#------------------------------------------------------------------------------
#$Date: 2024-01-06 10:43:04 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062701.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_7062701
loop_
_publ_author_name
'Manna, Priyanka'
'Hasija, Avantika'
'Chopra, Deepak'
'Mahata, Partha'
_publ_section_title
;
 Selective dye sorption and metal ion sensing behaviours of a new Cd-based
 MOF
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19846
_journal_page_last               19855
_journal_paper_doi               10.1039/D3NJ03179A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C28 H21 Cd N5 O4'
_chemical_formula_sum            'C28 H21 Cd N5 O4'
_chemical_formula_weight         603.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-02-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_audit_update_record
;
2021-02-19 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0905(10)
_cell_length_b                   18.1837(9)
_cell_length_c                   28.8807(13)
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.24
_cell_volume                     7924.9(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.890
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0875
_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)+(0.0548P)²+139.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3056
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03179a2.cif
_cod_data_source_block           m123
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'NUMERICAL' was
changed to 'numerical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7062701.cif.
;
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_database_code               7062701
_shelx_shelxl_version_number     2018/3
_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   0.906
_shelx_estimated_absorpt_t_min   0.784
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.006 and sigma
for terminal atoms of 0.016 within 2A
3. Others
 Fixed Sof: C16A(0.5) H16A(0.5) C15A(0.5) H15A(0.5) C15B(0.5) H15B(0.5)
 C16B(0.5) H16B(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16A(H16A), C15A(H15A), C15B(H15B), C16B(H16B), C20(H20), C21(H21),
 C10(H10), C11(H11), C12(H12), C13(H13), C1A(H1A), C2A(H2A), C1B(H1B), C2B(H2B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, 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
Cd1 Cd 0.500000 0.76942(4) 0.55542(2) 0.0460(3) Uani 1 2 d S T P . .
O1 O 0.6027(4) 0.8574(3) 0.53184(18) 0.0533(13) Uani 1 1 d . U . . .
O2 O 0.6621(5) 0.7589(3) 0.5616(2) 0.0687(16) Uani 1 1 d . U . . .
N4 N 0.500000 0.4553(4) 0.7153(3) 0.0473(18) Uani 1 2 d S TU P . .
H4 H 0.500000 0.494512 0.733236 0.057 Uiso 1 2 calc R U P . .
N5 N 0.500000 0.3370(4) 0.6919(2) 0.0444(17) Uani 1 2 d S TU P . .
C6 C 0.500000 0.3848(5) 0.7291(3) 0.0424(18) Uani 1 2 d S TU P . .
C7 C 0.500000 0.4541(5) 0.6669(3) 0.0446(17) Uani 1 2 d S TU P . .
C8 C 0.500000 0.3809(5) 0.6538(3) 0.0453(17) Uani 1 2 d S TU P . .
C14 C 0.500000 0.5228(5) 0.6414(3) 0.0470(18) Uani 1 2 d S TU P . .
C16A C 0.5600(12) 0.6086(8) 0.5891(5) 0.049(2) Uani 0.5 1 d . U P . .
H16A H 0.608963 0.620084 0.569722 0.059 Uiso 0.5 1 calc R U P . .
C15A C 0.5618(12) 0.5410(8) 0.6132(5) 0.049(2) Uani 0.5 1 d . U P . .
H15A H 0.609986 0.508315 0.608401 0.059 Uiso 0.5 1 calc R U P . .
C15B C 0.5788(13) 0.5708(8) 0.6437(5) 0.051(2) Uani 0.5 1 d . U P . .
H15B H 0.629523 0.558139 0.661494 0.062 Uiso 0.5 1 calc R U P . .
C16B C 0.5746(13) 0.6344(8) 0.6186(5) 0.051(2) Uani 0.5 1 d . U P . .
H16B H 0.623557 0.667180 0.619474 0.061 Uiso 0.5 1 calc R U P . .
N2 N 0.500000 0.6532(4) 0.5914(3) 0.0470(18) Uani 1 2 d S TU P . .
C17 C 0.6711(7) 0.8209(4) 0.5440(3) 0.0608(16) Uani 1 1 d . U . . .
C18 C 0.7627(8) 0.8500(5) 0.5354(4) 0.076(2) Uani 1 1 d . U . . .
H18A H 0.793015 0.817156 0.513120 0.091 Uiso 1 1 calc R U . . .
H18B H 0.796383 0.848363 0.564806 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7655(8) 0.9288(5) 0.5165(4) 0.083(2) Uani 1 1 d . U . . .
