#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:37:58 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061022.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_7061022
loop_
_publ_author_name
'Asad, Muhammad'
'Wang, Shan'
'Wang, Qian-You'
'Li, Lin-Ke'
'Anwar, Muhammad Imran'
'Younas, Ayesha'
'Zang, Shuang-Quan'
_publ_section_title
;
 Aqueous media ultra-sensitive detection of antibiotics via highly stable
 luminescent 3D Cadmium-based MOF
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20887
_journal_page_last               20894
_journal_paper_doi               10.1039/D1NJ04413C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C84 H56 Cd2 N4 O8, 3(C3 H7 N O)'
_chemical_formula_sum            'C93 H77 Cd2 N7 O11'
_chemical_formula_weight         1693.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-05 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.140(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.4126(2)
_cell_length_b                   20.6834(4)
_cell_length_c                   16.4770(3)
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.2990
_cell_measurement_theta_min      3.4640
_cell_volume                     4763.00(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  72.00   0.50    1.10    --   53.30 -57.00-150.00  216
  2  ω     78.00 142.00   0.50    1.10    --   53.30  38.00 120.00  128
  3  ω     92.00 121.00   0.50    1.10    --   53.30  77.00  60.00   58
  4  ω     32.00  77.00   0.50    1.10    --   53.30  77.00  60.00   90
  5  ω      6.00 103.00   0.50    3.00    --   93.00 -30.00  90.00  194
  6  ω     70.00 164.00   0.50    3.00    --   93.00  15.00  60.00  188
  7  ω     66.00 112.00   0.50    3.00    --   93.00 -30.00 -60.00   92
  8  ω     95.00 121.00   0.50    3.00    --   93.00 -82.00 -30.00   52
  9  ω     37.00 125.00   0.50    3.00    --   93.00 -82.00 -90.00  176
 10  ω     66.00  92.00   0.50    3.00    --   93.00  82.00  30.00   52
 11  ω    132.00 158.00   0.50    3.00    --   93.00  82.00  30.00   52
 12  ω      7.00  33.00   0.50    3.00    --   93.00 -82.00 -30.00   52
 13  ω    122.00 177.00   0.50    3.00    --   93.00  61.00  60.00  110
 14  ω      7.00 117.00   0.50    3.00    --   93.00 -61.00 -90.00  220
 15  ω     14.00  39.00   0.50    3.00    --   93.00 -30.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0978918000
_diffrn_orient_matrix_UB_12      -0.0140279000
_diffrn_orient_matrix_UB_13      0.0600894000
_diffrn_orient_matrix_UB_21      -0.0470791000
_diffrn_orient_matrix_UB_22      -0.0003826000
_diffrn_orient_matrix_UB_23      0.0744566000
_diffrn_orient_matrix_UB_31      -0.0184844000
_diffrn_orient_matrix_UB_32      -0.0731929000
_diffrn_orient_matrix_UB_33      -0.0117726000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31299
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.775
_diffrn_reflns_theta_min         3.162
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.131
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9196
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0574
_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)+(0.0638P)²+18.3872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6995
_reflns_number_total             9196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04413c2.cif
_cod_data_source_block           hy
_cod_depositor_comments          'Adding full bibliography for 7061022.cif.'
_cod_database_code               7061022
_shelx_shelxl_version_number     2016/4
_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   0.924
_shelx_estimated_absorpt_t_min   0.889
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C46
 1.15 with sigma of 0.02
 N4-C47 = N4-C46
 1.4 with sigma of 0.02
 N4-C48
 1.4 with sigma of 0.02
 C47-C48
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C46 \\sim C47 \\sim C48 \\sim N4 \\sim O6: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(N3)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(N4)
\\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C46(0.5) H46(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48(0.5)
 H48A(0.5) H48B(0.5) H48C(0.5) N4(0.5) O6(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C26(H26), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C46(H46)
5.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.507
_oxdiff_exptl_absorpt_empirical_full_min 0.493
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
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
C1 C 0.2542(3) 0.8271(2) 0.3014(3) 0.0303(11) Uani 1 1 d . . . . .
C2 C 0.3605(3) 0.8350(3) 0.3233(3) 0.0301(11) Uani 1 1 d . . . . .
C3 C 0.9563(4) 0.8439(3) 0.7150(3) 0.0377(12) Uani 1 1 d . . . . .
C4 C 0.7914(4) 0.8441(3) 0.5812(3) 0.0358(12) Uani 1 1 d . . . . .
