#------------------------------------------------------------------------------
#$Date: 2017-06-14 04:13:19 +0200 (Wed, 14 Jun 2017) $
#$Revision: 197788 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/22/84/7228465.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_7228465
loop_
_publ_author_name
'Tahier, Tayyibah'
'Oliver, Clive L.'
_publ_section_title
;
 A Cd mixed-ligand MOF showing Ligand-Disorder Induced Breathing Behaviour
 at High Temperature and Stepwise, Selective Carbon Dioxide Adsorption at
 Low Temperature
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00715A
_journal_year                    2017
_chemical_formula_moiety         'C26 H21 Cd N4 O6'
_chemical_formula_sum            'C26 H21 Cd N4 O6'
_chemical_formula_weight         597.87
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                101.807(2)
_cell_angle_beta                 100.473(2)
_cell_angle_gamma                109.366(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2700(10)
_cell_length_b                   10.9495(11)
_cell_length_c                   13.9134(13)
_cell_measurement_temperature    298(2)
_cell_volume                     1391.0(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17445
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.849
_diffrn_reflns_theta_min         1.553
_exptl_absorpt_coefficient_mu    0.829
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             602
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0311P)²+0.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8132
_reflns_number_total             8571
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce00715a2.cif
_cod_data_source_block           298k_sq
_cod_database_code               7228465
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B}
3. Others
 Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=
 Sof(C4B)=Sof(H4B)=Sof(C5B)=Sof(H5B)=Sof(C8B)=Sof(C11B)=Sof(H11B)=Sof(C12B)=
 Sof(H12B)=Sof(N2B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(N1B)=1-FVAR(1)
 Sof(N2A)=Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(C9A)=
 Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C6A)=
 Sof(H6AA)=Sof(H6AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C7B(H7BA,H7BB)
4.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1C(H1C), C2C(H2C), C4C(H4C), C5C(H5C), C2D(H2D), C4D(H4D),
 C6D(H6D), C1B(H1B), C2B(H2B), C4B(H4B), C5B(H5B), C11B(H11B), C12B(H12B),
 C9B(H9B), C10B(H10B)
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86144(2) 0.70894(2) 0.17613(2) 0.02229(3) Uani 1 1 d . . . .
N2A N 0.8184(11) 0.7090(12) 1.0034(10) 0.0232(11) Uani 0.552(13) 1 d . P A 1
N1A N 0.9087(15) 0.7094(14) 0.3480(9) 0.049(3) Uani 0.552(13) 1 d . P A 1
C1A C 0.9920(10) 0.8323(5) 0.4243(5) 0.066(2) Uani 0.552(13) 1 d D P A 1
H1A H 1.033329 0.909427 0.404761 0.079 Uiso 0.552(13) 1 calc R P A 1
C2A C 1.0144(10) 0.8420(6) 0.5281(5) 0.071(3) Uani 0.552(13) 1 d D P A 1
H2A H 1.067545 0.926064 0.575270 0.085 Uiso 0.552(13) 1 calc R P A 1
C3A C 0.9624(9) 0.7353(10) 0.5622(7) 0.046(2) Uani 0.552(13) 1 d D P A 1
C4A C 0.9031(8) 0.6149(8) 0.4871(5) 0.0598(17) Uani 0.552(13) 1 d D P A 1
H4A H 0.875498 0.534507 0.504912 0.072 Uiso 0.552(13) 1 calc R P A 1
C5A C 0.8832(8) 0.6105(6) 0.3842(4) 0.0509(14) Uani 0.552(13) 1 d D P A 1
H5A H 0.847410 0.525266 0.337584 0.061 Uiso 0.552(13) 1 calc R P A 1
C7A C 0.8501(12) 0.7552(8) 0.7027(9) 0.0377(14) Uani 0.552(13) 1 d . P A 1
H7AA H 0.763454 0.691569 0.651502 0.045 Uiso 0.552(13) 1 calc R P A 1
H7AB H 0.852700 0.845115 0.704892 0.045 Uiso 0.552(13) 1 calc R P A 1
C8A C 0.8380(12) 0.7330(13) 0.8036(7) 0.043(3) Uani 0.552(13) 1 d . P A 1
C9A C 0.8609(11) 0.8502(9) 0.8815(6) 0.0271(10) Uani 0.552(13) 1 d . P A 1
H9A H 0.878140 0.933511 0.868740 0.033 Uiso 0.552(13) 1 calc R P A 1
C10A C 0.8560(12) 0.8338(11) 0.9844(8) 0.0261(12) Uani 0.552(13) 1 d . P A 1
H10A H 0.879151 0.910333 1.038206 0.031 Uiso 0.552(13) 1 calc R P A 1
C11A C 0.8172(9) 0.6012(10) 0.9316(6) 0.0307(11) Uani 0.552(13) 1 d . P A 1
H11A H 0.815893 0.523807 0.949839 0.037 Uiso 0.552(13) 1 calc R P A 1
C12A C 0.8179(10) 0.6056(10) 0.8286(10) 0.0350(11) Uani 0.552(13) 1 d . P A 1
H12A H 0.805825 0.528561 0.778887 0.042 Uiso 0.552(13) 1 calc R P A 1
N1C N 0.75766(12) 0.47170(11) 0.12292(9) 0.0287(2) Uani 1 1 d . . . .
