#------------------------------------------------------------------------------
#$Date: 2017-04-11 04:08:52 +0200 (Tue, 11 Apr 2017) $
#$Revision: 195324 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/80/7228047.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_7228047
loop_
_publ_author_name
'Gu, Jinzhong'
'Kirillov, Alexander M.'
'Liang, Xiaoxiao'
'Cui, Yanhui'
'Wu, Jiang'
'Shi, Zi-Fa'
_publ_section_title
;
 Introducing 2-(2-carboxyphenoxy)terephthalic acid as a new versatile
 building block for design of diverse coordination polymers: Synthesis,
 structural features, luminescence sensing, and magnetism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00219J
_journal_year                    2017
_chemical_formula_moiety         'C30 H23 Cd3 Cl O18, H2 O'
_chemical_formula_sum            'C30 H25 Cd3 Cl O19'
_chemical_formula_weight         1062.15
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2017-03-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2017-03-26 deposited with the CCDC.
2017-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                109.047(5)
_cell_angle_beta                 103.976(4)
_cell_angle_gamma                90.040(5)
_cell_formula_units_Z            2
_cell_length_a                   10.8678(6)
_cell_length_b                   14.2781(9)
_cell_length_c                   14.5680(6)
_cell_measurement_reflns_used    4542
_cell_measurement_temperature    294.2(3)
_cell_measurement_theta_max      27.4710
_cell_measurement_theta_min      3.4890
_cell_volume                     2065.7(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.2(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   24.40   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.0420  -99.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   71.00  105.80   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  178.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega   -2.00  101.20   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670   57.0000   90.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00  115.20   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  178.0000 -120.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega  -27.00   60.60   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670  -19.0000  150.0000 73

#__ type_ start__ end____ width___ exp.time_
  6 omega   -6.00   96.00   1.2000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       27.1670   38.0000    0.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0567045000
_diffrn_orient_matrix_UB_12      0.0092017000
_diffrn_orient_matrix_UB_13      0.0162258000
_diffrn_orient_matrix_UB_21      0.0197318000
_diffrn_orient_matrix_UB_22      0.0515883000
_diffrn_orient_matrix_UB_23      0.0208817000
_diffrn_orient_matrix_UB_31      -0.0308719000
_diffrn_orient_matrix_UB_32      0.0060719000
_diffrn_orient_matrix_UB_33      -0.0462548000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12646
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         3.416
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.913
_refine_diff_density_max         2.152
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0731
_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)+(0.0333P)²+41.2759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.1812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6085
_reflns_number_total             7277
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00219j2.cif
_cod_data_source_block           280-5cd
_cod_database_code               7228047
_shelx_shelxl_version_number     2014/7
_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   0.732
_shelx_estimated_absorpt_t_min   0.653
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O9(H9), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B),
 O19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C12(H12), C13(H13), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C27(H27), C28(H28)
;
_olex2_date_sample_data_collection 2016-06-08
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cd1 Cd 0.73917(7) 0.94017(6) 0.20493(6) 0.0315(2) Uani 1 1 d .
Cd2 Cd 0.65211(8) 1.19621(6) 0.18841(6) 0.0296(2) Uani 1 1 d .
Cd3 Cd 0.90603(8) 1.17921(6) 0.45351(6) 0.0320(2) Uani 1 1 d .
Cl1 Cl 0.7985(3) 1.2948(2) 0.3596(2) 0.0506(8) Uani 1 1 d .
O1 O 0.6843(7) 0.8127(6) 0.0622(6) 0.0389(19) Uani 1 1 d .
O2 O 0.6746(8) 0.6691(7) -0.0591(7) 0.058(3) Uani 1 1 d .
O3 O 0.9375(7) 0.8800(5) 0.1594(6) 0.0345(18) Uani 1 1 d .
O4 O 1.2033(8) 0.8247(6) -0.0967(6) 0.044(2) Uani 1 1 d .
O5 O 1.2582(8) 0.9779(7) -0.0841(7) 0.047(2) Uani 1 1 d .