C5 C 0.7045(4) 0.8438(3) 0.5097(3) 0.0342(11) Uani 1 1 d . . . . .
C6 C 0.0534(3) 0.8172(3) 0.2609(3) 0.0380(13) Uani 1 1 d . . . . .
C7 C 0.6272(4) -0.0210(3) 0.3172(4) 0.0414(13) Uani 1 1 d . . . . .
H7 H 0.663299 -0.047150 0.290657 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5165(4) -0.0093(3) 0.3940(4) 0.0425(14) Uani 1 1 d . . . . .
H8 H 0.474158 -0.027772 0.421890 0.051 Uiso 1 1 calc R . . . .
C9 C 0.5228(4) 0.0566(3) 0.3935(4) 0.0418(14) Uani 1 1 d . . . . .
H9 H 0.485739 0.081594 0.420349 0.050 Uiso 1 1 calc R . . . .
C10 C 0.5855(4) 0.0863(3) 0.3521(3) 0.0383(12) Uani 1 1 d . . . . .
C11 C 0.8665(4) 0.8578(3) 0.7283(3) 0.0458(15) Uani 1 1 d . . . . .
H11 H 0.860916 0.867380 0.782061 0.055 Uiso 1 1 calc R . . . .
C12 C 0.7849(4) 0.8575(3) 0.6621(3) 0.0423(14) Uani 1 1 d . . . . .
H12 H 0.725471 0.866388 0.672268 0.051 Uiso 1 1 calc R . . . .
C13 C 0.5679(6) 0.2710(3) 0.3820(4) 0.0551(18) Uani 1 1 d . . . . .
C14 C 0.9624(4) 0.8306(3) 0.6336(4) 0.0502(17) Uani 1 1 d . . . . .
H14 H 1.021585 0.821410 0.623181 0.060 Uiso 1 1 calc R . . . .
C15 C 0.2015(4) 0.8326(4) 0.2199(4) 0.0541(18) Uani 1 1 d . . . . .
H15 H 0.232879 0.839160 0.177518 0.065 Uiso 1 1 calc R . . . .
C16 C 0.6379(5) 0.0453(3) 0.3135(4) 0.0444(14) Uani 1 1 d . . . . .
H16 H 0.680477 0.062554 0.284971 0.053 Uiso 1 1 calc R . . . .
C17 C 0.1069(4) 0.8093(4) 0.3422(4) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.075842 0.800199 0.384124 0.074 Uiso 1 1 calc R . . . .
C18 C 0.8807(4) 0.8308(3) 0.5678(3) 0.0477(16) Uani 1 1 d . . . . .
H18 H 0.886188 0.821950 0.513792 0.057 Uiso 1 1 calc R . . . .
C19 C 0.5960(5) 0.1562(3) 0.3465(4) 0.0481(15) Uani 1 1 d . . . . .
H19 H 0.630493 0.171378 0.309488 0.058 Uiso 1 1 calc R . . . .
C20 C 0.4823(6) 0.3071(3) 0.3640(4) 0.0558(18) Uani 1 1 d . . . . .
C21 C 0.2062(4) 0.8146(4) 0.3628(4) 0.0577(19) Uani 1 1 d . . . . .
H21 H 0.240368 0.809710 0.418167 0.069 Uiso 1 1 calc R . . . .
C22 C 0.4855(6) 0.3762(4) 0.3559(4) 0.062(2) Uani 1 1 d . . . . .
C23 C 0.5611(5) 0.1999(3) 0.3893(4) 0.0525(16) Uani 1 1 d . . . . .
H23 H 0.528933 0.184455 0.427851 0.063 Uiso 1 1 calc R . . . .
C24 C 0.1026(4) 0.8287(4) 0.2000(4) 0.058(2) Uani 1 1 d . . . . .
H24 H 0.068672 0.833807 0.144683 0.070 Uiso 1 1 calc R . . . .
C25 C 0.5742(7) 0.4081(4) 0.3669(5) 0.068(2) Uani 1 1 d . . . . .
C26 C 0.4971(6) 0.6994(3) 0.4179(4) 0.0590(18) Uani 1 1 d . . . . .
H26 H 0.460728 0.725049 0.444671 0.071 Uiso 1 1 calc R . . . .
C27 C 0.6563(6) 0.3024(3) 0.3925(4) 0.0624(19) Uani 1 1 d . . . . .
C28 C 0.6588(7) 0.3714(4) 0.3838(5) 0.072(2) Uani 1 1 d . . . . .
C29 C 0.3921(6) 0.2758(4) 0.3520(5) 0.067(2) Uani 1 1 d . . . . .