C1C C 0.61757(16) 0.40249(14) 0.10138(14) 0.0384(3) Uani 1 1 d . . . .
H1C H 0.558645 0.450049 0.110880 0.046 Uiso 1 1 calc R . . .
C2C C 0.55463(16) 0.26246(14) 0.06534(14) 0.0390(3) Uani 1 1 d . . . .
H2C H 0.455881 0.218659 0.051769 0.047 Uiso 1 1 calc R . . .
C3C C 0.63834(14) 0.18802(12) 0.04958(10) 0.0269(2) Uani 1 1 d . . . .
C4C C 0.78400(16) 0.26081(15) 0.07201(13) 0.0384(3) Uani 1 1 d . . . .
H4C H 0.845305 0.215759 0.062985 0.046 Uiso 1 1 calc R . . .
C5C C 0.83922(16) 0.40017(14) 0.10777(14) 0.0384(3) Uani 1 1 d . . . .
H5C H 0.937684 0.446413 0.121973 0.046 Uiso 1 1 calc R . . .
C6C C 0.58022(15) 0.03598(13) 0.00827(11) 0.0301(3) Uani 1 1 d . . . .
H6CA H 0.630147 0.001233 0.055064 0.036 Uiso 1 1 calc R . . .
H6CB H 0.602424 0.013256 -0.056272 0.036 Uiso 1 1 calc R . . .
O1D O 0.77970(12) 0.88525(13) 0.20637(11) 0.0476(3) Uani 1 1 d . . . .
O2D O 0.60843(14) 0.68774(13) 0.18093(12) 0.0515(3) Uani 1 1 d . . . .
O3D O 0.10778(12) 0.68048(12) 0.17538(12) 0.0509(3) Uani 1 1 d . . . .
O4D O 0.08455(10) 0.87693(12) 0.20942(9) 0.0398(2) Uani 1 1 d . . . .
O5D O 0.50148(17) 1.29655(14) 0.32621(15) 0.0723(5) Uani 1 1 d . . . .
O6D O 0.71099(15) 1.29558(14) 0.33487(15) 0.0691(5) Uani 1 1 d . . . .
N1D N 0.58196(15) 1.23764(13) 0.31613(12) 0.0413(3) Uani 1 1 d . . . .
C1D C 0.55466(13) 0.88397(13) 0.22283(10) 0.0258(2) Uani 1 1 d . . . .
C2D C 0.40808(13) 0.81263(13) 0.20479(10) 0.0266(2) Uani 1 1 d . . . .
H2D H 0.370137 0.718843 0.180756 0.032 Uiso 1 1 calc R . . .
C3D C 0.31790(13) 0.88092(13) 0.22254(10) 0.0253(2) Uani 1 1 d . . . .
C4D C 0.37518(14) 1.02103(13) 0.26010(10) 0.0275(2) Uani 1 1 d . . . .
H4D H 0.316441 1.067855 0.272804 0.033 Uiso 1 1 calc R . . .
C5D C 0.52103(14) 1.08932(13) 0.27817(10) 0.0278(2) Uani 1 1 d . . . .
C6D C 0.61177(13) 1.02399(13) 0.25989(10) 0.0279(2) Uani 1 1 d . . . .