O6 O 0.9054(7) 1.0490(6) 0.3031(5) 0.0324(17) Uani 1 1 d .
O7 O 1.0608(8) 1.1648(6) 0.3549(6) 0.045(2) Uani 1 1 d .
O8 O 0.7620(7) 0.8294(6) 0.2866(6) 0.041(2) Uani 1 1 d .
O9 O 0.7520(8) 0.6864(7) 0.3105(8) 0.061(3) Uani 1 1 d .
H9 H 0.7201 0.6325 0.2816 0.073 Uiso 1 1 d R
O10 O 0.5198(8) 0.8852(5) 0.2240(6) 0.0380(19) Uani 1 1 d .
O11 O 0.6173(7) 1.0636(6) 0.2398(6) 0.0348(18) Uani 1 1 d .
O12 O 0.4879(9) 1.1788(6) 0.2768(7) 0.049(2) Uani 1 1 d .
O13 O 0.2511(10) 0.7948(9) 0.4317(9) 0.069(3) Uani 1 1 d .
O14 O 0.2248(10) 0.9391(9) 0.5368(8) 0.066(3) Uani 1 1 d .
O15 O 0.5663(8) 1.3369(6) 0.1695(7) 0.050(2) Uani 1 1 d .
H15A H 0.4906 1.3353 0.1350 0.060 Uiso 1 1 d R
H15B H 0.6230 1.3267 0.2160 0.060 Uiso 1 1 d R
O16 O 0.5006(8) 1.1133(7) 0.0396(7) 0.053(2) Uani 1 1 d .
H16A H 0.4410 1.1371 0.0665 0.063 Uiso 1 1 d R
H16B H 0.5700 1.0870 0.0520 0.063 Uiso 1 1 d R
O17 O 1.0561(10) 1.1039(7) 0.5438(7) 0.067(3) Uani 1 1 d .
H17A H 0.9760 1.0913 0.5205 0.081 Uiso 1 1 d R
H17B H 1.1148 1.1252 0.5979 0.081 Uiso 1 1 d R
O18 O 1.0116(11) 1.3172(7) 0.5831(9) 0.086(4) Uani 1 1 d .
H18A H 1.0859 1.3166 0.6162 0.103 Uiso 1 1 d R
H18B H 0.9587 1.3117 0.5277 0.103 Uiso 1 1 d R
O19 O 0.9526(17) 1.3532(12) 0.1677(18) 0.179(10) Uani 1 1 d .
H19A H 0.9040 1.2996 0.1440 0.215 Uiso 1 1 d R
H19B H 0.9935 1.3482 0.2236 0.215 Uiso 1 1 d R
C1 C 0.7285(11) 0.7307(9) 0.0222(9) 0.037(3) Uani 1 1 d .
C2 C 0.8560(11) 0.7089(8) 0.0776(9) 0.034(2) Uani 1 1 d .
C3 C 0.8732(12) 0.6093(9) 0.0653(11) 0.047(3) Uani 1 1 d .
H3 H 0.8098 0.5602 0.0220 0.057 Uiso 1 1 calc R
C4 C 0.9859(14) 0.5831(10) 0.1180(11) 0.051(3) Uani 1 1 d .
H4 H 0.9955 0.5167 0.1116 0.061 Uiso 1 1 calc R
C5 C 1.0820(12) 0.6545(10) 0.1789(11) 0.049(3) Uani 1 1 d .
H5 H 1.1579 0.6363 0.2114 0.059 Uiso 1 1 calc R
C6 C 1.0661(11) 0.7534(9) 0.1920(9) 0.040(3) Uani 1 1 d .
H6 H 1.1302 0.8025 0.2340 0.049 Uiso 1 1 calc R
C7 C 0.9525(10) 0.7782(8) 0.1414(8) 0.030(2) Uani 1 1 d .
C8 C 1.0259(9) 0.9375(7) 0.1421(8) 0.025(2) Uani 1 1 d .
