#------------------------------------------------------------------------------
#$Date: 2019-09-23 13:05:16 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/39/7043986.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_7043986
loop_
_publ_author_name
'Cao, Li-Hui'
'Li, Hai-Yang'
'Xu, Hong'
'Wei, Yong-Li'
'Zang, Shuang-Quan'
_publ_section_title
;
 Diverse dissolution-recrystallization structural transformations and
 sequential Förster resonance energy transfer behavior of a
 luminescent porous Cd-MOF
;
_journal_coden_ASTM              DTARAF
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              11656
_journal_page_last               11663
_journal_paper_doi               10.1039/c7dt02697h
_journal_volume                  46
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C45 H53 Cd2 N7 O18'
_chemical_formula_sum            'C45 H53 Cd2 N7 O18'
_chemical_formula_weight         1204.74
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1p3b26
_audit_creation_date             2017-08-15
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-08-15 deposited with the CCDC.
2017-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   17.9750(14)
_cell_length_b                   17.9750(14)
_cell_length_c                   8.8636(4)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.2270
_cell_volume                     2480.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   81.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   37.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   46.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -37.0000  -60.0000 28
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0419179000
_diffrn_orient_matrix_UB_12      0.0055193000
_diffrn_orient_matrix_UB_13      -0.0023026000
_diffrn_orient_matrix_UB_21      -0.0042519000
_diffrn_orient_matrix_UB_22      -0.0134483000
_diffrn_orient_matrix_UB_23      0.0762993000
_diffrn_orient_matrix_UB_31      -0.0173729000
_diffrn_orient_matrix_UB_32      -0.0431719000
_diffrn_orient_matrix_UB_33      -0.0240768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5364
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.478
_diffrn_reflns_theta_min         3.228
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.807
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         4046
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                2965
_reflns_number_total             4046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02697h2.cif
_cod_data_source_block           20131214a
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        2480.1(4)
_cod_database_code               7043986
_chemical_oxdiff_formula         C1H1O1N1Cd1
_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   0.904
_shelx_estimated_absorpt_t_min   0.892
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.63(5) 0.37(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Rigid bond restraints
 N5, C17, C16, N4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O6, C10, C9, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O4, C8, O3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C4 \\sim C5 \\sim C3 \\sim C2 \\sim C7 \\sim C6: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
N2 \\sim C14 \\sim C15 \\sim N3: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O6 \\sim C10 \\sim C11 \\sim C9 \\sim O5: within 1A with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(N3)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Riding coordinates:
 O6(H6)
5.b Ternary CH refined with riding coordinates:
 N3(H3), N5(H5), C10(H10)
5.c Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B)
5.d Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3A), C4(H4), C6(H6A)
5.e Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
5.f Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 1.000000 1.000000 -0.01455(7) 0.0450(4) Uani 1 3 d S T P
Cd2 Cd 0.333333 0.666667 0.46997(7) 0.0421(4) Uani 1 3 d S T P
O1 O 0.4817(6) 0.7669(6) 0.4796(9) 0.055(3) Uani 1 1 d . U .
O2 O 0.4397(6) 0.6821(6) 0.2906(8) 0.049(2) Uani 1 1 d . U .
O3 O 0.8546(6) 0.9031(6) -0.0289(8) 0.058(3) Uani 1 1 d . U .
O4 O 0.8951(5) 0.9884(5) 0.1779(8) 0.042(2) Uani 1 1 d . U .
O5 O 0.7747(4) 1.0123(5) 0.5688(7) 0.106(3) Uani 1 1 d . U .
O6 O 0.5642(6) 0.9570(6) 0.6867(10) 0.163(4) Uani 1 1 d . U .
H6 H 0.539837 0.958401 0.766668 0.244 Uiso 1 1 d R . .
N1 N 0.6364(4) 0.8974(5) 0.4959(6) 0.068(2) Uani 1 1 d . . .
H1 H 0.584011 0.869945 0.533149 0.082 Uiso 1 1 calc R . .
N2 N 1.000000 1.000000 -0.2839(15) 0.027(3) Uani 1 3 d S TU P
N3 N 1.000000 1.000000 -0.5693(14) 0.025(3) Uani 1 3 d S TU P
H3 H 0.999999 0.999999 -0.682088 0.030 Uiso 1 3 calc RS T P
N4 N 0.333333 0.666667 0.7346(16) 0.054(4) Uani 1 3 d S TU P
N5 N 0.333333 0.666667 1.0166(17) 0.074(4) Uani 1 3 d S TU P
H5 H 0.333334 0.666666 1.129435 0.089 Uiso 1 3 calc RS T P
C1 C 0.4982(8) 0.7438(8) 0.3561(14) 0.039(3) Uani 1 1 d . U .
