#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:13:19 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197788 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/84/7228466.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_7228466
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, 0.57(C3 H7 N O)'
_chemical_formula_sum            'C27.69 H24.94 Cd N4.57 O6.57'
_chemical_formula_weight         639.10
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-12-12 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_reflns_used    6876
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      27.064
_cell_measurement_theta_min      3.000
_cell_volume                     1391.0(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Apex Duo'
_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    0.836
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0779 before and 0.0180 after correction.
The Ratio of minimum to maximum transmission is 0.8516.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             647
_exptl_crystal_size_max          1.22
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8571
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0573P)²+0.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0942
_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
_cod_database_code               7228466
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O1S1 \\sim N1S1 \\sim C1S1 \\sim C2S1 \\sim C3S1: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C2S1, N1S1, C3S1, O1S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1B, C2B, C3B, C4B, C5B}
5. 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)
 Sof(O1S1)=Sof(N1S1)=Sof(C1S1)=Sof(H1S1)=Sof(C2S1)=Sof(H2SA)=Sof(H2SB)=
 Sof(H2SC)=Sof(C3S1)=Sof(H3SA)=Sof(H3SB)=Sof(H3SC)=FVAR(2)
6.a Free rotating group:
 O1S1(N1S1,N2A,N1A,C1A,C2A,C3A,C4A,C5A,C7A,C8A,C9A,C10A,C11A,C12A,C1S1,C2S1,
 C3S1,N1C,C1C,C2C,C3C,C4C,C5C,C6C,O1D,O2D,O3D,O4D,O5D,O6D,N1D,C1D,C2D,C3D,C4D,
 C5D,C6D,C7D,C8D,C6B,C1B,C2B,C3B,C4B,C5B,C6A,C8B,C11B,C12B,N2B,C7B,C9B,C10B,N1B)
6.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C6C(H6CA,H6CB), C6B(H6BA,H6BB), C6A(H6AA,H6AB), C7B(H7BA,H7BB)
6.c Me refined with riding coordinates:
 C3S1(H3SA,H3SB,H3SC)
6.d Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C4A(H4A), C5A(H5A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C1S1(H1S1), 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)
6.e Idealised Me refined as rotating group:
 C2S1(H2SA,H2SB,H2SC)
;
_shelx_shelxl_version_number     2016/4
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd01 Cd 0.86145(2) 0.70895(2) 0.17613(2) 0.02209(5) Uani 1 1 d . . . . .
O1S1 O 0.25515(5) 0.65022(6) 0.39850(5) 0.247(7) Uiso 0.566(7) 1 d . U P A 1
N1S1 N 0.50092(5) 0.73456(5) 0.43361(3) 0.091(2) Uiso 0.566(7) 1 d G U P A 1
N2A N 0.81785(13) 0.70901(11) 1.00407(4) 0.0223(8) Uani 0.537(5) 1 d G . P B 1
N1A N 0.91438(5) 0.71344(5) 0.34956(4) 0.050(4) Uani 0.537(5) 1 d G . P B 1
C1A C 0.98913(4) 0.83350(6) 0.42488(4) 0.063(2) Uani 0.537(5) 1 d DG . P B 1