C9 C 1.0747(10) 0.8980(8) 0.0597(8) 0.030(2) Uani 1 1 d .
H9A H 1.0537 0.8317 0.0193 0.036 Uiso 1 1 calc R
C10 C 1.1553(10) 0.9583(8) 0.0380(8) 0.028(2) Uani 1 1 d .
C11 C 1.2083(11) 0.9170(9) -0.0547(8) 0.034(3) Uani 1 1 d .
C12 C 1.1868(11) 1.0563(8) 0.0969(9) 0.035(3) Uani 1 1 d .
H12 H 1.2404 1.0963 0.0813 0.042 Uiso 1 1 calc R
C13 C 1.1387(10) 1.0946(8) 0.1786(9) 0.035(3) Uani 1 1 d .
H13 H 1.1611 1.1608 0.2189 0.042 Uiso 1 1 calc R
C14 C 1.0564(9) 1.0366(8) 0.2031(8) 0.027(2) Uani 1 1 d .
C15 C 1.0055(10) 1.0860(9) 0.2918(9) 0.034(3) Uani 1 1 d .
C16 C 0.7049(11) 0.7476(9) 0.2712(9) 0.038(3) Uani 1 1 d .
C17 C 0.5756(10) 0.7168(8) 0.1988(8) 0.032(2) Uani 1 1 d .
C18 C 0.5370(13) 0.6164(9) 0.1475(11) 0.051(3) Uani 1 1 d .
H18 H 0.5914 0.5697 0.1614 0.061 Uiso 1 1 calc R
C19 C 0.4226(12) 0.5828(10) 0.0775(9) 0.047(3) Uani 1 1 d .
H19 H 0.4023 0.5153 0.0422 0.057 Uiso 1 1 calc R
C20 C 0.3380(13) 0.6514(11) 0.0605(11) 0.060(4) Uani 1 1 d .
H20 H 0.2585 0.6296 0.0156 0.072 Uiso 1 1 calc R
C21 C 0.3703(11) 0.7503(10) 0.1088(11) 0.048(3) Uani 1 1 d .
H21 H 0.3139 0.7958 0.0949 0.058 Uiso 1 1 calc R
C22 C 0.4884(10) 0.7846(8) 0.1796(8) 0.030(2) Uani 1 1 d .
C23 C 0.4581(10) 0.9369(8) 0.2979(8) 0.028(2) Uani 1 1 d .
C24 C 0.3957(11) 0.8873(9) 0.3430(10) 0.040(3) Uani 1 1 d .
H24 H 0.3925 0.8183 0.3235 0.048 Uiso 1 1 calc R
C25 C 0.3384(10) 0.9391(9) 0.4164(8) 0.035(3) Uani 1 1 d .
C26 C 0.2696(12) 0.8859(14) 0.4661(11) 0.055(4) Uani 1 1 d .
C27 C 0.3423(12) 1.0418(11) 0.4450(9) 0.048(3) Uani 1 1 d .
H27 H 0.3044 1.0781 0.4948 0.057 Uiso 1 1 calc R
C28 C 0.4029(13) 1.0881(9) 0.3982(9) 0.044(3) Uani 1 1 d .
H28 H 0.4046 1.1570 0.4167 0.053 Uiso 1 1 calc R
C29 C 0.4614(10) 1.0389(8) 0.3256(8) 0.028(2) Uani 1 1 d .
C30 C 0.5259(10) 1.0973(8) 0.2771(8) 0.029(2) Uani 1 1 d .
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'
Cl Cl 0.1484 0.1585 '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
O1 Cd1 O3 72.3(3) . .
O1 Cd1 O5 79.0(3) . 2_775
O1 Cd1 O6 140.9(3) . .
O1 Cd1 O8 87.9(3) . .
O1 Cd1 O10 82.6(3) . .
O3 Cd1 O10 144.4(2) . .
O5 Cd1 O3 81.3(3) 2_775 .
O5 Cd1 O10 118.8(3) 2_775 .