H29 H 0.389750 0.231188 0.357831 0.081 Uiso 1 1 calc R . . . .
C30 C 0.5451(7) 0.5930(3) 0.3870(5) 0.073(2) Uani 1 1 d . . . . .
C31 C 0.6006(7) 0.6899(4) 0.3337(6) 0.079(3) Uani 1 1 d . . . . .
H31 H 0.637298 0.709168 0.301165 0.095 Uiso 1 1 calc R . . . .
C32 C 0.3952(7) 0.4089(4) 0.3334(5) 0.078(3) Uani 1 1 d . . . . .
H32 H 0.394716 0.453481 0.326248 0.094 Uiso 1 1 calc R . . . .
C33 C 0.7461(7) 0.2685(4) 0.4140(5) 0.071(2) Uani 1 1 d . . . . .
H33 H 0.746107 0.223965 0.421585 0.085 Uiso 1 1 calc R . . . .
C34 C 0.6002(7) 0.6238(3) 0.3384(6) 0.082(3) Uani 1 1 d . U . . .
H34 H 0.635940 0.599432 0.309647 0.098 Uiso 1 1 calc R . . . .
C35 C 0.4924(7) 0.6330(3) 0.4262(5) 0.070(2) Uani 1 1 d . . . . .
H35 H 0.453843 0.615210 0.458150 0.084 Uiso 1 1 calc R . . . .
C36 C 0.5400(8) 0.5220(4) 0.3954(5) 0.087(3) Uani 1 1 d . . . . .
H36 H 0.503790 0.506408 0.430730 0.105 Uiso 1 1 calc R . . . .
C37 C 0.5813(7) 0.4793(4) 0.3579(5) 0.080(2) Uani 1 1 d . . . . .
H37 H 0.618141 0.494455 0.322765 0.096 Uiso 1 1 calc R . . . .
C38 C 0.3115(8) 0.3778(4) 0.3222(7) 0.092(3) Uani 1 1 d . . . . .
H38 H 0.254456 0.400970 0.307776 0.110 Uiso 1 1 calc R . . . .
C39 C 0.3095(7) 0.3101(5) 0.3322(6) 0.086(3) Uani 1 1 d . . . . .
H39 H 0.251182 0.288841 0.325146 0.103 Uiso 1 1 calc R . . . .
C40 C 0.8296(7) 0.2995(4) 0.4235(7) 0.094(3) Uani 1 1 d . . . . .
H40 H 0.886132 0.275751 0.436629 0.113 Uiso 1 1 calc R . . . .
C41 C 0.8342(8) 0.3669(5) 0.4141(9) 0.114(4) Uani 1 1 d . . . . .
H41 H 0.892918 0.387475 0.420475 0.137 Uiso 1 1 calc R . . . .
C42 C 0.7531(8) 0.4010(4) 0.3958(7) 0.101(3) Uani 1 1 d . . . . .
H42 H 0.756926 0.445587 0.390536 0.121 Uiso 1 1 calc R . . . .
Cd1 Cd 0.55773(2) 0.84008(2) 0.36875(2) 0.02611(12) Uani 1 1 d . . . . .
N1 N 0.5674(3) -0.0495(2) 0.3569(3) 0.0342(10) Uani 1 1 d . . . . .
N2 N 0.5510(4) 0.7285(2) 0.3737(3) 0.0459(12) Uani 1 1 d . . . . .
O1 O 0.4039(2) 0.83427(18) 0.2648(2) 0.0319(8) Uani 1 1 d . . . . .
O2 O 0.4045(2) 0.8417(2) 0.3981(2) 0.0394(9) Uani 1 1 d . . . . .
O3 O 0.6238(2) 0.85535(19) 0.5221(2) 0.0379(9) Uani 1 1 d . . . . .
O4 O 0.7168(3) 0.8319(2) 0.4376(2) 0.0476(11) Uani 1 1 d . . . . .
C43 C 0.2379(11) 0.9700(7) 0.4540(10) 0.164(6) Uani 1 1 d . U . . .
H43A H 0.256373 1.009477 0.484392 0.246 Uiso 1 1 calc GR . . . .
H43B H 0.247622 0.974142 0.398679 0.246 Uiso 1 1 calc GR . . . .
H43C H 0.275928 0.934996 0.482580 0.246 Uiso 1 1 calc GR . . . .
C44 C 0.1054(12) 0.9162(8) 0.5052(10) 0.149(5) Uani 1 1 d . U . . .