C20 C 0.7605(9) 0.9398(5) 0.4711(4) 0.092(2) Uani 1 1 d . U . . .
H20 H 0.755516 0.899337 0.450498 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7626(9) 1.0119(6) 0.4542(4) 0.099(3) Uani 1 1 d . U . . .
H21 H 0.761960 1.019869 0.421666 0.119 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.3491(5) 0.6066(3) 0.0527(19) Uani 1 2 d S TU P . .
C10 C 0.500000 0.3884(6) 0.5684(3) 0.058(2) Uani 1 2 d S TU P . .
H10 H 0.500000 0.440524 0.570163 0.069 Uiso 1 2 calc R U P . .
C11 C 0.500000 0.2760(6) 0.6007(4) 0.071(2) Uani 1 2 d S TU P . .
H11 H 0.500000 0.244067 0.626740 0.086 Uiso 1 2 calc R U P . .
C12 C 0.500000 0.3540(6) 0.5254(3) 0.060(2) Uani 1 2 d S TU P . .
H12 H 0.500000 0.384782 0.498813 0.072 Uiso 1 2 calc R U P . .
C13 C 0.500000 0.2470(6) 0.5554(4) 0.075(2) Uani 1 2 d S TU P . .
H13 H 0.500000 0.194947 0.552244 0.089 Uiso 1 2 calc R U P . .
N3 N 0.500000 0.2849(4) 0.5186(3) 0.059(2) Uani 1 2 d S TU P . .
N1 N 0.500000 0.8160(4) 0.6310(3) 0.0408(17) Uani 1 2 d S TU P . .
C3 C 0.500000 0.8610(5) 0.7238(3) 0.0386(19) Uani 1 2 d S TU P . .
C1A C 0.5343(9) 0.8801(7) 0.6439(4) 0.041(2) Uani 0.5 1 d . U P . .
H1A H 0.560310 0.910173 0.620673 0.050 Uiso 0.5 1 calc R U P . .
C2A C 0.5347(10) 0.9057(7) 0.6887(4) 0.041(2) Uani 0.5 1 d . U P . .
H2A H 0.558044 0.952922 0.695700 0.049 Uiso 0.5 1 calc R U P . .
C1B C 0.5368(10) 0.7747(7) 0.6656(4) 0.043(2) Uani 0.5 1 d . U P . .
H1B H 0.564670 0.729551 0.657590 0.052 Uiso 0.5 1 calc R U P . .
C2B C 0.5353(9) 0.7952(7) 0.7111(4) 0.041(2) Uani 0.5 1 d . U P . .
H2B H 0.559147 0.763396 0.734029 0.050 Uiso 0.5 1 calc R U P . .
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
_geom_angle_publ_flag
O1 Cd1 O1 83.4(3) 12_655 . ?
O1 Cd1 O2 137.44(19) . 12_655 ?
O1 Cd1 O2 137.44(19) 12_655 . ?
O1 Cd1 O2 54.09(19) 12_655 12_655 ?
O1 Cd1 O2 54.09(19) . . ?
O1 Cd1 N2 138.19(15) 12_655 . ?
O1 Cd1 N2 138.19(15) . . ?
O1 Cd1 N3 91.3(2) . 9_666 ?
O1 Cd1 N3 91.3(2) 12_655 9_666 ?
O1 Cd1 N1 91.4(2) . . ?
O1 Cd1 N1 91.37(19) 12_655 . ?
O2 Cd1 O2 167.7(3) 12_655 . ?
N2 Cd1 O2 84.13(13) . 12_655 ?
N2 Cd1 O2 84.13(13) . . ?
N3 Cd1 O2 91.92(15) 9_666 12_655 ?
N3 Cd1 O2 91.92(15) 9_666 . ?
N3 Cd1 N2 91.4(3) 9_666 . ?
N1 Cd1 O2 87.72(15) . . ?
N1 Cd1 O2 87.72(15) . 12_655 ?
N1 Cd1 N2 85.0(3) . . ?
N1 Cd1 N3 176.4(3) . 9_666 ?
C17 O1 Cd1 95.7(5) . . ?
C17 O2 Cd1 90.4(6) . . ?
C6 N4 H4 126.9 . . ?
C6 N4 C7 106.2(8) . . ?
C7 N4 H4 126.9 . . ?
C8 N5 C6 105.0(7) . . ?
N4 C6 N5 111.8(8) . . ?
N4 C6 C3 124.7(8) . 10_557 ?
N5 C6 C3 123.4(8) . 10_557 ?
N4 C7 C14 119.6(9) . . ?
C8 C7 N4 106.8(8) . . ?