O6 Cd1 O3 70.1(3) . .
O6 Cd1 O5 85.2(3) . 2_775
O6 Cd1 O8 98.9(3) . .
O6 Cd1 O10 135.8(2) . .
O8 Cd1 O3 84.7(3) . .
O8 Cd1 O5 163.1(3) . 2_775
O8 Cd1 O10 69.2(3) . .
O11 Cd1 O1 121.7(3) . .
O11 Cd1 O3 148.5(3) . .
O11 Cd1 O5 74.9(3) . 2_775
O11 Cd1 O6 87.4(3) . .
O11 Cd1 O8 121.4(3) . .
O11 Cd1 O10 66.8(2) . .
Cl1 Cd2 H15B 71.8 . .
Cl1 Cd2 H16B 163.9 . .
O4 Cd2 Cl1 98.3(2) 2_775 .
O4 Cd2 O11 114.8(3) 2_775 .
O4 Cd2 O12 167.5(3) 2_775 .
O4 Cd2 O15 101.7(3) 2_775 .
O4 Cd2 H15B 104.0 2_775 .
O4 Cd2 O16 87.5(3) 2_775 .
O4 Cd2 H16B 73.7 2_775 .
O11 Cd2 Cl1 92.5(2) . .
O11 Cd2 O12 53.8(3) . .
O11 Cd2 H15B 140.0 . .
O11 Cd2 O16 86.9(3) . .
O11 Cd2 H16B 78.8 . .
O12 Cd2 Cl1 88.1(2) . .
O12 Cd2 H15B 88.2 . .
O12 Cd2 H16B 97.4 . .
O15 Cd2 Cl1 91.8(2) . .
O15 Cd2 O11 142.2(3) . .
O15 Cd2 O12 88.8(3) . .
O15 Cd2 H15B 20.1 . .
O15 Cd2 O16 84.9(3) . .
O15 Cd2 H16B 103.4 . .
H15B Cd2 H16B 123.4 . .
O16 Cd2 Cl1 173.8(3) . .
O16 Cd2 O12 86.7(3) . .
O16 Cd2 H15B 104.9 . .
O16 Cd2 H16B 21.3 . .
Cl1 Cd3 O13 94.3(3) . 2_676
Cl1 Cd3 H17A 177.0 . .
Cl1 Cd3 H18B 68.8 . .
O6 Cd3 Cl1 93.1(2) . .
O6 Cd3 O7 53.9(2) . .
O6 Cd3 O13 129.9(3) . 2_676
O6 Cd3 H17A 86.3 . .
O6 Cd3 H18B 144.6 . .
O7 Cd3 Cl1 85.5(2) . .
O7 Cd3 O13 176.2(3) . 2_676
O7 Cd3 H17A 96.5 . .
O7 Cd3 H18B 93.3 . .
O13 Cd3 H17A 83.9 2_676 .
O13 Cd3 H18B 83.0 2_676 .
O14 Cd3 Cl1 116.1(3) 2_676 .
O14 Cd3 O6 79.7(3) 2_676 .
O14 Cd3 O7 130.5(3) 2_676 .
O14 Cd3 O13 52.9(4) 2_676 2_676
O14 Cd3 O17 80.7(4) 2_676 .
O14 Cd3 H17A 60.8 2_676 .
O14 Cd3 O18 126.9(4) 2_676 .
O14 Cd3 H18B 135.3 2_676 .
O17 Cd3 Cl1 163.2(3) . .
O17 Cd3 O6 90.0(3) . .
O17 Cd3 O7 83.0(4) . .
O17 Cd3 O13 96.4(4) . 2_676
O17 Cd3 H17A 19.9 . .
O17 Cd3 H18B 99.6 . .
H17A Cd3 H18B 113.2 . .
O18 Cd3 Cl1 89.0(3) . .
O18 Cd3 O6 148.6(4) . .
O18 Cd3 O7 95.2(4) . .