H6D H 0.709400 1.072699 0.272137 0.033 Uiso 1 1 calc R . . .
C7D C 0.65396(15) 0.81255(16) 0.20153(11) 0.0326(3) Uani 1 1 d . . . .
C8D C 0.15799(13) 0.80550(15) 0.20035(11) 0.0302(3) Uani 1 1 d . . . .
C6B C 0.9569(15) 0.7066(15) 0.6655(11) 0.062(3) Uani 0.448(13) 1 d . P A 2
H6BA H 0.965607 0.623730 0.674200 0.074 Uiso 0.448(13) 1 calc R P A 2
H6BB H 1.041240 0.782239 0.710303 0.074 Uiso 0.448(13) 1 calc R P A 2
C1B C 1.0095(10) 0.8060(14) 0.4208(8) 0.097(4) Uani 0.448(13) 1 d D P A 2
H1B H 1.073473 0.877110 0.405363 0.117 Uiso 0.448(13) 1 calc R P A 2
C2B C 1.0296(10) 0.8110(16) 0.5235(7) 0.121(6) Uani 0.448(13) 1 d D P A 2
H2B H 1.101092 0.884998 0.573206 0.145 Uiso 0.448(13) 1 calc R P A 2
C3B C 0.9448(14) 0.7082(13) 0.5502(8) 0.050(3) Uani 0.448(13) 1 d D P A 2
C4B C 0.833(2) 0.6102(10) 0.4743(7) 0.128(7) Uani 0.448(13) 1 d D P A 2
H4B H 0.770201 0.538428 0.489623 0.154 Uiso 0.448(13) 1 calc R P A 2
C5B C 0.8130(19) 0.6165(10) 0.3736(6) 0.106(5) Uani 0.448(13) 1 d D P A 2
H5B H 0.732703 0.554791 0.322325 0.127 Uiso 0.448(13) 1 calc R P A 2
C6A C 0.9717(9) 0.7426(11) 0.6687(8) 0.051(2) Uani 0.552(13) 1 d . P A 1
H6AA H 0.982649 0.661912 0.680744 0.061 Uiso 0.552(13) 1 calc R P A 1
H6AB H 1.057438 0.819316 0.710169 0.061 Uiso 0.552(13) 1 calc R P A 1
C8B C 0.8310(13) 0.7231(14) 0.8040(5) 0.036(3) Uani 0.448(13) 1 d . P A 2
C11B C 0.7904(18) 0.6102(18) 0.8254(14) 0.065(4) Uani 0.448(13) 1 d . P A 2
H11B H 0.759824 0.530953 0.772628 0.078 Uiso 0.448(13) 1 calc R P A 2
C12B C 0.7899(14) 0.6008(13) 0.9160(8) 0.050(3) Uani 0.448(13) 1 d . P A 2
H12B H 0.750215 0.515194 0.924200 0.060 Uiso 0.448(13) 1 calc R P A 2
N2B N 0.8432(14) 0.7074(17) 0.9994(13) 0.0270(17) Uani 0.448(13) 1 d . P A 2
C7B C 0.8233(15) 0.7165(12) 0.6918(12) 0.043(2) Uani 0.448(13) 1 d . P A 2
H7BA H 0.739986 0.638534 0.648499 0.051 Uiso 0.448(13) 1 calc R P A 2
H7BB H 0.812280 0.796705 0.678689 0.051 Uiso 0.448(13) 1 calc R P A 2
C9B C 0.8562(17) 0.8249(13) 0.8859(11) 0.043(2) Uani 0.448(13) 1 d . P A 2
H9B H 0.876357 0.910560 0.877193 0.052 Uiso 0.448(13) 1 calc R P A 2
C10B C 0.8546(19) 0.8137(15) 0.9719(12) 0.041(3) Uani 0.448(13) 1 d . P A 2
H10B H 0.862313 0.889306 1.021046 0.049 Uiso 0.448(13) 1 calc R P A 2
N1B N 0.9209(14) 0.7219(16) 0.3525(9) 0.0306(18) Uani 0.448(13) 1 d . 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
N2A Cd01 O2D 92.7(2) 1_554 .
N2A Cd01 N2B 6.4(5) 1_554 1_554
N1A Cd01 N2A 178.9(4) . 1_554
N1A Cd01 O2D 88.3(3) . .
