#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:48:59 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/82/7048237.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_7048237
loop_
_publ_author_name
'Kaur, Harpreet'
'Kumar, Rakesh'
'Kumar, Ajay'
'Krishnan, Venkata'
'Koner, Rik Rani'
_publ_section_title
;
 Trifunctional metal-organic platform for environmental remediation:
 structural features with peripheral hydroxyl groups facilitate
 adsorption, degradation and reduction processes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              915
_journal_page_last               927
_journal_paper_doi               10.1039/c8dt04180f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C43 H30 Cd N4 O6'
_chemical_formula_sum            'C43 H30 Cd N4 O6'
_chemical_formula_weight         811.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.141(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6269(3)
_cell_length_b                   16.8816(4)
_cell_length_c                   19.4131(5)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.8830
_cell_measurement_theta_min      2.6310
_cell_volume                     4267.50(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  62.00   1.00    1.00    --   25.57 -57.00   0.00  112
  2  ω      1.00  99.00   1.00    4.50    --   66.78 -94.00 -90.00   98
  3  ω     62.00 112.00   1.00   25.00    --  108.00-104.00-150.00   50
  4  ω     74.00 121.00   1.00   25.00    --  108.00 -21.00-120.00   47
  5  ω    127.00 177.00   1.00   25.00    --  108.00 -21.00-120.00   50
  6  ω    104.00 178.00   1.00   25.00    --  108.00  32.00 -30.00   74
  7  ω    118.00 169.00   1.00   25.00    --  108.00  43.00  60.00   51
  8  ω    146.00 178.00   1.00   25.00    --  108.00 104.00 150.00   32
  9  ω    100.00 137.00   1.00    4.50    --   66.78 111.00 -30.00   37
 10  ω     97.00 136.00   1.00    4.50    --   66.78 178.00-120.00   39
 11  ω     63.00 131.00   1.00    4.50    --   66.78  61.00  60.00   68
 12  ω     66.00  92.00   1.00   25.00    --  108.00  43.00  60.00   26
 13  ω     43.00  91.00   1.00   25.00    --  108.00  32.00 -30.00   48
 14  ω     26.00  53.00   1.00   25.00    --  108.00 -21.00-120.00   27
 15  ω     38.00 143.00   1.00   25.00    --  108.00 -65.00-180.00  105
 16  ω     52.00  89.00   1.00   25.00    --  108.00-104.00-180.00   37
 17  ω     30.00  61.00   1.00   25.00    --  108.00-104.00-150.00   31
 18  ω     23.00  50.00   1.00   25.00    --  108.00-104.00-180.00   27
 19  ω    -13.00 106.00   1.00    4.50    --   66.78 -45.00 -90.00  119
 20  ω    103.00 146.00   1.00   25.00    --  108.00 -54.00  30.00   43
 21  ω     31.00  87.00   1.00   25.00    --  108.00 -54.00  30.00   56
 22  ω    -49.00  57.00   1.00    1.00    --   25.57 -57.00  90.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0506937000
_diffrn_orient_matrix_UB_12      0.0264252000
_diffrn_orient_matrix_UB_13      -0.0784019000
_diffrn_orient_matrix_UB_21      0.1054185000
_diffrn_orient_matrix_UB_22      -0.0021634000
_diffrn_orient_matrix_UB_23      -0.0142256000
_diffrn_orient_matrix_UB_31      -0.0179511000
_diffrn_orient_matrix_UB_32      -0.0872870000
_diffrn_orient_matrix_UB_33      -0.0233919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15192
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0541P)²+0.4932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6552
_reflns_number_total             7484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04180f2.cif
_cod_data_source_block           cd_112_rt_cu
_cod_depositor_comments          'Adding full bibliography for 7048237.cif.'