C2 C 0.5870(5) 0.7894(6) 0.2865(8) 0.041(2) Uani 1 1 d . U .
C3 C 0.6040(6) 0.7578(5) 0.1558(8) 0.047(3) Uani 1 1 d G U .
H3A H 0.560168 0.706603 0.110829 0.057 Uiso 1 1 calc R . .
C4 C 0.6853(6) 0.8012(5) 0.0910(7) 0.049(3) Uani 1 1 d G U .
H4 H 0.696948 0.779581 0.001726 0.059 Uiso 1 1 calc R . .
C5 C 0.7495(5) 0.8761(5) 0.1569(8) 0.042(3) Uani 1 1 d G U .
C6 C 0.7324(6) 0.9077(5) 0.2876(8) 0.050(3) Uani 1 1 d G U .
H6A H 0.776260 0.958911 0.332565 0.060 Uiso 1 1 calc R . .
C7 C 0.6511(6) 0.8643(5) 0.3524(7) 0.050(3) Uani 1 1 d G U .
C8 C 0.8382(8) 0.9256(9) 0.0992(14) 0.045(3) Uani 1 1 d . U .
C9 C 0.7010(8) 0.9716(8) 0.5820(12) 0.100(4) Uani 1 1 d . U .
C10 C 0.6530(8) 0.9847(8) 0.7152(12) 0.107(4) Uani 1 1 d . U .
H10 H 0.683993 1.046304 0.747371 0.128 Uiso 1 1 calc R . .
C11 C 0.6484(7) 0.9301(8) 0.8402(11) 0.127(5) Uani 1 1 d . U .
H11A H 0.619063 0.938884 0.925725 0.190 Uiso 1 1 calc GR . .
H11B H 0.706604 0.944766 0.870427 0.190 Uiso 1 1 calc GR . .
H11C H 0.616359 0.869766 0.808722 0.190 Uiso 1 1 calc GR . .
C14 C 0.9385(7) 0.9233(6) -0.3400(11) 0.050(3) Uani 1 1 d . U .
H14A H 0.881604 0.913197 -0.307026 0.060 Uiso 1 1 calc R . .
H14B H 0.946693 0.877234 -0.296114 0.060 Uiso 1 1 calc R . .
C15 C 0.9383(8) 0.9165(6) -0.5087(12) 0.043(3) Uani 1 1 d . U .
H15A H 0.954180 0.873214 -0.538741 0.051 Uiso 1 1 calc R . .
H15B H 0.880300 0.898421 -0.548587 0.051 Uiso 1 1 calc R . .
C16 C 0.3912(9) 0.7608(7) 0.7926(12) 0.065(3) Uani 1 1 d . U .
H16A H 0.362878 0.795059 0.773878 0.078 Uiso 1 1 calc R . .
H16B H 0.447195 0.788486 0.739469 0.078 Uiso 1 1 calc R . .
C17 C 0.4050(8) 0.7555(8) 0.9678(12) 0.056(4) Uani 1 1 d . U .
H17A H 0.462117 0.761866 0.987786 0.067 Uiso 1 1 calc R . .
H17B H 0.400796 0.801233 1.022701 0.067 Uiso 1 1 calc R . .
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
O3 Cd1 O3 119.70(4) 3_675 2_765
O3 Cd1 O3 119.70(4) 3_675 .
O3 Cd1 O3 119.70(4) 2_765 .
O3 Cd1 O4 56.4(3) 3_675 3_675
O3 Cd1 O4 88.5(3) . 2_765
O3 Cd1 O4 133.9(3) 3_675 2_765
O3 Cd1 O4 88.5(3) 2_765 3_675
O3 Cd1 O4 88.5(3) 3_675 .
O3 Cd1 O4 56.4(3) 2_765 2_765
O3 Cd1 O4 133.9(3) 2_765 .
O3 Cd1 O4 56.4(3) . .
O3 Cd1 O4 133.9(3) . 3_675
O3 Cd1 N2 86.85(19) . .
O3 Cd1 N2 86.85(19) 3_675 .
O3 Cd1 N2 86.85(19) 2_765 .
O3 Cd1 C8 28.2(3) 3_675 3_675
O3 Cd1 C8 28.2(3) 2_765 2_765
O3 Cd1 C8 28.2(3) . .