H1A H 1.022992 0.912532 0.406040 0.076 Uiso 0.537(5) 1 calc R . P B 1
C2A C 1.01635(5) 0.84163(6) 0.52878(4) 0.071(3) Uani 0.537(5) 1 d DG . P B 1
H2A H 1.074099 0.924486 0.576082 0.085 Uiso 0.537(5) 1 calc R . P B 1
C3A C 0.96217(6) 0.73422(6) 0.56270(4) 0.0475(17) Uani 0.537(5) 1 d DG . P B 1
C4A C 0.90245(6) 0.61408(6) 0.48718(4) 0.0577(18) Uani 0.537(5) 1 d DG . P B 1
H4A H 0.873516 0.533397 0.504428 0.069 Uiso 0.537(5) 1 calc R . P B 1
C5A C 0.88416(5) 0.61092(5) 0.38348(4) 0.0521(16) Uani 0.537(5) 1 d DG . P B 1
H5A H 0.846702 0.526391 0.335765 0.062 Uiso 0.537(5) 1 calc R . P B 1
C7A C 0.85083(8) 0.75348(7) 0.70412(3) 0.0350(11) Uani 0.537(5) 1 d G . P B 1
H7AA H 0.765052 0.688765 0.652567 0.042 Uiso 0.537(5) 1 calc R . P B 1
H7AB H 0.853659 0.843009 0.704455 0.042 Uiso 0.537(5) 1 calc R . P B 1
C8A C 0.83803(9) 0.73387(9) 0.80459(4) 0.048(3) Uani 0.537(5) 1 d G . P B 1
C9A C 0.86108(10) 0.85062(9) 0.88141(3) 0.0279(10) Uani 0.537(5) 1 d G . P B 1
H9A H 0.877704 0.933652 0.868324 0.034 Uiso 0.537(5) 1 calc R . P B 1
C10A C 0.85749(12) 0.83438(11) 0.98505(3) 0.0257(10) Uani 0.537(5) 1 d G . P B
1
H10A H 0.882775 0.911177 1.039060 0.031 Uiso 0.537(5) 1 calc R . P B 1
C11A C 0.81729(12) 0.60211(11) 0.93168(4) 0.0309(10) Uani 0.537(5) 1 d G . P B
1
H11A H 0.816380 0.524562 0.949548 0.037 Uiso 0.537(5) 1 calc R . P B 1
C12A C 0.81808(10) 0.60688(9) 0.82823(4) 0.0357(13) Uani 0.537(5) 1 d G . P B 1
H12A H 0.806067 0.530230 0.778218 0.043 Uiso 0.537(5) 1 calc R . P B 1
C1S1 C 0.36678(5) 0.73305(5) 0.43005(4) 0.093(3) Uiso 0.566(7) 1 d G U P A 1
H1S1 H 0.366521 0.817213 0.459536 0.111 Uiso 0.566(7) 1 calc R . P A 1
C2S1 C 0.51277(5) 0.60903(5) 0.39152(4) 0.120(4) Uiso 0.566(7) 1 d G U P A 1
H2SA H 0.444373 0.537603 0.407743 0.180 Uiso 0.566(7) 1 calc GR . P A 1
H2SB H 0.607801 0.614689 0.419819 0.180 Uiso 0.566(7) 1 calc GR . P A 1
H2SC H 0.494072 0.590717 0.318796 0.180 Uiso 0.566(7) 1 calc GR . P A 1
C3S1 C 0.63463(5) 0.85968(5) 0.47372(3) 0.126(4) Uiso 0.566(7) 1 d G U P A 1
H3SA H 0.716003 0.836536 0.468763 0.189 Uiso 0.566(7) 1 calc R . P A 1
H3SB H 0.629214 0.921206 0.434360 0.189 Uiso 0.566(7) 1 calc R . P A 1
H3SC H 0.644536 0.901640 0.543791 0.189 Uiso 0.566(7) 1 calc R . P A 1
N1C N 0.75784(6) 0.47169(5) 0.12298(4) 0.0289(3) Uani 1 1 d G . . . .
C1C C 0.61727(6) 0.40224(5) 0.10133(4) 0.0383(5) Uani 1 1 d G . . . .
H1C H 0.558272 0.449760 0.110690 0.046 Uiso 1 1 calc R . . . .
C2C C 0.55460(7) 0.26237(5) 0.06547(5) 0.0395(5) Uani 1 1 d G . . . .
H2C H 0.455888 0.218523 0.052061 0.047 Uiso 1 1 calc R . . . .
C3C C 0.63818(8) 0.18796(5) 0.04959(5) 0.0266(3) Uani 1 1 d G . . . .
C4C C 0.78398(8) 0.26060(6) 0.07210(5) 0.0385(5) Uani 1 1 d G . . . .
H4C H 0.845232 0.215437 0.063254 0.046 Uiso 1 1 calc R . . . .
C5C C 0.83926(7) 0.39995(6) 0.10767(5) 0.0389(5) Uani 1 1 d G . . . .
H5C H 0.937710 0.446118 0.121643 0.047 Uiso 1 1 calc R . . . .
C6C C 0.58028(9) 0.03598(5) 0.00838(6) 0.0296(4) Uani 1 1 d G . . . .
H6CA H 0.630097 0.001314 0.055302 0.035 Uiso 1 1 calc R . . . .
H6CB H 0.602702 0.013231 -0.056077 0.035 Uiso 1 1 calc R . . . .