_cod_original_cell_volume        4267.52(19)
_cod_database_code               7048237
_chemical_oxdiff_formula         'C172 H120 Cd4 N16 O24'
_reflns_odcompleteness_completeness 98.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C16(H16), C9(H9), C44(H44), C48(H48), C45(H45), C4(H4), C21(H21),
 C35(H35), C53(H53), C41(H41), C54(H54), C51(H51), C32(H32), C42(H42), C18(H18),
  C36(H36), C7(H7), C50(H50), C5(H5), C20(H20), C33(H33), C19(H19), C6(H6),
 C39(H39), C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O30(H30), O26(H26)
;
_olex2_date_sample_data_collection 2017-12-20
_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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.775
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, 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_calc_flag
_atom_site_refinement_flags_posn
Cd1 Cd 0.260720(10) 0.329494(10) 0.337215(9) 0.05100(8) Uani 1 d .
O30 O 0.93072(15) 0.31922(13) 0.73362(11) 0.0660(5) Uani 1 d .
H30 H 0.9847 0.3060 0.7632 0.099 Uiso 1 calc GR
O25 O 0.38908(14) 0.35849(13) 0.44231(10) 0.0652(5) Uani 1 d .
O24 O 0.30001(13) 0.25483(13) 0.45698(11) 0.0654(5) Uani 1 d .
O26 O 0.56550(14) 0.38624(12) 0.52235(11) 0.0668(5) Uani 1 d .
H26 H 0.5152 0.3896 0.4867 0.100 Uiso 1 calc GR
O29 O 1.10949(15) 0.26062(14) 0.78213(11) 0.0719(5) Uani 1 d .
O28 O 1.16991(17) 0.18068(15) 0.71534(13) 0.0795(6) Uani 1 d .
N31 N 0.13062(15) 0.39766(14) 0.36763(13) 0.0608(5) Uani 1 d .
N43 N 0.67650(16) -0.05371(14) 0.20767(12) 0.0582(5) Uani 1 d .
N49 N 0.37957(18) 0.23770(14) 0.31543(13) 0.0627(5) Uani 1 d .
C13 C 0.64810(18) 0.29249(16) 0.60999(13) 0.0540(5) Uani 1 d .
C46 C 0.57218(18) 0.06768(15) 0.25491(14) 0.0550(5) Uani 1 d .
C2 C 0.83676(18) 0.29715(15) 0.61164(13) 0.0536(5) Uani 1 d .
C11 C 0.92571(18) 0.28720(15) 0.66850(13) 0.0540(5) Uani 1 d .
C23 C 0.37788(18) 0.29640(17) 0.47682(13) 0.0550(5) Uani 1 d .
C52 C 0.51005(19) 0.12880(15) 0.27812(14) 0.0562(5) Uani 1 d .
C3 C 0.83427(19) 0.26667(16) 0.54255(13) 0.0575(6) Uani 1 d .
C22 C 0.64254(19) 0.22240(17) 0.64940(13) 0.0562(5) Uani 1 d .
C17 C 0.5515(2) 0.17612(16) 0.63043(14) 0.0583(6) Uani 1 d .
C47 C 0.5495(2) 0.04809(17) 0.18249(15) 0.0618(6) Uani 1 d .
H47 H 0.4983 0.0753 0.1483 0.074 Uiso 1 calc R
N37 N -0.3018(2) 0.5910(2) 0.4241(2) 0.0880(8) Uani 1 d .
C15 C 0.46876(17) 0.27174(15) 0.53872(12) 0.0511(5) Uani 1 d .
C16 C 0.46624(19) 0.20219(17) 0.57420(14) 0.0579(6) Uani 1 d .
H16 H 0.4070 0.1714 0.5610 0.069 Uiso 1 calc R
C40 C -0.12949(19) 0.51345(16) 0.40393(15) 0.0591(6) Uani 1 d .
C34 C -0.03897(18) 0.47322(15) 0.39163(14) 0.0558(5) Uani 1 d .
C9 C 1.0068(2) 0.21304(18) 0.59368(16) 0.0646(6) Uani 1 d .
H9 H 1.0625 0.1845 0.5885 0.077 Uiso 1 calc R
C10 C 1.01026(18) 0.24298(15) 0.65961(14) 0.0566(6) Uani 1 d .
C44 C 0.7006(2) -0.03340(18) 0.27720(15) 0.0630(6) Uani 1 d .
H44 H 0.7529 -0.0610 0.3101 0.076 Uiso 1 calc R
C48 C 0.6025(2) -0.01147(18) 0.16157(15) 0.0622(6) Uani 1 d .