O18 Cd3 O13 81.0(4) . 2_676
O18 Cd3 O17 79.9(3) . .
O18 Cd3 H17A 93.1 . .
O18 Cd3 H18B 20.2 . .
Cd2 Cl1 Cd3 111.67(12) . .
C1 O1 Cd1 137.0(7) . .
C7 O3 Cd1 116.4(6) . .
C8 O3 Cd1 124.2(6) . .
C8 O3 C7 119.2(8) . .
C11 O4 Cd2 104.5(7) . 2_775
C11 O5 Cd1 151.8(8) . 2_775
Cd1 O6 Cd3 125.7(3) . .
C15 O6 Cd1 136.7(7) . .
C15 O6 Cd3 94.3(6) . .
C15 O7 Cd3 92.3(7) . .
C16 O8 Cd1 134.1(7) . .
C16 O9 H9 113.0 . .
C22 O10 Cd1 112.5(6) . .
C22 O10 C23 117.2(8) . .
C23 O10 Cd1 126.5(6) . .
Cd1 O11 Cd2 116.6(3) . .
C30 O11 Cd1 147.1(7) . .
C30 O11 Cd2 96.3(6) . .
C30 O12 Cd2 88.5(7) . .
C26 O13 Cd3 84.0(9) . 2_676
C26 O14 Cd3 99.2(10) . 2_676
Cd2 O15 H15A 121.7 . .
Cd2 O15 H15B 47.3 . .
H15A O15 H15B 154.8 . .
Cd2 O16 H16A 90.6 . .
Cd2 O16 H16B 62.3 . .
H16A O16 H16B 140.8 . .
Cd3 O17 H17A 48.8 . .
Cd3 O17 H17B 134.3 . .
H17A O17 H17B 143.4 . .
Cd3 O18 H18A 121.8 . .
Cd3 O18 H18B 48.9 . .
H18A O18 H18B 150.5 . .
H19A O19 H19B 99.8 . .
O1 C1 C2 118.1(10) . .
O2 C1 O1 123.9(11) . .
O2 C1 C2 118.0(11) . .
C3 C2 C1 116.4(11) . .
C7 C2 C1 125.8(10) . .
C7 C2 C3 117.7(11) . .
C2 C3 H3 120.0 . .
C2 C3 C4 120.1(12) . .
C4 C3 H3 120.0 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(11) . .
C5 C4 H4 119.8 . .
C4 C5 H5 120.0 . .
C4 C5 C6 120.0(11) . .
C6 C5 H5 120.0 . .
C5 C6 H6 120.7 . .
C5 C6 C7 118.6(11) . .
C7 C6 H6 120.7 . .
C2 C7 O3 119.8(10) . .
C2 C7 C6 123.0(10) . .
C6 C7 O3 117.2(10) . .
O3 C8 C14 119.5(9) . .
C9 C8 O3 119.3(9) . .
C9 C8 C14 121.0(9) . .
C8 C9 H9A 120.4 . .
C8 C9 C10 119.2(10) . .
C10 C9 H9A 120.4 . .
C9 C10 C11 120.3(10) . .
C12 C10 C9 121.0(10) . .
C12 C10 C11 118.7(10) . .
O4 C11 O5 122.5(10) . .
O4 C11 C10 119.2(10) . .
O5 C11 C10 118.3(10) . .
C10 C12 H12 120.3 . .
C13 C12 C10 119.4(10) . .
C13 C12 H12 120.3 . .
C12 C13 H13 119.3 . .
C12 C13 C14 121.5(10) . .
C14 C13 H13 119.3 . .
C8 C14 C13 117.9(9) . .
C8 C14 C15 124.5(9) . .
C13 C14 C15 117.5(10) . .
O6 C15 C14 121.3(10) . .
O7 C15 O6 119.6(10) . .
O7 C15 C14 119.2(10) . .
O8 C16 C17 120.4(10) . .
O9 C16 O8 122.9(11) . .
O9 C16 C17 116.6(10) . .
C18 C17 C16 120.0(11) . .