O1D O 0.77954(5) 0.88497(5) 0.20605(4) 0.0474(4) Uani 1 1 d G . . . .
O2D O 0.60883(5) 0.68803(4) 0.18116(3) 0.0511(5) Uani 1 1 d G . . . .
O3D O 0.10781(4) 0.68037(6) 0.17547(5) 0.0506(5) Uani 1 1 d G . . . .
O4D O 0.08443(5) 0.87697(7) 0.20963(5) 0.0394(4) Uani 1 1 d G . . . .
O5D O 0.50144(7) 1.29669(5) 0.32614(5) 0.0709(7) Uani 1 1 d G . . . .
O6D O 0.71092(7) 1.29559(4) 0.33517(5) 0.0692(7) Uani 1 1 d G . . . .
N1D N 0.58196(7) 1.23785(5) 0.31616(5) 0.0407(4) Uani 1 1 d G . . . .
C1D C 0.55458(5) 0.88389(4) 0.22270(3) 0.0254(3) Uani 1 1 d G . . . .
C2D C 0.40785(4) 0.81241(5) 0.20455(4) 0.0264(3) Uani 1 1 d G . . . .
H2D H 0.369820 0.718637 0.180382 0.032 Uiso 1 1 calc R . . . .
C3D C 0.31794(5) 0.88094(5) 0.22248(4) 0.0251(3) Uani 1 1 d G . . . .
C4D C 0.37505(6) 1.02101(5) 0.25990(4) 0.0272(4) Uani 1 1 d G . . . .
H4D H 0.316257 1.067816 0.272490 0.033 Uiso 1 1 calc R . . . .
C5D C 0.52115(6) 1.08941(5) 0.27804(4) 0.0275(4) Uani 1 1 d G . . . .
C6D C 0.61163(5) 1.02370(4) 0.25977(4) 0.0274(4) Uani 1 1 d G . . . .
H6D H 0.709310 1.072284 0.272090 0.033 Uiso 1 1 calc R . . . .
C7D C 0.65376(4) 0.81291(4) 0.20161(3) 0.0326(4) Uani 1 1 d G . . . .
C8D C 0.15788(5) 0.80553(6) 0.20038(5) 0.0297(4) Uani 1 1 d G . . . .
C6B C 0.95071(7) 0.70475(7) 0.65677(4) 0.063(2) Uani 0.463(5) 1 d G . P B 2
H6BA H 1.037326 0.776679 0.702484 0.076 Uiso 0.463(5) 1 calc R . P B 2
H6BB H 0.955169 0.619471 0.662921 0.076 Uiso 0.463(5) 1 calc R . P B 2
C1B C 1.01073(5) 0.80594(6) 0.41827(4) 0.085(4) Uani 0.463(5) 1 d DG . P B 2
H1B H 1.075798 0.874304 0.400997 0.103 Uiso 0.463(5) 1 calc R . P B 2
C2B C 1.02954(5) 0.81249(6) 0.52251(4) 0.128(7) Uani 0.463(5) 1 d DG . P B 2
H2B H 1.099988 0.887544 0.571901 0.153 Uiso 0.463(5) 1 calc R . P B 2
C3B C 0.94539(6) 0.70996(6) 0.55042(4) 0.052(2) Uani 0.463(5) 1 d DG . P B 2
C4B C 0.83535(6) 0.60935(6) 0.47458(4) 0.124(7) Uani 0.463(5) 1 d DG . P B 2
H4B H 0.773445 0.536877 0.490022 0.149 Uiso 0.463(5) 1 calc R . P B 2
C5B C 0.81558(5) 0.61547(5) 0.37237(4) 0.116(6) Uani 0.463(5) 1 d DG . P B 2
H5B H 0.736551 0.551876 0.321013 0.139 Uiso 0.463(5) 1 calc R . P B 2
C6A C 0.97496(7) 0.73944(7) 0.67408(4) 0.0467(16) Uani 0.537(5) 1 d G . P B 1
H6AA H 0.983426 0.657392 0.685042 0.056 Uiso 0.537(5) 1 calc R . P B 1
H6AB H 1.061067 0.815205 0.716344 0.056 Uiso 0.537(5) 1 calc R . P B 1