O3 Cd1 C8 106.4(4) 2_765 3_675
O3 Cd1 C8 131.2(4) 3_675 2_765
O3 Cd1 C8 131.2(4) . 3_675
O3 Cd1 C8 106.4(4) 3_675 .
O3 Cd1 C8 131.2(4) 2_765 .
O3 Cd1 C8 106.4(4) . 2_765
O4 Cd1 O4 77.7(3) . 2_765
O4 Cd1 O4 77.7(3) . 3_675
O4 Cd1 O4 77.7(3) 3_675 2_765
O4 Cd1 C8 81.0(3) 2_765 .
O4 Cd1 C8 105.7(3) 2_765 3_675
O4 Cd1 C8 105.7(3) . 2_765
O4 Cd1 C8 28.2(3) 2_765 2_765
O4 Cd1 C8 28.2(3) . .
O4 Cd1 C8 81.0(3) . 3_675
O4 Cd1 C8 81.0(3) 3_675 2_765
O4 Cd1 C8 105.7(3) 3_675 .
O4 Cd1 C8 28.2(3) 3_675 3_675
N2 Cd1 O4 133.60(18) . 3_675
N2 Cd1 O4 133.60(18) . .
N2 Cd1 O4 133.60(18) . 2_765
N2 Cd1 C8 111.8(3) . 3_675
N2 Cd1 C8 111.8(3) . .
N2 Cd1 C8 111.8(3) . 2_765
C8 Cd1 C8 107.1(3) . 3_675
C8 Cd1 C8 107.1(3) . 2_765
C8 Cd1 C8 107.1(3) 3_675 2_765
O1 Cd2 O1 119.87(3) 2_665 3_565
O1 Cd2 O1 119.87(3) 2_665 .
O1 Cd2 O1 119.87(3) 3_565 .
O1 Cd2 O2 88.6(3) 3_565 .
O1 Cd2 O2 53.4(3) 3_565 3_565
O1 Cd2 O2 88.6(3) 2_665 3_565
O1 Cd2 O2 134.0(3) 3_565 2_665
O1 Cd2 O2 134.0(3) 2_665 .
O1 Cd2 O2 88.6(3) . 2_665
O1 Cd2 O2 53.4(3) . .
O1 Cd2 O2 53.4(3) 2_665 2_665
O1 Cd2 O2 134.0(3) . 3_565
O1 Cd2 C1 106.0(4) 2_665 3_565
O1 Cd2 C1 130.9(3) 2_665 .
O1 Cd2 C1 27.0(3) . .
O1 Cd2 C1 27.0(3) 2_665 2_665
O1 Cd2 C1 106.0(4) 3_565 .
O1 Cd2 C1 130.9(3) 3_565 2_665
O1 Cd2 C1 27.0(3) 3_565 3_565
O1 Cd2 C1 106.0(4) . 2_665
O1 Cd2 C1 130.9(3) . 3_565
O2 Cd2 O2 80.7(3) 3_565 .
O2 Cd2 O2 80.7(3) 2_665 3_565
O2 Cd2 O2 80.7(3) 2_665 .
O2 Cd2 C1 82.9(3) . 3_565
O2 Cd2 C1 82.9(3) 3_565 2_665
O2 Cd2 C1 106.9(4) 2_665 3_565
O2 Cd2 C1 82.9(3) 2_665 .
O2 Cd2 C1 106.9(4) . 2_665
O2 Cd2 C1 106.9(4) 3_565 .
O2 Cd2 C1 26.4(3) 3_565 3_565
O2 Cd2 C1 26.4(3) . .
O2 Cd2 C1 26.4(3) 2_665 2_665
N4 Cd2 O1 87.92(19) . 2_665
N4 Cd2 O1 87.92(19) . 3_565
N4 Cd2 O1 87.92(19) . .
N4 Cd2 O2 131.6(2) . 2_665
N4 Cd2 O2 131.6(2) . 3_565
N4 Cd2 O2 131.6(2) . .
N4 Cd2 C1 111.4(3) . 3_565
N4 Cd2 C1 111.4(3) . .
N4 Cd2 C1 111.4(3) . 2_665
C1 Cd2 C1 107.4(3) 2_665 .
C1 Cd2 C1 107.4(3) . 3_565
C1 Cd2 C1 107.4(3) 2_665 3_565
C1 O1 Cd2 94.6(8) . .
C1 O2 Cd2 93.7(7) . .