H48 H 0.5863 -0.0233 0.1127 0.075 Uiso 1 calc R
C14 C 0.5610(2) 0.31763(15) 0.55725(14) 0.0538(5) Uani 1 d .
C12 C 0.74609(19) 0.34039(16) 0.62446(15) 0.0578(6) Uani 1 d .
H12A H 0.7654 0.3582 0.6742 0.069 Uiso 1 calc R
H12B H 0.7320 0.3871 0.5941 0.069 Uiso 1 calc R
C27 C 1.10238(19) 0.22788(17) 0.72297(15) 0.0622(6) Uani 1 d .
C45 C 0.6516(2) 0.02680(18) 0.30255(15) 0.0646(6) Uani 1 d .
H45 H 0.6719 0.0397 0.3513 0.078 Uiso 1 calc R
C8 C 0.9201(2) 0.22461(18) 0.53308(15) 0.0638(6) Uani 1 d .
C4 C 0.7485(2) 0.2769(2) 0.48019(15) 0.0675(7) Uani 1 d .
H4 H 0.6910 0.3040 0.4841 0.081 Uiso 1 calc R
C21 C 0.7246(2) 0.1971(2) 0.70957(15) 0.0696(7) Uani 1 d .
H21 H 0.7849 0.2265 0.7235 0.083 Uiso 1 calc R
C35 C -0.0037(3) 0.4014(2) 0.4223(2) 0.0789(9) Uani 1 d .
H35 H -0.0363 0.3763 0.4521 0.095 Uiso 1 calc R
C53 C 0.4685(3) 0.1917(2) 0.2352(2) 0.0799(9) Uani 1 d .
H53 H 0.4834 0.1991 0.1918 0.096 Uiso 1 calc R
C41 C -0.1958(2) 0.4765(2) 0.43404(19) 0.0736(8) Uani 1 d .
H41 H -0.1849 0.4239 0.4485 0.088 Uiso 1 calc R
C54 C 0.4052(3) 0.2441(2) 0.25524(19) 0.0802(9) Uani 1 d .
H54 H 0.3789 0.2864 0.2248 0.096 Uiso 1 calc R
C51 C 0.4875(3) 0.1230(2) 0.34285(18) 0.0836(10) Uani 1 d .
H51 H 0.5165 0.0830 0.3754 0.100 Uiso 1 calc R
C32 C 0.0975(3) 0.4676(2) 0.3380(2) 0.0804(9) Uani 1 d .
H32 H 0.1327 0.4915 0.3090 0.096 Uiso 1 calc R
C42 C -0.2796(3) 0.5172(2) 0.4431(2) 0.0850(9) Uani 1 d .
H42 H -0.3229 0.4903 0.4642 0.102 Uiso 1 calc R
C18 C 0.5463(3) 0.1068(2) 0.67001(19) 0.0793(8) Uani 1 d .
H18 H 0.4874 0.0758 0.6567 0.095 Uiso 1 calc R
C36 C 0.0807(3) 0.3665(2) 0.4085(2) 0.0780(9) Uani 1 d .
H36 H 0.1029 0.3178 0.4298 0.094 Uiso 1 calc R
C7 C 0.9168(3) 0.1949(3) 0.46447(19) 0.0842(9) Uani 1 d .
H7 H 0.9727 0.1669 0.4590 0.101 Uiso 1 calc R
C50 C 0.4214(4) 0.1771(2) 0.3586(2) 0.0849(10) Uani 1 d .
H50 H 0.4050 0.1713 0.4016 0.102 Uiso 1 calc R
C5 C 0.7492(3) 0.2474(2) 0.41453(16) 0.0837(10) Uani 1 d .
H5 H 0.6920 0.2549 0.3747 0.100 Uiso 1 calc R
C20 C 0.7164(3) 0.1309(2) 0.74685(19) 0.0865(10) Uani 1 d .
H20 H 0.7711 0.1156 0.7860 0.104 Uiso 1 calc R
C33 C 0.0139(3) 0.5062(2) 0.3481(2) 0.0793(9) Uani 1 d .