C8B C 0.83184(10) 0.72349(9) 0.80376(4) 0.033(2) Uani 0.463(5) 1 d G . P B 2
C11B C 0.79163(10) 0.60774(9) 0.82666(4) 0.066(3) Uani 0.463(5) 1 d G . P B 2
H11B H 0.762786 0.528192 0.774515 0.079 Uiso 0.463(5) 1 calc R . P B 2
C12B C 0.79034(12) 0.59949(11) 0.91650(4) 0.052(2) Uani 0.463(5) 1 d G . P B 2
H12B H 0.751088 0.514353 0.925568 0.062 Uiso 0.463(5) 1 calc R . P B 2
N2B N 0.84264(13) 0.70721(11) 0.99828(4) 0.0260(11) Uani 0.463(5) 1 d G . P B 2
C7B C 0.82151(8) 0.71912(7) 0.68909(4) 0.0478(17) Uani 0.463(5) 1 d G . P B 2
H7BA H 0.735436 0.643735 0.646291 0.057 Uiso 0.463(5) 1 calc R . P B 2
H7BB H 0.813249 0.801388 0.678471 0.057 Uiso 0.463(5) 1 calc R . P B 2
C9B C 0.85635(10) 0.82636(9) 0.88600(3) 0.0413(17) Uani 0.463(5) 1 d G . P B 2
H9B H 0.877817 0.912402 0.877761 0.050 Uiso 0.463(5) 1 calc R . P B 2
C10B C 0.85199(12) 0.81311(11) 0.97160(4) 0.0399(17) Uani 0.463(5) 1 d G . P B
2
H10B H 0.855900 0.887093 1.020584 0.048 Uiso 0.463(5) 1 calc R . P B 2
N1B N 0.91665(5) 0.71824(5) 0.35107(4) 0.034(3) Uani 0.463(5) 1 d G . P B 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
N1C Cd01 N2A 89.3 . 1_554
C10Aa N2Aa Cd01 116.9 . 1_556
N1C Cd01 N1A 91.8 . .
C12Bb N2Bb Cd01 127.4 . 1_556
C1Bb N1Bb Cd01 126.7 . .
C5Bb N1Bb Cd01 112.4 . .
C1Aa N1Aa Cd01 120.8 . .
N1C Cd01 O2D 83.7 . .
C11Aa N2Aa Cd01 119.2 . 1_556
C5Aa N1Aa Cd01 125.9 . .
C10Bb N2Bb Cd01 120.4 . 1_556
O1S1a C1S1a N1S1 133.3 . .
N2Aa Cd01 N1A 177.9 1_554 .
C5Aa N1Aa C1A 113.3 . .
N1C Cd01 N2B 89.1 . 1_554
N1C Cd01 N1B 93.0 . .
O1D Cd01 N2A 87.1 . 1_554
O1D Cd01 N1A 93.3 . .
O1D Cd01 N1C 136.5 . .
O1D Cd01 O2D 53.2 . .
O1D Cd01 N2B 91.7 . 1_554
C3Aa C2Aa C1A 122.5 . .
N1Aa C1Aa H1A 118.7 . .
C2Aa C1Aa H1A 118.7 . .
N1Aa C1Aa C2A 122.7 . .
C1Aa C2Aa H2A 118.8 . .
C3Aa C2Aa H2A 118.8 . .
C7Aa C6Aa C3A 111.3 . .
N1Aa C5Aa C4A 125.8 . .
C2Aa C3Aa C4A 113.4 . .
C5Aa C4Aa H4A 119.5 . .
C3Aa C4Aa H4A 119.5 . .
C3Aa C4Aa C5A 121.0 . .
N1Aa C5Aa H5A 117.1 . .
O1D Cd01 N1B 92.5 . .
O4D Cd01 N2A 89.3 1_655 1_554
O4D Cd01 N1A 88.7 1_655 .
C4Aa C5Aa H5A 117.1 . .
C9Aa C8Aa C7A 115.8 . .
C12Aa C8Aa C7A 123.4 . .
C8Aa C7Aa H7AA 108.3 . .
O4D Cd01 N1C 137.8 1_655 .
O4D Cd01 O1D 85.5 1_655 .
O4D Cd01 O2D 138.5 1_655 .
O4D Cd01 N2B 85.1 1_655 1_554
O4D Cd01 N1B 87.8 1_655 .
C1C N1C Cd01 122.8 . .