C8 O3 Cd1 93.7(8) . .
C8 O4 Cd1 86.4(7) . .
C10 O6 H6 110.3 . .
C7 N1 H1 116.9 . .
C9 N1 H1 116.9 . .
C9 N1 C7 126.2(7) . .
C14 N2 Cd1 111.5(7) . .
C14 N2 Cd1 111.5(7) 3_675 .
C14 N2 Cd1 111.5(7) 2_765 .
C14 N2 C14 107.4(8) 2_765 .
C14 N2 C14 107.4(8) . 3_675
C14 N2 C14 107.4(8) 2_765 3_675
C15 N3 H3 111.7 2_765 .
C15 N3 H3 111.7 3_675 .
C15 N3 H3 111.7 . .
C15 N3 C15 107.1(7) . 2_765
C15 N3 C15 107.1(7) 2_765 3_675
C15 N3 C15 107.1(7) . 3_675
C16 N4 Cd2 109.2(7) 2_665 .
C16 N4 Cd2 109.2(7) . .
C16 N4 Cd2 109.2(7) 3_565 .
C16 N4 C16 109.8(7) 2_665 .
C16 N4 C16 109.8(7) 2_665 3_565
C16 N4 C16 109.8(7) . 3_565
C17 N5 H5 106.4 2_665 .
C17 N5 H5 106.4 3_565 .
C17 N5 H5 106.4 . .
C17 N5 C17 112.3(6) 2_665 .
C17 N5 C17 112.3(6) . 3_565
C17 N5 C17 112.3(6) 2_665 3_565
O1 C1 Cd2 58.4(7) . .
O1 C1 C2 122.3(11) . .
O2 C1 Cd2 59.9(7) . .
O2 C1 O1 118.2(12) . .
O2 C1 C2 119.5(11) . .
C2 C1 Cd2 176.2(7) . .
C3 C2 C1 120.5(6) . .
C3 C2 C7 120.0 . .
C7 C2 C1 119.5(6) . .
C2 C3 H3A 120.0 . .
C2 C3 C4 120.0 . .
C4 C3 H3A 120.0 . .
C3 C4 H4 120.0 . .
C3 C4 C5 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C8 124.2(6) . .
C6 C5 C4 120.0 . .
C6 C5 C8 115.8(6) . .
C5 C6 H6A 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6A 120.0 . .
C2 C7 N1 121.4(5) . .
C6 C7 N1 118.6(5) . .
C6 C7 C2 120.0 . .
O3 C8 Cd1 58.0(7) . .
O3 C8 C5 117.6(11) . .
O4 C8 Cd1 65.4(7) . .
O4 C8 O3 123.2(12) . .
O4 C8 C5 119.1(11) . .
C5 C8 Cd1 173.8(8) . .
O5 C9 N1 131.2(10) . .
O5 C9 C10 122.0(11) . .
N1 C9 C10 106.7(9) . .
O6 C10 C9 114.8(10) . .
O6 C10 H10 110.0 . .
O6 C10 C11 102.8(10) . .
C9 C10 H10 110.0 . .
C11 C10 C9 109.0(10) . .
C11 C10 H10 110.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N2 C14 H14A 108.6 . .
N2 C14 H14B 108.6 . .
N2 C14 C15 114.5(10) . .
H14A C14 H14B 107.6 . .
C15 C14 H14A 108.6 . .
C15 C14 H14B 108.6 . .
N3 C15 C14 108.4(10) . .
N3 C15 H15A 110.0 . .
N3 C15 H15B 110.0 . .
C14 C15 H15A 110.0 . .
C14 C15 H15B 110.0 . .
H15A C15 H15B 108.4 . .
N4 C16 H16A 110.3 . .
N4 C16 H16B 110.3 . .
N4 C16 C17 107.3(10) . .
H16A C16 H16B 108.5 . .
C17 C16 H16A 110.3 . .
C17 C16 H16B 110.3 . .
N5 C17 C16 105.3(10) . .
N5 C17 H17A 110.7 . .
N5 C17 H17B 110.7 . .
C16 C17 H17A 110.7 . .
C16 C17 H17B 110.7 . .
H17A C17 H17B 108.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.308(9) 3_675
Cd1 O3 2.308(9) 2_765
Cd1 O3 2.308(9) .
Cd1 O4 2.473(7) 3_675
Cd1 O4 2.473(7) 2_765
Cd1 O4 2.473(7) .
Cd1 N2 2.388(13) .