H33 H -0.0070 0.5545 0.3255 0.095 Uiso 1 calc R
C19 C 0.6264(3) 0.0847(2) 0.7273(2) 0.0931(11) Uani 1 d .
H19 H 0.6216 0.0394 0.7534 0.112 Uiso 1 calc R
C6 C 0.8335(3) 0.2065(3) 0.40627(18) 0.0896(10) Uani 1 d .
H6 H 0.8330 0.1873 0.3613 0.107 Uiso 1 calc R
C39 C -0.1510(3) 0.5919(2) 0.3856(3) 0.1039(14) Uani 1 d .
H39 H -0.1082 0.6208 0.3654 0.125 Uiso 1 calc R
C38 C -0.2362(4) 0.6277(3) 0.3973(4) 0.1166(17) Uani 1 d .
H38 H -0.2477 0.6810 0.3854 0.140 Uiso 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 3 0.0837
-4 -4 12 0.0695
8 4 -4 0.1205
-7 -5 8 0.0990
7 -5 -8 0.0756
1 10 4 0.0860
1 -1 -12 0.0586
8 3 2 0.1298
-3 -3 -9 0.0659
-4 9 -3 0.0656
0 -8 -8 0.0535
6 -8 -2 0.0777
-4 10 2 0.0682
-8 -2 -1 0.1230
5 -4 -11 0.0664
-2 3 -10 0.0558
2 -9 6 0.0607
2 -3 10 0.0623
-1 -11 -3 0.0623
0 -7 9 0.0638
-6 6 8 0.0869
-1 1 12 0.0524
0 7 -9 0.0638
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
O25 Cd1 O24 53.27(7) . .
O25 Cd1 O29 144.02(7) . 4_465
O25 Cd1 O28 161.34(8) . 4_465
O25 Cd1 N31 96.08(8) . .
O25 Cd1 N43 83.64(7) . 2_655
O25 Cd1 N49 85.23(8) . .
O29 Cd1 O24 90.81(6) 4_465 .
O28 Cd1 O24 142.41(7) 4_465 .
O28 Cd1 O29 53.43(8) 4_465 4_465
O28 Cd1 N31 94.45(9) 4_465 .
O28 Cd1 N43 80.34(8) 4_465 2_655
O28 Cd1 N49 87.53(9) 4_465 .
N31 Cd1 O24 89.09(7) . .
N31 Cd1 O29 79.53(8) . 4_465
N31 Cd1 N43 93.74(8) . 2_655
N31 Cd1 N49 168.43(9) . .
N43 Cd1 O24 136.84(7) 2_655 .
N43 Cd1 O29 132.07(7) 2_655 4_465
N49 Cd1 O24 82.47(7) . .
N49 Cd1 O29 92.62(8) . 4_465
N49 Cd1 N43 97.84(8) . 2_655
C11 O30 H30 109.5 . .
C23 O25 Cd1 96.47(15) . .
C23 O24 Cd1 86.21(17) . .
C14 O26 H26 109.5 . .
C27 O29 Cd1 87.45(16) . 4_666
C27 O28 Cd1 96.60(19) . 4_666
C32 N31 Cd1 120.9(2) . .
C36 N31 Cd1 122.0(2) . .
C36 N31 C32 116.8(3) . .
C44 N43 Cd1 124.52(17) . 2_645
C44 N43 C48 116.8(2) . .
C48 N43 Cd1 118.10(18) . 2_645
C54 N49 Cd1 118.6(2) . .
C54 N49 C50 116.2(3) . .
C50 N49 Cd1 125.1(2) . .
C22 C13 C12 121.9(2) . .
C14 C13 C22 118.8(2) . .
C14 C13 C12 119.3(2) . .
C47 C46 C52 119.7(2) . .
C45 C46 C52 123.2(2) . .
C45 C46 C47 117.1(2) . .
C11 C2 C3 118.5(2) . .
C11 C2 C12 119.4(2) . .
C3 C2 C12 122.2(2) . .
O30 C11 C2 119.0(2) . .
O30 C11 C10 120.0(2) . .
C2 C11 C10 121.0(2) . .
O25 C23 C15 116.6(2) . .
O24 C23 O25 121.8(2) . .
O24 C23 C15 121.3(3) . .