C1C N1C C5C 116.7 . .
C5C N1C Cd01 120.4 . .
N1C C1C H1C 118.4 . .
N1C C1C C2C 123.1 . .
C2C C1C H1C 118.4 . .
C1C C2C H2C 119.8 . .
C3C C2C C1C 120.3 . .
C3C C2C H2C 119.8 . .
C2C C3C C4C 116.3 . .
C2C C3C C6C 124.4 . .
C4C C3C C6C 119.3 . .
C3C C4C H4C 119.8 . .
C5C C4C C3C 120.4 . .
C5C C4C H4C 119.8 . .
N1C C5C C4C 123.1 . .
N1C C5C H5C 118.4 . .
C4C C5C H5C 118.4 . .
C3C C6C C6C 115.5 . 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 107.5 . .
C7D O1D Cd01 96.4 . .
C7D O2D Cd01 87.1 . .
C8D O4D Cd01 99.4 . 1_455
O5D N1D C5D 118.9 . .
O6D N1D O5D 123.2 . .
O6D N1D C5D 117.9 . .
C2D C1D C7D 121.5 . .
C6D C1D C2D 119.9 . .
C6D C1D C7D 118.6 . .
C1D C2D H2D 119.9 . .
C3D C2D C1D 120.3 . .
C3D C2D H2D 119.9 . .
C2D C3D C8D 121.1 . .
C4D C3D C2D 119.9 . .
C4D C3D C8D 119.0 . .
C3D C4D H4D 120.7 . .
C5D C4D C3D 118.7 . .
C5D C4D H4D 120.7 . .
C4D C5D N1D 118.9 . .
C6D C5D N1D 118.7 . .
C6D C5D C4D 122.4 . .
C1D C6D H6D 120.5 . .
C5D C6D C1D 118.9 . .
C5D C6D H6D 120.5 . .
O1D C7D C1D 117.3 . .
O2D C7D O1D 123.2 . .
O2D C7D C1D 119.5 . .
O3D C8D O4D 124.4 . .
O3D C8D C3D 119.3 . .
O4D C8D C3D 116.2 . .
C6Aa C7Aa H7AA 108.3 . .
C6Aa C7Aa H7AB 108.3 . .
C8Aa C7Aa H7AB 108.3 . .
H7AAa C7Aa H7AB 107.4 . .
C6Aa C7Aa C8A 116.0 . .
N2Aa C10Aa C9A 122.7 . .
C8Aa C9Aa H9A 121.7 . .
C10Aa C9Aa H9A 121.7 . .
C11Aa N2Aa C10A 117.6 . .
C8Aa C9Aa C10A 116.6 . .
N2Aa C10Aa H10A 118.7 . .
C9Aa C10Aa H10A 118.7 . .
C8Aa C12Aa C11A 118.6 . .
C12Aa C11Aa H11A 119.0 . .
N2Aa C11Aa H11A 119.0 . .
N2Aa C11Aa C12A 121.9 . .
C9Aa C8Aa C12A 120.4 . .
C11Aa C12Aa H12A 120.7 . .
C8Aa C12Aa H12A 120.7 . .
O1S1a C1S1a H1S1 113.3 . .
N1S1a C1S1a H1S1 113.3 . .
C1S1a N1S1a C2S1 117.6 . .
N1S1a C2S1a H2SA 109.5 . .
N1S1a C2S1a H2SB 109.5 . .
H2SAa C2S1a H2SB 109.5 . .
H2SBa C2S1a H2SC 109.5 . .
N1S1a C2S1a H2SC 109.5 . .
H2SAa C2S1a H2SC 109.5 . .
C1S1a N1S1a C3S1 124.0 . .
C2S1a N1S1a C3S1 118.3 . .
N1S1a C3S1a H3SA 109.5 . .
H3SAa C3S1a H3SB 109.5 . .
N1S1a C3S1a H3SB 109.5 . .
H3SBa C3S1a H3SC 109.5 . .
H3SAa C3S1a H3SC 109.5 . .
N1S1a C3S1a H3SC 109.5 . .
N1Bb Cd01 O2D 89.4 . .
N2Aa Cd01 O2D 92.6 1_554 .
N2Bb Cd01 O2D 99.1 1_554 .
N1Aa Cd01 O2D 89.3 . .
C2Bb C3Bb C6B 125.8 . .