Cd1 C8 2.715(13) 3_675
Cd1 C8 2.715(13) .
Cd1 C8 2.715(13) 2_765
Cd2 O1 2.358(9) 2_665
Cd2 O1 2.358(9) 3_565
Cd2 O1 2.358(9) .
Cd2 O2 2.393(7) 3_565
Cd2 O2 2.393(7) .
Cd2 O2 2.393(7) 2_665
Cd2 N4 2.345(15) .
Cd2 C1 2.760(13) 3_565
Cd2 C1 2.760(13) .
Cd2 C1 2.760(13) 2_665
O1 C1 1.258(13) .
O2 C1 1.228(14) .
O3 C8 1.287(14) .
O4 C8 1.285(14) .
O5 C9 1.156(11) .
O6 H6 0.8399 .
O6 C10 1.436(12) .
N1 H1 0.8800 .
N1 C7 1.483(8) .
N1 C9 1.469(12) .
N2 C14 1.358(10) 2_765
N2 C14 1.358(10) .
N2 C14 1.359(10) 3_675
N3 H3 1.0000 .
N3 C15 1.451(10) .
N3 C15 1.451(10) 2_765
N3 C15 1.451(10) 3_675
N4 C16 1.565(11) 2_665
N4 C16 1.565(11) .
N4 C16 1.565(11) 3_565
N5 H5 1.0000 .
N5 C17 1.530(11) .
N5 C17 1.530(11) 3_565
N5 C17 1.530(11) 2_665
C1 C2 1.513(14) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 H3A 0.9500 .
C3 C4 1.3900 .
C4 H4 0.9500 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C5 C8 1.476(15) .
C6 H6A 0.9500 .
C6 C7 1.3900 .
C9 C10 1.549(14) .
C10 H10 1.0000 .
C10 C11 1.456(13) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.499(13) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.583(14) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
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 O3 C8 O4 5.1(13) .
Cd1 O3 C8 C5 -174.8(8) .
Cd1 O4 C8 O3 -4.8(12) .
Cd1 O4 C8 C5 175.1(9) .
Cd1 N2 C14 C15 -176.3(8) .
Cd2 O1 C1 O2 -4.2(12) .
Cd2 O1 C1 C2 175.6(8) .
Cd2 O2 C1 O1 4.2(12) .
Cd2 O2 C1 C2 -175.7(8) .
Cd2 N4 C16 C17 -168.4(8) .
O1 C1 C2 C3 175.1(9) .
O1 C1 C2 C7 -6.3(13) .
O2 C1 C2 C3 -5.1(12) .
O2 C1 C2 C7 173.5(8) .
O5 C9 C10 O6 155.9(12) .
O5 C9 C10 C11 -89.5(16) .
N1 C9 C10 O6 -28.6(14) .
N1 C9 C10 C11 86.0(11) .
N2 C14 C15 N3 -6.4(14) .
N4 C16 C17 N5 -18.8(13) .
C1 C2 C3 C4 178.7(6) .
C1 C2 C7 N1 4.5(6) .
C1 C2 C7 C6 -178.7(6) .
C2 C3 C4 C5 0.0 .
C3 C2 C7 N1 -176.9(5) .
C3 C2 C7 C6 0.0 .
C3 C4 C5 C6 0.0 .
C3 C4 C5 C8 178.4(7) .
C4 C5 C6 C7 0.0 .
C4 C5 C8 O3 7.8(14) .
C4 C5 C8 O4 -172.1(7) .
C5 C6 C7 N1 176.9(5) .
C5 C6 C7 C2 0.0 .
C6 C5 C8 O3 -173.8(8) .
C6 C5 C8 O4 6.3(12) .
C7 N1 C9 O5 -10(2) .
C7 N1 C9 C10 175.4(8) .
C7 C2 C3 C4 0.0 .
C8 C5 C6 C7 -178.6(6) .
C9 N1 C7 C2 174.8(7) .
C9 N1 C7 C6 -2.1(10) .
C14 N2 C14 C15 -53.9(12) 2_765
C14 N2 C14 C15 61.4(11) 3_675
C15 N3 C15 C14 60.7(10) 2_765
C15 N3 C15 C14 -54.0(11) 3_675
C16 N4 C16 C17 72.0(11) 2_665
C16 N4 C16 C17 -48.8(12) 3_565
C17 N5 C17 C16 75.5(11) 3_565
C17 N5 C17 C16 -52.3(13) 2_665
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(5)
2 0.37(5)