H44 H 0.039502 0.910753 0.495308 0.178 Uiso 1 1 calc R . . . .
C45 C 0.0658(11) 0.9811(7) 0.3751(9) 0.168(6) Uani 1 1 d . U . . .
H45A H 0.069625 1.027325 0.372542 0.252 Uiso 1 1 calc GR . . . .
H45B H 0.003043 0.968772 0.379769 0.252 Uiso 1 1 calc GR . . . .
H45C H 0.077784 0.962623 0.325217 0.252 Uiso 1 1 calc GR . . . .
N3 N 0.1377(9) 0.9572(5) 0.4487(6) 0.120(3) Uani 1 1 d . U . . .
O5 O 0.1511(7) 0.8890(5) 0.5616(5) 0.130(3) Uani 1 1 d . U . . .
C46 C 0.1932(14) 0.5494(10) 0.2692(14) 0.100(4) Uani 0.5 1 d D U P . .
H46 H 0.141230 0.523433 0.244720 0.120 Uiso 0.5 1 calc R . P . .
C47 C 0.2374(15) 0.6404(12) 0.3529(17) 0.133(6) Uani 0.5 1 d D U P . .
H47A H 0.299435 0.621533 0.374263 0.200 Uiso 0.5 1 calc GR . P . .
H47B H 0.216871 0.661018 0.397743 0.200 Uiso 0.5 1 calc GR . P . .
H47C H 0.240640 0.671771 0.310825 0.200 Uiso 0.5 1 calc GR . P . .
C48 C 0.0749(13) 0.6029(13) 0.3248(17) 0.137(6) Uani 0.5 1 d D U P . .
H48A H 0.039185 0.624023 0.275092 0.206 Uiso 0.5 1 calc GR . P . .
H48B H 0.072942 0.628601 0.372856 0.206 Uiso 0.5 1 calc GR . P . .
H48C H 0.047341 0.561213 0.329636 0.206 Uiso 0.5 1 calc GR . P . .
N4 N 0.1759(13) 0.5947(9) 0.3200(12) 0.109(4) Uani 0.5 1 d D U P . .
O6 O 0.2588(9) 0.5381(5) 0.2520(9) 0.090(3) Uani 0.5 1 d D 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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C15 C1 C2 121.0(5) . . ?
C15 C1 C21 118.3(5) . . ?
C21 C1 C2 120.7(5) . . ?
C1 C2 Cd1 175.7(4) . . ?
O1 C2 C1 118.8(4) . . ?
O1 C2 Cd1 62.7(2) . . ?
O2 C2 C1 119.6(4) . . ?
O2 C2 Cd1 59.1(2) . . ?
O2 C2 O1 121.6(4) . . ?
C11 C3 C3 121.4(6) . 2_756 ?
C14 C3 C3 120.4(6) . 2_756 ?
C14 C3 C11 118.2(5) . . ?
C12 C4 C5 121.1(5) . . ?
C18 C4 C5 120.3(5) . . ?
C18 C4 C12 118.5(5) . . ?
C4 C5 Cd1 174.1(4) . . ?
O3 C5 C4 120.2(5) . . ?
O3 C5 Cd1 65.6(3) . . ?
O3 C5 O4 122.6(4) . . ?
O4 C5 C4 117.2(5) . . ?
O4 C5 Cd1 56.9(2) . . ?
C17 C6 C6 122.1(6) . 2 ?
C17 C6 C24 117.3(5) . . ?
C24 C6 C6 120.5(6) . 2 ?
C16 C7 H7 118.3 . . ?
N1 C7 H7 118.3 . . ?
N1 C7 C16 123.3(5) . . ?
C9 C8 H8 117.8 . . ?
N1 C8 H8 117.8 . . ?
N1 C8 C9 124.4(5) . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C19 123.7(5) . . ?
C16 C10 C9 116.4(5) . . ?
C16 C10 C19 120.0(5) . . ?
C3 C11 H11 119.6 . . ?
C3 C11 C12 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C4 C12 C11 120.7(5) . . ?
C4 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C20 C13 C23 118.1(7) . . ?
C27 C13 C20 120.2(6) . . ?
C27 C13 C23 121.7(7) . . ?
C3 C14 H14 119.7 . . ?
C3 C14 C18 120.6(5) . . ?
C18 C14 H14 119.7 . . ?
C1 C15 H15 119.4 . . ?
C1 C15 C24 121.1(5) . . ?
C24 C15 H15 119.4 . . ?
C7 C16 C10 120.4(5) . . ?
C7 C16 H16 119.8 . . ?