C4Bb C3Bb C6B 117.2 . .
C7Bb C6Bb H6BA 109.1 . .
C3Bb C6Bb H6BA 109.1 . .
C3Bb C6Bb H6BB 109.1 . .
H6BAb C6Bb H6BB 107.8 . .
C7Bb C6Bb H6BB 109.1 . .
C3Bb C2Bb C1B 120.0 . .
N1Bb C1Bb H1B 118.0 . .
C2Bb C1Bb H1B 118.0 . .
N1Bb C1Bb C2B 124.0 . .
C3Bb C2Bb H2B 120.0 . .
C1Bb C2Bb H2B 120.0 . .
C2Bb C3Bb C4B 116.7 . .
N1Bb C5Bb C4B 118.3 . .
C5Bb C4Bb H4B 120.0 . .
C3Bb C4Bb H4B 120.0 . .
C1Bb N1Bb C5B 120.5 . .
C3Bb C4Bb C5B 120.0 . .
N1Bb C5Bb H5B 120.9 . .
C4Bb C5Bb H5B 120.9 . .
C4Aa C3Aa C6A 121.5 . .
C2Aa C3Aa C6A 124.8 . .
C3Aa C6Aa H6AA 109.4 . .
C7Aa C6Aa H6AA 109.4 . .
C7Aa C6Aa H6AB 109.4 . .
H6AAa C6Aa H6AB 108.0 . .
C3Aa C6Aa H6AB 109.4 . .
C10Bb C9Bb C8B 123.9 . .
C6Bb C7Bb C8B 112.7 . .
C12Bb C11Bb C8B 123.4 . .
C12Bb C11Bb H11B 118.3 . .
C8Bb C11Bb H11B 118.3 . .
C10Bb N2Bb C12B 110.4 . .
N2Bb C12Bb H12B 118.4 . .
C11Bb C12Bb H12B 118.4 . .
C11Bb C12Bb N2B 123.1 . .
N1Bb Cd01 N2B 171.4 . 1_554
C9Bb C10Bb N2B 125.5 . .
C9Bb C8Bb C7B 131.0 . .
C3Bb C6Bb C7B 112.6 . .
C11Bb C8Bb C7B 118.2 . .
C6Bb C7Bb H7BA 109.1 . .
C8Bb C7Bb H7BA 109.1 . .
C6Bb C7Bb H7BB 109.1 . .
C8Bb C7Bb H7BB 109.1 . .
H7BAb C7Bb H7BB 107.8 . .
C11Bb C8Bb C9B 110.1 . .
C8Bb C9Bb H9B 118.0 . .
C10Bb C9Bb H9B 118.0 . .
N2Bb C10Bb H10B 117.2 . .
C9Bb C10Bb H10B 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N2Aa Cd01 2.3543 1_556
N2Bb Cd01 2.4424 1_556
Cd01 N2A 2.3543 1_554
Cd01 N1A 2.3617 .
N1Aa C1A 1.3748 .
C1Aa H1A 0.9300 .
C1Aa C2A 1.3999 .
C2Aa H2A 0.9300 .
C2Aa C3A 1.3432 .
C3Aa C4A 1.3696 .
C4Aa H4A 0.9300 .
N1Aa C5A 1.2721 .
C4Aa C5A 1.4124 .
C5Aa H5A 0.9300 .
C7Aa H7AA 0.9700 .
C7Aa H7AB 0.9700 .
C7Aa C8A 1.4793 .
C8Aa C9A 1.4074 .
C9Aa H9A 0.9300 .
C9Aa C10A 1.4941 .
N2Aa C10A 1.3919 .
C10Aa H10A 0.9300 .
N2Aa C11A 1.3768 .
C11Aa H11A 0.9300 .
C8Aa C12A 1.4513 .
C11Aa C12A 1.4523 .
C12Aa H12A 0.9300 .
N1S1a C1S1 1.3639 .
O1S1a C1S1 1.1376 .
C1S1a H1S1 0.9300 .
N1S1a C2S1 1.4333 .
C2S1a H2SA 0.9600 .
C2S1a H2SB 0.9600 .
C2S1a H2SC 0.9600 .
N1S1a C3S1 1.4949 .
C3S1a H3SA 0.9600 .
C3S1a H3SB 0.9600 .
