C01L 67.0(7)
C01B C01I C024 C01J 0.9(9)
C01C C01M C01T C01D -79.8(7)
C01C C01M C01T C01V 93.4(7)
C01D C01T C01V C01Y 3.9(10)
C01E C010 C015 C01J -174.1(5)
C01E C010 C01B O00A -8.1(7)
C01E C010 C01B C01I 174.1(5)
C01E C018 C01N C019 176.6(5)
C01F O007 C00W C00V -82.6(5)
C01F O007 C00W C018 100.1(6)
C01K C01Y C02H C02V -119.0(9)
C01K C01Y C02H C02W -1.2(13)
C01K C01Y C02H C032 124.1(10)
C01L C012 C01P C022 0.7(9)
C01L C012 C01P C029 -177.8(6)
C01M C01C C01Q O009 1.1(8)
C01M C01C C01Q C01L -174.1(5)
C01M C01C C022 C01P 176.5(6)
C01M C01T C01V C01Y -169.5(6)
C01N C018 C01E C010 -60.6(7)
C01N C019 C026 C02D -179.4(6)
C01N C019 C026 C02I -60.9(8)
C01N C019 C026 C02O 58.5(8)
C01O C00H C00S O008 175.3(5)
C01O C00H C00S C01H -4.9(7)
C01O C00H C00Z N00C 176.4(5)
C01O C01U C025 C01H -4.1(10)
C01O C01U C02L C02M -170.7(8)
C01O C01U C02L C02S -54.0(8)
C01O C01U C02L C02Y 59.7(12)
C01P C012 C01L C01Q 1.4(8)
C01P C012 C01L C020 -173.9(5)
C01Q O009 C01X C016 149.3(5)
C01Q C01C C01M C01T 116.0(6)
C01Q C01C C022 C01P 1.2(9)
C01Q C01L C020 C01I -102.2(6)
C01R C01D C01T C01M 169.0(5)
C01R C01D C01T C01V -4.5(9)
C01R C01K C01Y C01V -1.6(10)
C01R C01K C01Y C02H -179.6(7)
C01S N00M N00T N00Q -176.7(5)
C01S N00M C013 C01A 177.3(5)
C01S C01H C025 C01U 179.3(6)
C01T C01D C01R C014 -174.8(6)
C01T C01D C01R C01K 2.2(9)
C01T C01V C01Y C01K -0.9(11)
C01T C01V C01Y C02H 177.1(7)
C01V C01Y C02H C02V 63.0(10)
C01V C01Y C02H C02W -179.1(9)
C01V C01Y C02H C032 -53.8(11)
C01W N00N C027 C028 140.0(6)
C01W C00R C00Y C01Z -179.7(5)
C01X O009 C01Q C01C 95.0(6)
C01X O009 C01Q C01L -89.6(6)
C01Y C01K C01R C014 178.0(6)
C01Y C01K C01R C01D 1.0(10)
C020 C01I C024 C01J 178.1(6)
C020 C01L C01Q O009 -2.5(8)
C020 C01L C01Q C01C 172.8(5)
C022 C01C C01M C01T -59.1(7)
C022 C01C C01Q O009 176.4(5)
C022 C01C C01Q C01L 1.2(8)
C022 C01P C029 C02U 13.9(10)
C022 C01P C029 C031 125.7(8)
C022 C01P C029 C034 -100.1(9)
C023 C00U C011 N00F 94.4(6)
C023 C01Z C02A C1 -158.7(7)
C023 C01Z C02A C2 81.3(7)
C023 C01Z C02A C3 -38.7(7)
C023 C01Z C02A C1A 153.5(8)
C023 C01Z C02A C2A 34.4(8)
C023 C01Z C02A C3A -85.4(8)
C024 C01I C020 C01L -110.1(6)
C024 C01J C02F C02P 68.0(9)
C024 C01J C02F C02Z -49.2(11)
C024 C01J C02F C033 -176.2(8)
C025 C01H C01S N00M -99.4(6)
C025 C01U C02L C02M 4.0(13)
C025 C01U C02L C02S 120.7(8)
C025 C01U C02L C02Y -125.6(10)
C026 C019 C01N C018 179.9(5)
C027 N00N C01W C00R -179.8(6)
C029 C01P C022 C01C 176.4(7)
C02A C01Z C023 C00U -178.1(5)
C02F C01J C024 C01I -177.9(6)
C02L C01U C025 C01H -179.0(7)
#BEGIN Loops that were not found in dictionaries:
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
1 -0.892 -0.432 -0.706 10498.7 859.5
2 -0.060 -0.209 0.198 50.4 16.5
3 0.060 0.209 0.802 50.4 16.4
4 0.060 0.291 0.302 50.4 16.5
5 -0.060 0.709 0.698 50.4 16.4
6 0.440 0.209 0.198 50.4 16.4
7 0.440 0.291 0.698 50.4 16.5
8 0.560 0.709 0.302 50.4 16.4
9 0.560 0.791 0.802 50.4 16.5
#END Loops that were not found in dictionaries