C18 C17 C22 116.6(10) . .
C22 C17 C16 123.4(10) . .
C17 C18 H18 118.4 . .
C19 C18 C17 123.3(12) . .
C19 C18 H18 118.4 . .
C18 C19 H19 120.6 . .
C18 C19 C20 118.7(12) . .
C20 C19 H19 120.6 . .
C19 C20 H20 119.8 . .
C21 C20 C19 120.5(12) . .
C21 C20 H20 119.8 . .
C20 C21 H21 119.7 . .
C20 C21 C22 120.5(12) . .
C22 C21 H21 119.7 . .
O10 C22 C17 120.8(9) . .
O10 C22 C21 118.9(10) . .
C17 C22 C21 120.2(10) . .
C24 C23 O10 121.3(10) . .
C29 C23 O10 118.7(9) . .
C29 C23 C24 119.9(10) . .
C23 C24 H24 119.7 . .
C25 C24 C23 120.5(11) . .
C25 C24 H24 119.7 . .
C24 C25 C26 121.1(12) . .
C24 C25 C27 119.7(11) . .
C27 C25 C26 119.2(12) . .
O13 C26 O14 123.3(14) . .
O13 C26 C25 119.2(14) . .
O14 C26 C25 117.3(15) . .
C25 C27 H27 120.9 . .
C28 C27 C25 118.3(11) . .
C28 C27 H27 120.9 . .
C27 C28 H28 118.3 . .
C27 C28 C29 123.4(12) . .
C29 C28 H28 118.3 . .
C23 C29 C30 122.3(9) . .
C28 C29 C23 118.1(10) . .
C28 C29 C30 119.6(10) . .
O11 C30 C29 120.5(9) . .
O12 C30 O11 121.4(10) . .
O12 C30 C29 118.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.218(8) .
Cd1 O3 2.479(7) .
Cd1 O5 2.416(8) 2_775
Cd1 O6 2.241(7) .
Cd1 O8 2.250(8) .
Cd1 O10 2.614(8) .
Cd1 O11 2.206(7) .
Cd2 Cl1 2.554(3) .
Cd2 O4 2.258(7) 2_775
Cd2 O11 2.312(7) .
Cd2 O12 2.495(8) .
Cd2 O15 2.285(8) .
Cd2 H15B 1.8191 .
Cd2 O16 2.326(8) .
Cd2 H16B 2.0724 .
Cd3 Cl1 2.581(3) .
Cd3 O6 2.365(7) .
Cd3 O7 2.430(8) .
Cd3 O13 2.612(11) 2_676
Cd3 O14 2.268(10) 2_676
Cd3 O17 2.331(9) .
Cd3 H17A 1.8834 .
Cd3 O18 2.299(10) .
Cd3 H18B 1.8542 .
O1 C1 1.278(14) .
O2 C1 1.226(14) .
O3 C7 1.407(12) .
O3 C8 1.382(12) .
O4 Cd2 2.258(7) 2_775
O4 C11 1.255(14) .
O5 Cd1 2.416(8) 2_775
O5 C11 1.259(14) .
O6 C15 1.277(13) .
O7 C15 1.237(14) .
O8 C16 1.250(13) .
O9 H9 0.7793 .
O9 C16 1.241(14) .
O10 C22 1.373(13) .
O10 C23 1.409(12) .
O11 C30 1.266(13) .
O12 C30 1.235(13) .
O13 Cd3 2.612(10) 2_676
O13 C26 1.228(19) .
O14 Cd3 2.268(10) 2_676
O14 C26 1.267(18) .
O15 H15A 0.8501 .
O15 H15B 0.8493 .
O16 H16A 0.8518 .
O16 H16B 0.8496 .
O17 H17A 0.8502 .
O17 H17B 0.8495 .
O18 H18A 0.8355 .
O18 H18B 0.8499 .
O19 H19A 0.8506 .
O19 H19B 0.8542 .
C1 C2 1.515(16) .