C3S1a H3SC 0.9600 .
Cd01 N1C 2.3500 .
Cd01 O1D 2.3387 .
Cd01 O2D 2.5429 .
Cd01 O4D 2.3050 1_655
C6Bb H6BA 0.9700 .
C6Bb H6BB 0.9700 .
C1Bb H1B 0.9300 .
C1Bb C2B 1.4115 .
C2Bb H2B 0.9300 .
C6Bb C3B 1.4842 .
C2Bb C3B 1.3472 .
C3Bb C4B 1.3672 .
C4Bb H4B 0.9300 .
C4Bb C5B 1.4181 .
C5Bb H5B 0.9300 .
C7Aa C6A 1.4564 .
C3Aa C6A 1.5188 .
C6Aa H6AA 0.9700 .
C6Aa H6AB 0.9700 .
C8Bb C11B 1.3207 .
C11Bb H11B 0.9300 .
C11Bb C12B 1.2737 .
C12Bb H12B 0.9300 .
Cd01 N2B 2.4423 1_554
C12Bb N2B 1.3352 .
C6Bb C7B 1.5212 .
C8Bb C7B 1.5693 .
C7Bb H7BA 0.9700 .
C7Bb H7BB 0.9700 .
C8Bb C9B 1.3495 .
C9Bb H9B 0.9300 .
N2Bb C10B 1.2676 .
C9Bb C10B 1.2358 .
C10Bb H10B 0.9300 .
Cd01 N1B 2.3697 .
C5Bb N1B 1.3803 .
C1Bb N1B 1.1911 .
N1C C1C 1.3316 .
N1C C5C 1.3392 .
C1C H1C 0.9300 .
C1C C2C 1.3876 .
C2C H2C 0.9300 .
C2C C3C 1.3815 .
C3C C4C 1.3822 .
C3C C6C 1.5103 .
C4C H4C 0.9300 .
C4C C5C 1.3819 .
C5C H5C 0.9300 .
C6C C6C 1.5224(18) 2_655
C6C H6CA 0.9700 .
C6C H6CB 0.9700 .
O1D C7D 1.2530 .
O2D C7D 1.2402 .
O3D C8D 1.2394 .
O4D Cd01 2.3050 1_455
O4D C8D 1.2581 .
O5D N1D 1.2152 .
O6D N1D 1.2135 .
N1D C5D 1.4720 .
C1D C2D 1.3949 .
C1D C6D 1.3874 .
C1D C7D 1.5060 .
C2D H2D 0.9300 .
C2D C3D 1.3945 .
C3D C4D 1.3903 .
C3D C8D 1.5135 .
C4D H4D 0.9300 .
C4D C5D 1.3841 .
C5D C6D 1.3785 .
C6D H6D 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
C5Aa N1Aa C1Aa C2Aa -5.8 . .
Cd01 N1Aa C1Aa C2Aa 176.6 . .
N1Aa C1Aa C2Aa C3Aa -5.2 . .
C1Aa C2Aa C3Aa C4Aa 11.7 . .
C1Aa C2Aa C3Aa C6Aa -173.4 . .
C2Aa C3Aa C4Aa C5Aa -8.3 . .
C6Aa C3Aa C4Aa C5Aa 176.6 . .
C1Aa N1Aa C5Aa C4Aa 9.5 . .
Cd01 N1Aa C5Aa C4Aa -173.0 . .
C3Aa C4Aa C5Aa N1Aa -2.6 . .
C6Aa C7Aa C8Aa C9Aa 109.9 . .
C6Aa C7Aa C8Aa C12Aa -63.8 . .
C12Aa C8Aa C9Aa C10Aa -2.5 . .
C7Aa C8Aa C9Aa C10Aa -176.4 . .
C11Aa N2Aa C10Aa C9Aa 16.6 . .
Cd01 N2Aa C10Aa C9Aa 168.6 1_556 .
C8Aa C9Aa C10Aa N2Aa -7.0 . .
C10Aa N2Aa C11Aa C12Aa -16.8 . .
Cd01 N2Aa C11Aa C12Aa -168.2 1_556 .
C9Aa C8Aa C12Aa C11Aa 2.2 . .
C7Aa C8Aa C12Aa C11Aa 175.6 . .
N2Aa C11Aa C12Aa C8Aa 7.8 . .