C10 C16 H16 119.8 . . ?
C6 C17 H17 119.2 . . ?
C6 C17 C21 121.7(5) . . ?
C21 C17 H17 119.2 . . ?
C4 C18 C14 121.1(5) . . ?
C4 C18 H18 119.4 . . ?
C14 C18 H18 119.4 . . ?
C10 C19 H19 117.1 . . ?
C23 C19 C10 125.9(6) . . ?
C23 C19 H19 117.1 . . ?
C13 C20 C22 120.0(7) . . ?
C13 C20 C29 120.8(6) . . ?
C29 C20 C22 119.1(7) . . ?
C1 C21 C17 120.3(5) . . ?
C1 C21 H21 119.9 . . ?
C17 C21 H21 119.9 . . ?
C25 C22 C20 120.1(7) . . ?
C25 C22 C32 123.4(7) . . ?
C32 C22 C20 116.5(8) . . ?
C13 C23 H23 116.7 . . ?
C19 C23 C13 126.5(6) . . ?
C19 C23 H23 116.7 . . ?
C6 C24 C15 121.3(5) . . ?
C6 C24 H24 119.3 . . ?
C15 C24 H24 119.3 . . ?
C22 C25 C37 122.2(8) . . ?
C28 C25 C22 119.2(7) . . ?
C28 C25 C37 118.5(8) . . ?
C35 C26 H26 118.2 . . ?
N2 C26 H26 118.2 . . ?
N2 C26 C35 123.6(7) . . ?
C13 C27 C28 119.4(7) . . ?
C13 C27 C33 122.8(7) . . ?
C33 C27 C28 117.8(8) . . ?
C25 C28 C27 121.0(8) . . ?
C25 C28 C42 122.4(7) . . ?
C27 C28 C42 116.6(8) . . ?
C20 C29 H29 119.5 . . ?
C39 C29 C20 121.1(8) . . ?
C39 C29 H29 119.5 . . ?
C34 C30 C36 123.4(8) . . ?
C35 C30 C34 116.3(6) . . ?
C35 C30 C36 120.3(7) . . ?
C34 C31 H31 118.2 . . ?
N2 C31 H31 118.2 . . ?
N2 C31 C34 123.7(8) . . ?
C22 C32 H32 118.6 . . ?
C38 C32 C22 122.7(8) . . ?
C38 C32 H32 118.6 . . ?
C27 C33 H33 119.1 . . ?
C40 C33 C27 121.7(8) . . ?
C40 C33 H33 119.1 . . ?
C30 C34 H34 120.2 . . ?
C31 C34 C30 119.7(8) . . ?
C31 C34 H34 120.2 . . ?
C26 C35 C30 120.1(7) . . ?
C26 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C30 C36 H36 116.9 . . ?
C37 C36 C30 126.2(9) . . ?
C37 C36 H36 116.9 . . ?
C25 C37 H37 117.5 . . ?
C36 C37 C25 125.0(8) . . ?
C36 C37 H37 117.5 . . ?
C32 C38 H38 119.9 . . ?
C32 C38 C39 120.2(9) . . ?
C39 C38 H38 119.9 . . ?
C29 C39 C38 120.3(9) . . ?
C29 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C33 C40 H40 119.1 . . ?
C33 C40 C41 121.8(9) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.1(10) . . ?
C42 C41 H41 120.5 . . ?
C28 C42 H42 118.5 . . ?
C41 C42 C28 123.0(8) . . ?
C41 C42 H42 118.5 . . ?
C5 Cd1 C2 139.80(15) . . ?
N1 Cd1 C2 95.46(15) 1_565 . ?
N1 Cd1 C5 89.62(16) 1_565 . ?
N1 Cd1 N2 176.73(17) 1_565 . ?
N1 Cd1 O1 86.56(13) 1_565 2_655 ?
N1 Cd1 O1 93.04(14) 1_565 . ?
N1 Cd1 O2 94.71(14) 1_565 . ?
N1 Cd1 O3 86.78(14) 1_565 . ?
N1 Cd1 O4 92.35(16) 1_565 . ?
N2 Cd1 C2 85.51(17) . . ?
N2 Cd1 C5 91.65(17) . . ?
N2 Cd1 O1 86.38(15) . . ?
N2 Cd1 O1 90.19(15) . 2_655 ?
N2 Cd1 O2 87.57(17) . . ?
N2 Cd1 O3 95.73(15) . . ?
O1 Cd1 C2 101.65(13) 2_655 . ?
O1 Cd1 C2 27.42(13) . . ?