C2 C3 1.391(15) .
C2 C7 1.368(15) .
C3 H3 0.9300 .
C3 C4 1.402(18) .
C4 H4 0.9300 .
C4 C5 1.371(19) .
C5 H5 0.9300 .
C5 C6 1.379(17) .
C6 H6 0.9300 .
C6 C7 1.387(15) .
C8 C9 1.381(14) .
C8 C14 1.392(14) .
C9 H9A 0.9300 .
C9 C10 1.385(15) .
C10 C11 1.535(14) .
C10 C12 1.374(15) .
C12 H12 0.9300 .
C12 C13 1.366(15) .
C13 H13 0.9300 .
C13 C14 1.400(15) .
C14 C15 1.492(15) .
C16 C17 1.503(15) .
C17 C18 1.392(16) .
C17 C22 1.401(15) .
C18 H18 0.9300 .
C18 C19 1.372(18) .
C19 H19 0.9300 .
C19 C20 1.385(19) .
C20 H20 0.9300 .
C20 C21 1.358(19) .
C21 H21 0.9300 .
C21 C22 1.408(16) .
C23 C24 1.383(15) .
C23 C29 1.377(15) .
C24 H24 0.9300 .
C24 C25 1.372(17) .
C25 C26 1.510(17) .
C25 C27 1.385(18) .
C27 H27 0.9300 .
C27 C28 1.359(17) .
C28 H28 0.9300 .
C28 C29 1.363(15) .
C29 C30 1.519(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15A O2 0.85 1.86 2.706(12) 179.6 2_675
O15 H15B Cl1 0.85 2.63 3.481(9) 179.9 .
O16 H16B O5 0.85 2.10 2.953(12) 179.5 2_775
O17 H17A O14 0.85 2.13 2.979(14) 179.5 2_676
O17 H17B O8 0.85 1.80 2.651(12) 179.4 2_776
O18 H18B Cl1 0.85 2.58 3.427(11) 179.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Cd1 O1 C1 O2 176.7(9) .
Cd1 O1 C1 C2 -4.5(17) .
Cd1 O3 C7 C2 49.8(12) .
Cd1 O3 C7 C6 -128.9(9) .
Cd1 O3 C8 C9 -134.6(8) .
Cd1 O3 C8 C14 40.2(12) .
Cd1 O5 C11 O4 69(2) 2_775
Cd1 O5 C11 C10 -112.3(16) 2_775
Cd1 O6 C15 O7 159.7(8) .
Cd1 O6 C15 C14 -19.4(17) .
Cd1 O8 C16 O9 160.6(10) .
Cd1 O8 C16 C17 -16.4(18) .
Cd1 O10 C22 C17 49.6(12) .
Cd1 O10 C22 C21 -125.9(10) .
Cd1 O10 C23 C24 -139.7(9) .
Cd1 O10 C23 C29 39.9(13) .
Cd1 O11 C30 O12 -178.4(9) .
Cd1 O11 C30 C29 3(2) .
Cd2 O4 C11 O5 17.1(13) 2_775
Cd2 O4 C11 C10 -161.2(8) 2_775
Cd2 O11 C30 O12 -0.8(12) .
Cd2 O11 C30 C29 -179.5(8) .
Cd2 O12 C30 O11 0.7(11) .
Cd2 O12 C30 C29 179.5(9) .
Cd3 O6 C15 O7 0.7(12) .
Cd3 O6 C15 C14 -178.4(9) .
Cd3 O7 C15 O6 -0.7(11) .
Cd3 O7 C15 C14 178.4(9) .
Cd3 O13 C26 O14 7.6(13) 2_676
Cd3 O13 C26 C25 -166.4(11) 2_676
Cd3 O14 C26 O13 -8.9(15) 2_676
Cd3 O14 C26 C25 165.3(9) 2_676
O1 C1 C2 C3 148.3(12) .
O1 C1 C2 C7 -28.7(17) .
O2 C1 C2 C3 -32.7(17) .