C2S1a N1S1a C1S1a O1S1a -1.0 . .
C3S1a N1S1a C1S1a O1S1a 175.8 . .
C5C N1C C1C C2C 0.6 . .
Cd01 N1C C1C C2C 177.0 . .
N1C C1C C2C C3C -0.6 . .
C1C C2C C3C C4C 0.5 . .
C1C C2C C3C C6C -178.4 . .
C2C C3C C4C C5C -0.5 . .
C6C C3C C4C C5C 178.5 . .
C1C N1C C5C C4C -0.6 . .
Cd01 N1C C5C C4C -177.0 . .
C3C C4C C5C N1C 0.5 . .
C2C C3C C6C C6C -4.52(7) . 2_655
C4C C3C C6C C6C 176.60(7) . 2_655
C6D C1D C2D C3D 0.7 . .
C7D C1D C2D C3D -178.5 . .
C1D C2D C3D C4D -0.9 . .
C1D C2D C3D C8D 178.2 . .
C2D C3D C4D C5D 0.3 . .
C8D C3D C4D C5D -178.8 . .
C3D C4D C5D C6D 0.4 . .
C3D C4D C5D N1D 179.1 . .
O6D N1D C5D C6D -4.0 . .
O5D N1D C5D C6D 175.3 . .
O6D N1D C5D C4D 177.3 . .
O5D N1D C5D C4D -3.4 . .
C4D C5D C6D C1D -0.6 . .
N1D C5D C6D C1D -179.3 . .
C2D C1D C6D C5D 0.0 . .
C7D C1D C6D C5D 179.2 . .
Cd01 O2D C7D O1D 2.9 . .
Cd01 O2D C7D C1D -176.9 . .
Cd01 O1D C7D O2D -3.2 . .
Cd01 O1D C7D C1D 176.7 . .
C6D C1D C7D O2D 170.8 . .
C2D C1D C7D O2D -10.1 . .
C6D C1D C7D O1D -9.1 . .
C2D C1D C7D O1D 170.1 . .
Cd01 O4D C8D O3D 2.6 1_455 .
Cd01 O4D C8D C3D -176.9 1_455 .
C4D C3D C8D O3D -173.8 . .
C2D C3D C8D O3D 7.1 . .
C4D C3D C8D O4D 5.8 . .
C2D C3D C8D O4D -173.3 . .
N1Bb C1Bb C2Bb C3Bb 5.6 . .
C1Bb C2Bb C3Bb C4Bb -6.2 . .
C1Bb C2Bb C3Bb C6Bb -178.4 . .
C7Bb C6Bb C3Bb C2Bb 108.7 . .
C7Bb C6Bb C3Bb C4Bb -63.5 . .
C2Bb C3Bb C4Bb C5Bb 0.8 . .
C6Bb C3Bb C4Bb C5Bb 173.7 . .
C3Bb C4Bb C5Bb N1Bb 5.5 . .
C8Aa C7Aa C6Aa C3Aa 168.9 . .
C2Aa C3Aa C6Aa C7Aa 93.4 . .
C4Aa C3Aa C6Aa C7Aa -92.1 . .
C9Bb C8Bb C11Bb C12Bb -6.0 . .
C7Bb C8Bb C11Bb C12Bb -177.2 . .
C8Bb C11Bb C12Bb N2Bb -6.8 . .
C11Bb C12Bb N2Bb C10Bb 19.4 . .
C11Bb C12Bb N2Bb Cd01 -176.1 . 1_556
C3Bb C6Bb C7Bb C8Bb -176.1 . .
C11Bb C8Bb C7Bb C6Bb -83.2 . .
C9Bb C8Bb C7Bb C6Bb 107.8 . .
C11Bb C8Bb C9Bb C10Bb 5.1 . .
C7Bb C8Bb C9Bb C10Bb 174.9 . .
C8Bb C9Bb C10Bb N2Bb 9.6 . .
C12Bb N2Bb C10Bb C9Bb -20.9 . .
Cd01 N2Bb C10Bb C9Bb 173.4 1_556 .
C2Bb C1Bb N1Bb C5Bb 1.1 . .
C2Bb C1Bb N1Bb Cd01 173.4 . .
C4Bb C5Bb N1Bb C1Bb -6.5 . .
C4Bb C5Bb N1Bb Cd01 -179.8 . .