N1A Cd01 N2B 172.6(4) . 1_554
N1C Cd01 N2A 89.3(3) . 1_554
N1C Cd01 N1A 90.8(4) . .
N1C Cd01 O2D 83.60(4) . .
N1C Cd01 N2B 89.1(4) . 1_554
N1C Cd01 N1B 93.9(4) . .
O1D Cd01 N2A 87.3(3) . 1_554
O1D Cd01 N1A 93.3(3) . .
O1D Cd01 N1C 136.47(4) . .
O1D Cd01 O2D 53.28(4) . .
O1D Cd01 N2B 91.8(4) . 1_554
O1D Cd01 N1B 92.2(3) . .
O4D Cd01 N2A 89.1(3) 1_655 1_554
O4D Cd01 N1A 90.1(3) 1_655 .
O4D Cd01 N1C 137.83(4) 1_655 .
O4D Cd01 O1D 85.52(4) 1_655 .
O4D Cd01 O2D 138.56(4) 1_655 .
O4D Cd01 N2B 84.9(4) 1_655 1_554
O4D Cd01 N1B 86.8(3) 1_655 .
N2B Cd01 O2D 99.1(3) 1_554 .
N1B Cd01 O2D 90.2(3) . .
N1B Cd01 N2B 170.5(4) . 1_554
C10A N2A Cd01 116.9(8) . 1_556
C11A N2A Cd01 118.8(9) . 1_556
C11A N2A C10A 118.5(11) . .
C1A N1A Cd01 119.2(7) . .
C5A N1A Cd01 128.7(10) . .
C5A N1A C1A 111.6(9) . .
N1A C1A H1A 118.9 . .
C2A C1A N1A 122.2(6) . .
C2A C1A H1A 118.9 . .
C1A C2A H2A 118.8 . .
C3A C2A C1A 122.5(6) . .
C3A C2A H2A 118.8 . .
C2A C3A C4A 113.6(7) . .
C2A C3A C6A 124.3(8) . .
C4A C3A C6A 122.1(8) . .
C3A C4A H4A 119.4 . .
C3A C4A C5A 121.2(6) . .
C5A C4A H4A 119.4 . .
N1A C5A C4A 126.9(8) . .
N1A C5A H5A 116.5 . .
C4A C5A H5A 116.5 . .
H7AA C7A H7AB 107.2 . .
C8A C7A H7AA 107.9 . .
C8A C7A H7AB 107.9 . .
C6A C7A H7AA 107.9 . .
C6A C7A H7AB 107.9 . .
C6A C7A C8A 117.7(10) . .
C9A C8A C7A 115.2(9) . .
C9A C8A C12A 119.5(8) . .
C12A C8A C7A 125.1(9) . .
C8A C9A H9A 121.5 . .
C8A C9A C10A 117.0(8) . .
C10A C9A H9A 121.5 . .
N2A C10A C9A 122.6(10) . .
N2A C10A H10A 118.7 . .
C9A C10A H10A 118.7 . .
N2A C11A H11A 119.2 . .
N2A C11A C12A 121.6(10) . .
C12A C11A H11A 119.2 . .
C8A C12A H12A 120.5 . .
C11A C12A C8A 119.0(9) . .
C11A C12A H12A 120.5 . .
C1C N1C Cd01 122.84(9) . .
C1C N1C C5C 116.83(12) . .
C5C N1C Cd01 120.24(9) . .
N1C C1C H1C 118.4 . .
N1C C1C C2C 123.22(13) . .
C2C C1C H1C 118.4 . .
C1C C2C H2C 119.9 . .
C3C C2C C1C 120.21(13) . .
C3C C2C H2C 119.9 . .
C2C C3C C6C 124.34(12) . .
C4C C3C C2C 116.22(12) . .
C4C C3C C6C 119.43(12) . .
C3C C4C H4C 119.8 . .
C3C C4C C5C 120.43(13) . .
C5C C4C H4C 119.8 . .
N1C C5C C4C 123.09(13) . .
N1C C5C H5C 118.5 . .
C4C C5C H5C 118.5 . .
C3C C6C C6C 115.61(14) . 2_655
C3C C6C H6CA 108.4 . .