C8 C7 C14 133.6(8) . . ?
N5 C8 C7 110.1(8) . . ?
N5 C8 C9 121.0(8) . . ?
C7 C8 C9 128.8(8) . . ?
C7 C14 C15B 119.1(7) . 12_655 ?
C7 C14 C15B 119.1(7) . . ?
C15A C14 C7 123.1(9) . . ?
C15A C14 C7 123.1(9) 12_655 . ?
C15A C14 C15A 93.3(16) 12_655 . ?
C15A C14 C15B 117.4(11) 12_655 . ?
C15A C14 C15B 117.4(11) . 12_655 ?
C15B C14 C15B 107.3(14) . 12_655 ?
C15A C16A H16A 117.8 . . ?
N2 C16A H16A 117.8 . . ?
N2 C16A C15A 124.5(16) . . ?
C14 C15A C16A 121.6(15) . . ?
C14 C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C14 C15B H15B 122.0 . . ?
C16B C15B C14 116.1(15) . . ?
C16B C15B H15B 122.0 . . ?
C15B C16B H16B 118.8 . . ?
C15B C16B N2 122.4(16) . . ?
N2 C16B H16B 118.8 . . ?
C16A N2 Cd1 125.0(8) . . ?
C16A N2 Cd1 125.0(8) 12_655 . ?
C16A N2 C16A 96.1(16) 12_655 . ?
C16A N2 C16B 117.5(11) . 12_655 ?
C16A N2 C16B 117.5(11) 12_655 . ?
C16B N2 Cd1 117.5(7) 12_655 . ?
C16B N2 Cd1 117.5(7) . . ?
C16B N2 C16B 105.5(14) . 12_655 ?
O1 C17 C18 121.0(7) . . ?
O2 C17 O1 119.8(9) . . ?
O2 C17 C18 119.1(9) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.4(9) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C20 C19 C18 119.4(10) . . ?
C20 C19 C21 119.2(10) . 4_576 ?
C21 C19 C18 120.9(10) 4_576 . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(11) . . ?
C21 C20 H20 120.5 . . ?
C19 C21 C20 121.4(11) 4_576 . ?
C19 C21 H21 119.3 4_576 . ?
C20 C21 H21 119.3 . . ?
C10 C9 C8 124.1(9) . . ?
C10 C9 C11 115.6(9) . . ?
C11 C9 C8 120.3(9) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C12 120.4(10) . . ?
C12 C10 H10 119.8 . . ?
C9 C11 H11 120.4 . . ?
C9 C11 C13 119.3(10) . . ?
C13 C11 H11 120.4 . . ?
C10 C12 H12 117.2 . . ?
N3 C12 C10 125.6(10) . . ?
N3 C12 H12 117.2 . . ?
C11 C13 H13 117.5 . . ?
N3 C13 C11 125.0(11) . . ?
N3 C13 H13 117.5 . . ?
C12 N3 Cd1 123.7(7) . 9_666 ?
C13 N3 Cd1 122.2(7) . 9_666 ?
C13 N3 C12 114.1(9) . . ?
C1A N1 Cd1 125.4(7) . . ?
C1A N1 Cd1 125.4(7) 12_655 . ?
C1A N1 C1B 115.8(9) 12_655 . ?
C1A N1 C1B 96.8(9) 12_655 12_655 ?
C1A N1 C1B 115.8(10) . 12_655 ?
C1A N1 C1B 96.8(9) . . ?
C1B N1 Cd1 118.8(7) . . ?
C1B N1 Cd1 118.8(7) 12_655 . ?
C2A C3 C6 121.0(9) . 10_567 ?
C2A C3 C6 121.0(8) 12_655 10_567 ?
C2B C3 C6 121.5(9) . 10_567 ?
C2B C3 C6 121.5(9) 12_655 10_567 ?
C2B C3 C2A 99.8(9) 12_655 12_655 ?
C2B C3 C2A 117.6(10) . 12_655 ?
C2B C3 C2A 99.8(9) . . ?
C2B C3 C2A 117.6(10) 12_655 . ?
N1 C1A H1A 117.9 . . ?
N1 C1A C2A 102.2(10) . 12_655 ?
N1 C1A C2A 124.2(12) . . ?
C2A C1A H1A 117.9 . . ?
C2A C1A H1A 128.6 12_655 . ?
C3 C2A H2A 120.6 . . ?
C1A C2A C3 118.9(11) . . ?
C1A C2A H2A 120.6 . . ?
N1 C1B H1B 118.5 . . ?
N1 C1B C2B 100.3(10) . 12_655 ?