O1 Cd1 C5 118.47(14) 2_655 . ?
O1 Cd1 C5 167.17(13) . . ?
O1 Cd1 O1 74.25(12) 2_655 . ?
O1 Cd1 O3 145.01(11) 2_655 . ?
O1 Cd1 O3 140.43(11) . . ?
O2 Cd1 C2 26.84(13) . . ?
O2 Cd1 C5 113.06(14) . . ?
O2 Cd1 O1 54.22(11) . . ?
O2 Cd1 O1 128.46(11) . 2_655 ?
O2 Cd1 O3 86.32(11) . . ?
O3 Cd1 C2 113.16(13) . . ?
O3 Cd1 C5 27.21(13) . . ?
O4 Cd1 C2 165.20(14) . . ?
O4 Cd1 C5 27.50(14) . . ?
O4 Cd1 N2 87.40(17) . . ?
O4 Cd1 O1 91.33(12) . 2_655 ?
O4 Cd1 O1 164.25(12) . . ?
O4 Cd1 O2 139.89(12) . . ?
O4 Cd1 O3 54.70(12) . . ?
C7 N1 C8 115.9(5) . . ?
C7 N1 Cd1 122.5(4) . 1_545 ?
C8 N1 Cd1 121.4(4) . 1_545 ?
C26 N2 C31 116.7(6) . . ?
C26 N2 Cd1 120.4(4) . . ?
C31 N2 Cd1 122.9(5) . . ?
C2 O1 Cd1 89.9(3) . . ?
C2 O1 Cd1 164.0(3) . 2_655 ?
Cd1 O1 Cd1 105.46(12) 2_655 . ?
C2 O2 Cd1 94.1(3) . . ?
C5 O3 Cd1 87.2(3) . . ?
C5 O4 Cd1 95.6(3) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C43 H43A 109.5 . . ?
N3 C43 H43B 109.5 . . ?
N3 C43 H43C 109.5 . . ?
N3 C44 H44 116.3 . . ?
O5 C44 H44 116.3 . . ?
O5 C44 N3 127.5(16) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
C43 N3 C45 118.6(12) . . ?
C44 N3 C43 123.5(13) . . ?
C44 N3 C45 117.4(13) . . ?
N4 C46 H46 115.3 . . ?
O6 C46 H46 115.3 . . ?
O6 C46 N4 129(2) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C48 H48A 109.5 . . ?
N4 C48 H48B 109.5 . . ?
N4 C48 H48C 109.5 . . ?
C46 N4 C48 117.0(19) . . ?
C47 N4 C46 124(2) . . ?
C47 N4 C48 117.8(16) . . ?
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
C1 C2 1.494(6) . ?
C1 C15 1.376(7) . ?
C1 C21 1.384(8) . ?
C2 Cd1 2.759(5) . ?
C2 O1 1.270(6) . ?
C2 O2 1.249(6) . ?
C3 C3 1.486(9) 2_756 ?
C3 C11 1.395(8) . ?
C3 C14 1.392(8) . ?
C4 C5 1.496(7) . ?
C4 C12 1.386(7) . ?
C4 C18 1.386(8) . ?
C5 Cd1 2.734(5) . ?
C5 O3 1.251(6) . ?
C5 O4 1.268(6) . ?
C6 C6 1.491(10) 2 ?
C6 C17 1.383(8) . ?
C6 C24 1.383(8) . ?
C7 H7 0.9300 . ?
C7 C16 1.383(8) . ?
C7 N1 1.340(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(8) . ?
C8 N1 1.350(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.399(8) . ?
C10 C16 1.388(8) . ?
C10 C19 1.461(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(7) . ?
C12 H12 0.9300 . ?
C13 C20 1.409(10) . ?
C13 C23 1.481(9) . ?
C13 C27 1.403(11) . ?
C14 H14 0.9300 . ?
C14 C18 1.393(7) . ?
C15 H15 0.9300 . ?
C15 C24 1.385(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.392(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C23 1.318(9) . ?
C20 C22 1.438(9) . ?
C20 C29 1.422(11) . ?
C21 H21 0.9300 . ?
C22 C25 1.411(11) . ?
C22 C32 1.432(12) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C28 1.405(12) . ?
C25 C37 1.485(11) . ?
C26 H26 0.9300 . ?
C26 C35 1.383(10) . ?
C26 N2 1.331(8) . ?
C27 C28 1.437(10) . ?
C27 C33 1.437(11) . ?
C28 C42 1.460(13) . ?