C3C C6C H6CB 108.4 . .
C6C C6C H6CA 108.4 2_655 .
C6C C6C H6CB 108.4 2_655 .
H6CA C6C H6CB 107.4 . .
C7D O1D Cd01 96.02(9) . .
C7D O2D Cd01 86.82(9) . .
C8D O4D Cd01 99.45(9) . 1_455
O5D N1D C5D 118.86(14) . .
O6D N1D O5D 123.09(14) . .
O6D N1D C5D 118.05(13) . .
C2D C1D C7D 121.44(12) . .
C6D C1D C2D 119.85(11) . .
C6D C1D C7D 118.71(12) . .
C1D C2D H2D 119.8 . .
C1D C2D C3D 120.44(12) . .
C3D C2D H2D 119.8 . .
C2D C3D C8D 121.17(12) . .
C4D C3D C2D 119.69(11) . .
C4D C3D C8D 119.13(11) . .
C3D C4D H4D 120.6 . .
C5D C4D C3D 118.73(11) . .
C5D C4D H4D 120.6 . .
C4D C5D N1D 119.03(12) . .
C6D C5D N1D 118.44(12) . .
C6D C5D C4D 122.52(12) . .
C1D C6D H6D 120.6 . .
C5D C6D C1D 118.75(12) . .
C5D C6D H6D 120.6 . .
O1D C7D C1D 116.88(13) . .
O2D C7D O1D 123.80(13) . .
O2D C7D C1D 119.32(13) . .
O3D C8D O4D 124.37(13) . .
O3D C8D C3D 119.44(13) . .
O4D C8D C3D 116.19(13) . .
H6BA C6B H6BB 108.4 . .
C3B C6B H6BA 110.0 . .
C3B C6B H6BB 110.0 . .
C7B C6B H6BA 110.0 . .
C7B C6B H6BB 110.0 . .
C7B C6B C3B 108.4(11) . .
C2B C1B H1B 116.7 . .
N1B C1B H1B 116.7 . .
N1B C1B C2B 126.6(10) . .
C1B C2B H2B 120.3 . .
C3B C2B C1B 119.4(9) . .
C3B C2B H2B 120.3 . .
C2B C3B C6B 123.0(10) . .
C2B C3B C4B 116.7(8) . .
C4B C3B C6B 119.7(9) . .
C3B C4B H4B 119.7 . .
C3B C4B C5B 120.7(8) . .
C5B C4B H4B 119.7 . .
C4B C5B H5B 121.3 . .
C4B C5B N1B 117.3(9) . .
N1B C5B H5B 121.3 . .
C3A C6A H6AA 108.4 . .
C3A C6A H6AB 108.4 . .
C7A C6A C3A 115.3(9) . .
C7A C6A H6AA 108.4 . .
C7A C6A H6AB 108.4 . .
H6AA C6A H6AB 107.5 . .
C11B C8B C7B 116.9(12) . .
C11B C8B C9B 110.3(11) . .
C9B C8B C7B 132.3(12) . .
C8B C11B H11B 118.3 . .
C8B C11B C12B 123.4(15) . .
C12B C11B H11B 118.3 . .
C11B C12B H12B 118.1 . .
C11B C12B N2B 123.8(15) . .
N2B C12B H12B 118.1 . .
C10B N2B C12B 108.8(16) . .
C6B C7B C8B 111.3(12) . .
C6B C7B H7BA 109.4 . .
C6B C7B H7BB 109.4 . .
C8B C7B H7BA 109.4 . .
C8B C7B H7BB 109.4 . .
H7BA C7B H7BB 108.0 . .
C8B C9B H9B 117.5 . .
C10B C9B C8B 124.9(12) . .
C10B C9B H9B 117.5 . .
N2B C10B H10B 117.2 . .
C9B C10B N2B 125.7(15) . .
C9B C10B H10B 117.2 . .
C1B N1B Cd01 130.2(9) . .
C1B N1B C5B 118.5(9) . .
C5B N1B Cd01 110.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd01 N2A 2.363(14) 1_554
Cd01 N1A 2.350(11) .
Cd01 N1C 2.3499(11) .
Cd01 O1D 2.3408(11) .
Cd01 O2D 2.5455(13) .