C2B C1B N1 123.0(12) . . ?
C2B C1B H1B 118.5 . . ?
C2B C1B H1B 130.0 12_655 . ?
C3 C2B C1B 120.4(12) . . ?
C3 C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.330(5) 12_655 ?
Cd1 O1 2.330(5) . ?
Cd1 O2 2.460(7) 12_655 ?
Cd1 O2 2.460(7) . ?
Cd1 N2 2.356(8) . ?
Cd1 N3 2.354(8) 9_666 ?
Cd1 N1 2.341(7) . ?
O1 C17 1.276(11) . ?
O2 C17 1.246(9) . ?
N4 H4 0.8800 . ?
N4 C6 1.343(12) . ?
N4 C7 1.398(12) . ?
N5 C6 1.380(12) . ?
N5 C8 1.359(11) . ?
C6 C3 1.429(12) 10_557 ?
C7 C8 1.384(13) . ?
C7 C14 1.450(13) . ?
C8 C9 1.482(12) . ?
C14 C15A 1.282(17) 12_655 ?
C14 C15A 1.282(17) . ?
C14 C15B 1.477(18) . ?
C14 C15B 1.477(18) 12_655 ?
C16A H16A 0.9500 . ?
C16A C15A 1.413(19) . ?
C16A N2 1.217(17) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.366(19) . ?
C16B H16B 0.9500 . ?
C16B N2 1.414(18) . ?
C17 C18 1.502(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.533(12) . ?
C19 C20 1.327(15) . ?
C19 C21 1.373(14) 4_576 ?
C20 H20 0.9500 . ?
C20 C21 1.400(14) . ?
C21 H21 0.9500 . ?
C9 C10 1.315(13) . ?
C9 C11 1.340(15) . ?
C10 H10 0.9500 . ?
C10 C12 1.390(13) . ?
C11 H11 0.9500 . ?
C11 C13 1.411(16) . ?
C12 H12 0.9500 . ?
C12 N3 1.272(13) . ?
C13 H13 0.9500 . ?
C13 N3 1.268(14) . ?
N1 C1A 1.328(14) . ?
N1 C1A 1.328(14) 12_655 ?
N1 C1B 1.368(15) 12_655 ?
N1 C1B 1.368(15) . ?
C3 C2A 1.400(15) 12_655 ?
C3 C2A 1.400(15) . ?
C3 C2B 1.360(15) 12_655 ?
C3 C2B 1.360(15) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(16) . ?
C2A H2A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.367(17) . ?
C2B H2B 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C17 O2 0.5(9) . . . . ?
Cd1 O1 C17 C18 177.6(8) . . . . ?
Cd1 O2 C17 O1 -0.4(8) . . . . ?
Cd1 O2 C17 C18 -177.7(8) . . . . ?
Cd1 N1 C1A C2A 147.8(6) . . . 12_655 ?
Cd1 N1 C1A C2A -178.9(10) . . . . ?
Cd1 N1 C1B C2B -176.1(11) . . . . ?
Cd1 N1 C1B C2B -143.5(6) . . . 12_655 ?
O1 C17 C18 C19 6.6(14) . . . . ?
O2 C17 C18 C19 -176.3(9) . . . . ?
N4 C7 C8 N5 0.000(4) . . . . ?
N4 C7 C8 C9 180.000(4) . . . . ?
N4 C7 C14 C15A -119.8(11) . . . 12_655 ?
N4 C7 C14 C15A 119.8(11) . . . . ?
N4 C7 C14 C15B 67.2(9) . . . . ?
N4 C7 C14 C15B -67.2(9) . . . 12_655 ?
N5 C8 C9 C10 180.000(4) . . . . ?
N5 C8 C9 C11 0.000(5) . . . . ?
C6 N4 C7 C8 0.000(3) . . . . ?
C6 N4 C7 C14 180.000(4) . . . . ?
C6 N5 C8 C7 0.000(3) . . . . ?
C6 N5 C8 C9 180.000(3) . . . . ?
C6 C3 C2A C1A 179.1(10) 10_567 . . . ?
C6 C3 C2B C1B -178.1(10) 10_567 . . . ?
C7 N4 C6 N5 0.000(3) . . . . ?
C7 N4 C6 C3 180.000(4) . . . 10_557 ?
C7 C8 C9 C10 0.000(5) . . . . ?
C7 C8 C9 C11 180.000(4) . . . . ?
C7 C14 C15A C16A -179.6(12) . . . . ?
C7 C14 C15B C16B 179.6(12) . . . . ?
C8 N5 C6 N4 0.000(3) . . . . ?