O2 C1 C2 C7 150.2(12) .
O3 C8 C9 C10 174.8(9) .
O3 C8 C14 C13 -175.1(9) .
O3 C8 C14 C15 3.6(15) .
O8 C16 C17 C18 151.1(13) .
O8 C16 C17 C22 -29.5(18) .
O9 C16 C17 C18 -26.2(18) .
O9 C16 C17 C22 153.3(12) .
O10 C23 C24 C25 178.6(10) .
O10 C23 C29 C28 -179.1(10) .
O10 C23 C29 C30 1.8(15) .
C1 C2 C3 C4 -176.7(12) .
C1 C2 C7 O3 -0.4(17) .
C1 C2 C7 C6 178.2(11) .
C2 C3 C4 C5 -3(2) .
C3 C2 C7 O3 -177.5(10) .
C3 C2 C7 C6 1.2(18) .
C3 C4 C5 C6 3(2) .
C4 C5 C6 C7 -1(2) .
C5 C6 C7 O3 177.7(11) .
C5 C6 C7 C2 -1.0(18) .
C7 O3 C8 C9 39.0(14) .
C7 O3 C8 C14 -146.2(10) .
C7 C2 C3 C4 0.6(19) .
C8 O3 C7 C2 -124.3(11) .
C8 O3 C7 C6 56.9(14) .
C8 C9 C10 C11 -178.5(9) .
C8 C9 C10 C12 -0.1(16) .
C8 C14 C15 O6 -18.7(17) .
C8 C14 C15 O7 162.2(11) .
C9 C8 C14 C13 -0.4(15) .
C9 C8 C14 C15 178.3(10) .
C9 C10 C11 O4 -16.5(15) .
C9 C10 C11 O5 165.2(10) .
C9 C10 C12 C13 0.5(17) .
C10 C12 C13 C14 -0.8(17) .
C11 C10 C12 C13 178.9(10) .
C12 C10 C11 O4 165.1(10) .
C12 C10 C11 O5 -13.2(15) .
C12 C13 C14 C8 0.8(16) .
C12 C13 C14 C15 -178.0(10) .
C13 C14 C15 O6 160.0(10) .
C13 C14 C15 O7 -19.1(16) .
C14 C8 C9 C10 0.1(15) .
C16 C17 C18 C19 -177.4(13) .
C16 C17 C22 O10 2.9(16) .
C16 C17 C22 C21 178.3(11) .
C17 C18 C19 C20 -4(2) .
C18 C17 C22 O10 -177.7(11) .
C18 C17 C22 C21 -2.2(17) .
C18 C19 C20 C21 3(2) .
C19 C20 C21 C22 -2(2) .
C20 C21 C22 O10 177.4(12) .
C20 C21 C22 C17 2(2) .
C22 O10 C23 C24 16.7(15) .
C22 O10 C23 C29 -163.7(10) .
C22 C17 C18 C19 3(2) .
C23 O10 C22 C17 -110.0(11) .
C23 O10 C22 C21 74.5(13) .
C23 C24 C25 C26 179.8(11) .
C23 C24 C25 C27 0.5(18) .
C23 C29 C30 O11 -27.2(16) .
C23 C29 C30 O12 154.0(11) .
C24 C23 C29 C28 0.5(17) .
C24 C23 C29 C30 -178.6(10) .
C24 C25 C26 O13 -9.1(18) .
C24 C25 C26 O14 176.4(12) .
C24 C25 C27 C28 0.4(18) .
C25 C27 C28 C29 -1(2) .
C26 C25 C27 C28 -179.0(12) .
C27 C25 C26 O13 170.2(12) .
C27 C25 C26 O14 -4.2(17) .
C27 C28 C29 C23 0.4(19) .
C27 C28 C29 C30 179.5(12) .
C28 C29 C30 O11 153.6(11) .
C28 C29 C30 O12 -25.1(16) .
C29 C23 C24 C25 -1.0(17) .
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 0.144 0.500 0.500 454.7 0.0