Cd01 O4D 2.3062(11) 1_655
Cd01 N2B 2.428(18) 1_554
Cd01 N1B 2.382(10) .
N2A C10A 1.386(16) .
N2A C11A 1.376(13) .
N1A C1A 1.411(15) .
N1A C5A 1.257(13) .
C1A H1A 0.9300 .
C1A C2A 1.397(7) .
C2A H2A 0.9300 .
C2A C3A 1.335(9) .
C3A C4A 1.368(10) .
C3A C6A 1.452(14) .
C4A H4A 0.9300 .
C4A C5A 1.397(7) .
C5A H5A 0.9300 .
C7A H7AA 0.9700 .
C7A H7AB 0.9700 .
C7A C8A 1.493(15) .
C7A C6A 1.450(17) .
C8A C9A 1.420(15) .
C8A C12A 1.464(16) .
C9A H9A 0.9300 .
C9A C10A 1.487(12) .
C10A H10A 0.9300 .
C11A H11A 0.9300 .
C11A C12A 1.445(14) .
C12A H12A 0.9300 .
N1C C1C 1.3271(18) .
N1C C5C 1.3383(18) .
C1C H1C 0.9300 .
C1C C2C 1.3894(19) .
C2C H2C 0.9300 .
C2C C3C 1.3826(19) .
C3C C4C 1.381(2) .
C3C C6C 1.5109(18) .
C4C H4C 0.9300 .
C4C C5C 1.382(2) .
C5C H5C 0.9300 .
C6C C6C 1.522(3) 2_655
C6C H6CA 0.9700 .
C6C H6CB 0.9700 .
O1D C7D 1.2532(19) .
O2D C7D 1.239(2) .
O3D C8D 1.2380(19) .
O4D C8D 1.2577(18) .
O5D N1D 1.2156(19) .
O6D N1D 1.215(2) .
N1D C5D 1.4706(18) .
C1D C2D 1.3936(17) .
C1D C6D 1.3895(18) .
C1D C7D 1.5110(17) .
C2D H2D 0.9300 .
C2D C3D 1.3946(17) .
C3D C4D 1.3907(18) .
C3D C8D 1.5120(17) .
C4D H4D 0.9300 .
C4D C5D 1.3818(18) .
C5D C6D 1.3779(17) .
C6D H6D 0.9300 .
C6B H6BA 0.9700 .
C6B H6BB 0.9700 .
C6B C3B 1.591(16) .
C6B C7B 1.51(2) .
C1B H1B 0.9300 .
C1B C2B 1.393(10) .
C1B N1B 1.162(19) .
C2B H2B 0.9300 .
C2B C3B 1.343(11) .
C3B C4B 1.363(11) .
C4B H4B 0.9300 .
C4B C5B 1.398(9) .
C5B H5B 0.9300 .
C5B N1B 1.433(16) .
C6A H6AA 0.9700 .
C6A H6AB 0.9700 .
C8B C11B 1.28(2) .
C8B C7B 1.535(17) .
C8B C9B 1.338(19) .
C11B H11B 0.9300 .
C11B C12B 1.29(2) .
C12B H12B 0.9300 .
C12B N2B 1.34(2) .
N2B C10B 1.27(2) .
C7B H7BA 0.9700 .
C7B H7BB 0.9700 .
C9B H9B 0.9300 .
C9B C10B 1.229(19) .
C10B H10B 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cd01 N2A C10A C9A 168.2(8) 1_556 .
Cd01 N2A C11A C12A -168.5(6) 1_556 .
Cd01 N1A C1A C2A 174.6(8) . .
Cd01 N1A C5A C4A -174.8(6) . .
Cd01 N1C C1C C2C 176.90(13) . .
Cd01 N1C C5C C4C -176.91(13) . .
Cd01 O1D C7D O2D -3.10(18) . .
Cd01 O1D C7D C1D 176.65(10) . .
Cd01 O2D C7D O1D 2.84(17) . .
Cd01 O2D C7D C1D -176.90(12) . .
Cd01 O4D C8D O3D 2.85(18) 1_455 .
Cd01 O4D C8D C3D -176.84(10) 1_455 .
Cd01 N2B C10B C9B 175.0(15) 1_556 .
N2A C11A C12A C8A 7.6(13) . .
N1A C1A C2A C3A 2.1(17) . .