C29 H29 0.9300 . ?
C29 C39 1.355(12) . ?
C30 C34 1.410(11) . ?
C30 C35 1.385(11) . ?
C30 C36 1.478(10) . ?
C31 H31 0.9300 . ?
C31 C34 1.368(11) . ?
C31 N2 1.347(9) . ?
C32 H32 0.9300 . ?
C32 C38 1.340(13) . ?
C33 H33 0.9300 . ?
C33 C40 1.339(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C37 1.304(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C39 1.412(12) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.407(13) . ?
C41 H41 0.9300 . ?
C41 C42 1.334(14) . ?
C42 H42 0.9300 . ?
Cd1 N1 2.300(5) 1_565 ?
Cd1 N2 2.312(5) . ?
Cd1 O1 2.451(3) . ?
Cd1 O1 2.399(3) 2_655 ?
Cd1 O2 2.373(4) . ?
Cd1 O3 2.493(3) . ?
Cd1 O4 2.302(4) . ?
N1 Cd1 2.300(5) 1_545 ?
O1 Cd1 2.399(3) 2_655 ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 N3 1.448(16) . ?
C44 H44 0.9300 . ?
C44 N3 1.420(17) . ?
C44 O5 1.147(16) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C45 N3 1.474(15) . ?
C46 H46 0.9300 . ?
C46 N4 1.321(16) . ?
C46 O6 1.076(15) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C47 N4 1.318(16) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48 N4 1.486(16) . ?
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
C1 C2 O1 Cd1 -175.4(4) . . . . ?
C1 C2 O1 Cd1 20.2(16) . . . 2_655 ?
C1 C2 O2 Cd1 175.2(4) . . . . ?
C1 C15 C24 C6 -1.9(12) . . . . ?
C2 C1 C15 C24 -176.7(6) . . . . ?
C2 C1 C21 C17 178.1(7) . . . . ?
C3 C3 C11 C12 -179.9(5) 2_756 . . . ?
C3 C3 C14 C18 -179.7(5) 2_756 . . . ?
C3 C11 C12 C4 -0.8(10) . . . . ?
C3 C14 C18 C4 -0.2(11) . . . . ?
C4 C5 O3 Cd1 -179.9(5) . . . . ?
C4 C5 O4 Cd1 179.8(5) . . . . ?
C5 C4 C12 C11 -179.8(6) . . . . ?
C5 C4 C18 C14 -179.7(6) . . . . ?
C6 C6 C17 C21 -174.7(6) 2 . . . ?
C6 C6 C24 C15 176.1(6) 2 . . . ?
C6 C17 C21 C1 -1.0(13) . . . . ?
C8 C9 C10 C16 0.2(9) . . . . ?
C8 C9 C10 C19 178.7(6) . . . . ?
C9 C8 N1 C7 -0.3(8) . . . . ?
C9 C8 N1 Cd1 176.2(5) . . . 1_545 ?
C9 C10 C16 C7 -0.2(9) . . . . ?
C9 C10 C19 C23 11.4(11) . . . . ?
C10 C19 C23 C13 -177.5(7) . . . . ?
C11 C3 C14 C18 -0.4(10) . . . . ?
C12 C4 C5 O3 -0.5(9) . . . . ?
C12 C4 C5 O4 179.1(6) . . . . ?
C12 C4 C18 C14 0.3(10) . . . . ?
C13 C20 C22 C25 -0.7(10) . . . . ?
C13 C20 C22 C32 177.0(6) . . . . ?
C13 C20 C29 C39 -178.0(7) . . . . ?
C13 C27 C28 C25 1.4(11) . . . . ?
C13 C27 C28 C42 179.7(8) . . . . ?
C13 C27 C33 C40 179.8(8) . . . . ?
C14 C3 C11 C12 0.9(10) . . . . ?
C15 C1 C2 O1 -13.5(8) . . . . ?
C15 C1 C2 O2 166.8(6) . . . . ?
C15 C1 C21 C17 -1.4(11) . . . . ?
C16 C7 N1 C8 0.3(8) . . . . ?
C16 C7 N1 Cd1 -176.2(5) . . . 1_545 ?
C16 C10 C19 C23 -170.1(7) . . . . ?
C17 C6 C24 C15 -0.6(11) . . . . ?
C18 C4 C5 O3 179.5(6) . . . . ?
C18 C4 C5 O4 -0.9(9) . . . . ?
C18 C4 C12 C11 0.2(10) . . . . ?
C19 C10 C16 C7 -178.8(6) . . . . ?