C8 N5 C6 C3 180.000(4) . . . 10_557 ?
C8 C7 C14 C15A 60.2(11) . . . 12_655 ?
C8 C7 C14 C15A -60.2(11) . . . . ?
C8 C7 C14 C15B 112.8(9) . . . 12_655 ?
C8 C7 C14 C15B -112.8(9) . . . . ?
C8 C9 C10 C12 180.000(4) . . . . ?
C8 C9 C11 C13 180.000(4) . . . . ?
C14 C7 C8 N5 180.000(4) . . . . ?
C14 C7 C8 C9 0.000(6) . . . . ?
C14 C15B C16B N2 -1(2) . . . . ?
C15A C14 C15A C16A 47(2) 12_655 . . . ?
C15A C14 C15B C16B 70.6(16) . . . . ?
C15A C14 C15B C16B 6(2) 12_655 . . . ?
C15A C16A N2 Cd1 175.8(11) . . . . ?
C15A C16A N2 C16A -43(2) . . . 12_655 ?
C15A C16A N2 C16B -3(2) . . . 12_655 ?
C15A C16A N2 C16B 80.9(18) . . . . ?
C15B C14 C15A C16A 7(2) 12_655 . . . ?
C15B C14 C15A C16A -80.0(17) . . . . ?
C15B C14 C15B C16B -41(2) 12_655 . . . ?
C15B C16B N2 Cd1 175.2(12) . . . . ?
C15B C16B N2 C16A -4(2) . . . 12_655 ?
C15B C16B N2 C16A -71.8(17) . . . . ?
C15B C16B N2 C16B 42(2) . . . 12_655 ?
N2 C16A C15A C14 -3(2) . . . . ?
C17 C18 C19 C20 -87.2(14) . . . . ?
C17 C18 C19 C21 85.1(15) . . . 4_576 ?
C18 C19 C20 C21 179.7(11) . . . . ?
C19 C20 C21 C19 -3.1(19) . . . 4_576 ?
C21 C19 C20 C21 7.3(18) 4_576 . . . ?
C9 C10 C12 N3 0.000(4) . . . . ?
C9 C11 C13 N3 0.000(5) . . . . ?
C10 C9 C11 C13 0.000(4) . . . . ?
C10 C12 N3 Cd1 180.000(3) . . . 9_666 ?
C10 C12 N3 C13 0.000(4) . . . . ?
C11 C9 C10 C12 0.000(4) . . . . ?
C11 C13 N3 Cd1 180.000(3) . . . 9_666 ?
C11 C13 N3 C12 0.000(4) . . . . ?
N1 C1A C2A C3 3(2) . . . . ?
N1 C1B C2B C3 -3(2) . . . . ?
C1A N1 C1A C2A 73.6(14) 12_655 . . . ?
C1A N1 C1A C2A 40.3(9) 12_655 . . 12_655 ?
C1A N1 C1B C2B 79.5(10) . . . 12_655 ?
C1A N1 C1B C2B 46.9(15) . . . . ?
C1A N1 C1B C2B 3.0(17) 12_655 . . . ?
C1A N1 C1B C2B 35.7(12) 12_655 . . 12_655 ?
C2A C3 C2A C1A -76.9(13) 12_655 . . . ?
C2A C3 C2B C1B 0.4(17) 12_655 . . . ?
C2A C3 C2B C1B -42.3(15) . . . . ?
C2A C1A C2A C3 64.6(11) 12_655 . . . ?
C1B N1 C1A C2A -46.1(15) . . . . ?
C1B N1 C1A C2A -33.2(12) 12_655 . . 12_655 ?
C1B N1 C1A C2A 0.1(18) 12_655 . . . ?
C1B N1 C1A C2A -79.4(10) . . . 12_655 ?
C1B N1 C1B C2B -39.3(9) 12_655 . . 12_655 ?
C1B N1 C1B C2B -71.9(14) 12_655 . . . ?
C2B C3 C2A C1A -2.4(17) 12_655 . . . ?
C2B C3 C2A C1A 43.0(14) . . . . ?
C2B C3 C2B C1B 76.7(13) 12_655 . . . ?
C2B C1B C2B C3 -63.6(11) 12_655 . . . ?
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
_smtbx_masks_void_content
1 -0.097 -0.576 -0.894 3462.5 721.2 ?
2 0.000 0.000 0.500 0.3 0.0 ?
3 0.000 0.500 0.000 0.3 0.0 ?
4 0.500 0.000 0.000 0.3 0.0 ?
5 0.500 0.500 0.500 0.3 0.0 ?