C1A N1A C5A C4A 13.6(15) . .
C1A C2A C3A C4A 8.4(15) . .
C1A C2A C3A C6A -174.1(10) . .
C2A C3A C4A C5A -8.3(12) . .
C2A C3A C6A C7A 92.2(12) . .
C3A C4A C5A N1A -3.5(13) . .
C4A C3A C6A C7A -90.4(12) . .
C5A N1A C1A C2A -12.8(16) . .
C7A C8A C9A C10A -177.4(9) . .
C7A C8A C12A C11A 176.0(9) . .
C8A C7A C6A C3A 166.9(9) . .
C8A C9A C10A N2A -5.7(16) . .
C9A C8A C12A C11A 2.0(14) . .
C10A N2A C11A C12A -15.9(15) . .
C11A N2A C10A C9A 15.1(17) . .
C12A C8A C9A C10A -2.8(14) . .
N1C C1C C2C C3C -0.4(3) . .
C1C N1C C5C C4C -0.3(2) . .
C1C C2C C3C C4C 0.3(2) . .
C1C C2C C3C C6C -178.44(15) . .
C2C C3C C4C C5C -0.2(2) . .
C2C C3C C6C C6C -4.8(2) . 2_655
C3C C4C C5C N1C 0.2(3) . .
C4C C3C C6C C6C 176.56(15) . 2_655
C5C N1C C1C C2C 0.4(3) . .
C6C C3C C4C C5C 178.59(15) . .
O5D N1D C5D C4D -3.3(2) . .
O5D N1D C5D C6D 175.32(17) . .
O6D N1D C5D C4D 177.53(17) . .
O6D N1D C5D C6D -3.9(2) . .
N1D C5D C6D C1D -179.21(13) . .
C1D C2D C3D C4D -1.1(2) . .
C1D C2D C3D C8D 178.11(12) . .
C2D C1D C6D C5D 0.1(2) . .
C2D C1D C7D O1D 170.30(13) . .
C2D C1D C7D O2D -9.9(2) . .
C2D C3D C4D C5D 0.5(2) . .
C2D C3D C8D O3D 7.0(2) . .
C2D C3D C8D O4D -173.26(13) . .
C3D C4D C5D N1D 178.90(13) . .
C3D C4D C5D C6D 0.4(2) . .
C4D C3D C8D O3D -173.78(14) . .
C4D C3D C8D O4D 5.93(19) . .
C4D C5D C6D C1D -0.7(2) . .
C6D C1D C2D C3D 0.8(2) . .
C6D C1D C7D O1D -8.8(2) . .
C6D C1D C7D O2D 170.93(14) . .
C7D C1D C2D C3D -178.35(12) . .
C7D C1D C6D C5D 179.23(12) . .
C8D C3D C4D C5D -178.68(12) . .
C6B C3B C4B C5B 174.0(12) . .
C1B C2B C3B C6B -178.4(13) . .
C1B C2B C3B C4B -7(2) . .
C2B C1B N1B Cd01 174.1(11) . .
C2B C1B N1B C5B 5(2) . .
C2B C3B C4B C5B 2(2) . .
C3B C6B C7B C8B -177.0(10) . .
C3B C4B C5B N1B 5.8(19) . .
C4B C5B N1B Cd01 179.6(9) . .
C4B C5B N1B C1B -9.4(19) . .
C6A C3A C4A C5A 174.1(8) . .
C6A C7A C8A C9A 110.6(10) . .
C6A C7A C8A C12A -63.6(13) . .
C8B C11B C12B N2B -6(2) . .
C8B C9B C10B N2B 7(3) . .
C11B C8B C7B C6B -85.3(14) . .
C11B C8B C9B C10B 7(2) . .
C11B C12B N2B Cd01 -176.9(10) . 1_556
C11B C12B N2B C10B 18.2(19) . .
C12B N2B C10B C9B -19(2) . .
C7B C6B C3B C2B 112.0(15) . .
C7B C6B C3B C4B -59.6(18) . .
C7B C8B C11B C12B -179.2(13) . .
C7B C8B C9B C10B 177.6(16) . .
C9B C8B C11B C12B -7(2) . .
C9B C8B C7B C6B 104.3(17) . .
N1B C1B C2B C3B 3(2) . .