C20 C13 C23 C19 124.2(8) . . . . ?
C20 C13 C27 C28 -0.6(10) . . . . ?
C20 C13 C27 C33 177.6(7) . . . . ?
C20 C22 C25 C28 1.5(11) . . . . ?
C20 C22 C25 C37 179.0(7) . . . . ?
C20 C22 C32 C38 1.6(12) . . . . ?
C20 C29 C39 C38 0.7(13) . . . . ?
C21 C1 C2 O1 167.0(6) . . . . ?
C21 C1 C2 O2 -12.8(8) . . . . ?
C21 C1 C15 C24 2.8(11) . . . . ?
C22 C20 C29 C39 0.8(11) . . . . ?
C22 C25 C28 C27 -1.9(11) . . . . ?
C22 C25 C28 C42 179.9(8) . . . . ?
C22 C25 C37 C36 51.3(14) . . . . ?
C22 C32 C38 C39 -0.2(14) . . . . ?
C23 C13 C20 C22 -179.6(6) . . . . ?
C23 C13 C20 C29 -0.9(9) . . . . ?
C23 C13 C27 C28 179.3(6) . . . . ?
C23 C13 C27 C33 -2.5(10) . . . . ?
C24 C6 C17 C21 2.0(12) . . . . ?
C25 C22 C32 C38 179.2(8) . . . . ?
C25 C28 C42 C41 178.2(11) . . . . ?
C27 C13 C20 C22 0.3(10) . . . . ?
C27 C13 C20 C29 179.1(6) . . . . ?
C27 C13 C23 C19 -55.7(10) . . . . ?
C27 C28 C42 C41 -0.1(16) . . . . ?
C27 C33 C40 C41 1.0(16) . . . . ?
C28 C25 C37 C36 -131.2(11) . . . . ?
C28 C27 C33 C40 -2.0(12) . . . . ?
C29 C20 C22 C25 -179.5(7) . . . . ?
C29 C20 C22 C32 -1.8(10) . . . . ?
C30 C36 C37 C25 -179.5(9) . . . . ?
C32 C22 C25 C28 -176.0(7) . . . . ?
C32 C22 C25 C37 1.5(12) . . . . ?
C32 C38 C39 C29 -0.9(15) . . . . ?
C33 C27 C28 C25 -176.8(7) . . . . ?
C33 C27 C28 C42 1.5(11) . . . . ?
C33 C40 C41 C42 0.5(19) . . . . ?
C34 C30 C35 C26 -1.3(13) . . . . ?
C34 C30 C36 C37 -2.6(17) . . . . ?
C34 C31 N2 C26 -1.8(13) . . . . ?
C34 C31 N2 Cd1 177.6(7) . . . . ?
C35 C26 N2 C31 1.9(11) . . . . ?
C35 C26 N2 Cd1 -177.5(6) . . . . ?
C35 C30 C34 C31 1.4(14) . . . . ?
C35 C30 C36 C37 175.7(10) . . . . ?
C36 C30 C34 C31 179.7(9) . . . . ?
C36 C30 C35 C26 -179.7(8) . . . . ?
C37 C25 C28 C27 -179.4(7) . . . . ?
C37 C25 C28 C42 2.3(12) . . . . ?
C40 C41 C42 C28 -0.9(19) . . . . ?
Cd1 C2 O1 Cd1 -164.4(13) . . . 2_655 ?
N1 C7 C16 C10 0.0(10) . . . . ?
N1 C8 C9 C10 0.1(10) . . . . ?
N2 C26 C35 C30 -0.3(13) . . . . ?
N2 C31 C34 C30 0.2(15) . . . . ?
O1 C2 O2 Cd1 -4.5(5) . . . . ?
O2 C2 O1 Cd1 4.3(5) . . . . ?
O2 C2 O1 Cd1 -160.1(9) . . . 2_655 ?
O3 C5 O4 Cd1 -0.5(6) . . . . ?
O4 C5 O3 Cd1 0.5(6) . . . . ?
O5 C44 N3 C43 1(3) . . . . ?
O5 C44 N3 C45 173.2(16) . . . . ?
O6 C46 N4 C47 8(4) . . . . ?
O6 C46 N4 C48 174(2) . . . . ?
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 0.000 0.500 -0.650 855.1 236.1 ?
2 0.162 0.028 0.656 34.6 0.0 ?
3 0.162 0.972 0.156 34.6 0.0 ?
4 0.838 -0.028 0.344 34.6 0.0 ?
5 0.838 0.028 0.844 34.6 0.0 ?