C53 C52 C46 121.7(3) . .
C53 C52 C51 116.6(3) . .
C51 C52 C46 121.7(2) . .
C8 C3 C2 120.5(2) . .
C4 C3 C2 122.8(3) . .
C4 C3 C8 116.7(3) . .
C13 C22 C21 122.5(3) . .
C17 C22 C13 119.9(2) . .
C17 C22 C21 117.5(3) . .
C16 C17 C22 119.1(2) . .
C16 C17 C18 121.2(3) . .
C18 C17 C22 119.6(3) . .
C46 C47 H47 120.1 . .
C48 C47 C46 119.7(2) . .
C48 C47 H47 120.1 . .
C42 N37 C38 115.6(3) . .
C16 C15 C23 120.1(2) . .
C16 C15 C14 119.3(2) . .
C14 C15 C23 120.4(2) . .
C17 C16 H16 119.3 . .
C15 C16 C17 121.4(2) . .
C15 C16 H16 119.3 . .
C41 C40 C34 123.1(3) . .
C41 C40 C39 115.6(3) . .
C39 C40 C34 121.3(3) . .
C35 C34 C40 122.3(3) . .
C35 C34 C33 116.3(3) . .
C33 C34 C40 121.5(3) . .
C10 C9 H9 119.4 . .
C10 C9 C8 121.3(3) . .
C8 C9 H9 119.4 . .
C11 C10 C27 120.1(2) . .
C9 C10 C11 120.1(2) . .
C9 C10 C27 119.8(3) . .
N43 C44 H44 118.4 . .
N43 C44 C45 123.1(2) . .
C45 C44 H44 118.4 . .
N43 C48 C47 123.5(3) . .
N43 C48 H48 118.2 . .
C47 C48 H48 118.2 . .
O26 C14 C13 118.5(2) . .
O26 C14 C15 120.3(2) . .
C13 C14 C15 121.2(2) . .
C13 C12 C2 115.4(2) . .
C13 C12 H12A 108.4 . .
C13 C12 H12B 108.4 . .
C2 C12 H12A 108.4 . .
C2 C12 H12B 108.4 . .
H12A C12 H12B 107.5 . .
O29 C27 O28 121.7(2) . .
O29 C27 C10 119.8(3) . .
O28 C27 C10 118.4(3) . .
C46 C45 C44 119.6(3) . .
C46 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C9 C8 C3 118.5(3) . .
C7 C8 C3 120.0(3) . .
C7 C8 C9 121.5(3) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(3) . .
C5 C4 H4 119.4 . .
C22 C21 H21 119.4 . .
C20 C21 C22 121.2(3) . .
C20 C21 H21 119.4 . .
C34 C35 H35 120.1 . .
C34 C35 C36 119.7(3) . .
C36 C35 H35 120.1 . .
C52 C53 H53 119.7 . .
C52 C53 C54 120.7(3) . .
C54 C53 H53 119.7 . .
C40 C41 H41 119.9 . .
C40 C41 C42 120.1(3) . .
C42 C41 H41 119.9 . .
N49 C54 C53 123.6(3) . .
N49 C54 H54 118.2 . .
C53 C54 H54 118.2 . .
C52 C51 H51 120.4 . .
C50 C51 C52 119.3(3) . .
C50 C51 H51 120.4 . .
N31 C32 H32 118.5 . .
N31 C32 C33 123.1(3) . .
C33 C32 H32 118.5 . .
N37 C42 C41 124.5(3) . .
N37 C42 H42 117.8 . .
C41 C42 H42 117.8 . .
C17 C18 H18 119.5 . .
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.5 . .
N31 C36 C35 124.0(3) . .
N31 C36 H36 118.0 . .
C35 C36 H36 118.0 . .
C8 C7 H7 119.3 . .
C6 C7 C8 121.3(4) . .
C6 C7 H7 119.3 . .
N49 C50 C51 123.5(3) . .
N49 C50 H50 118.2 . .
C51 C50 H50 118.2 . .
C4 C5 H5 119.3 . .
C4 C5 C6 121.3(3) . .
C6 C5 H5 119.3 . .
C21 C20 H20 119.5 . .
C21 C20 C19 121.0(3) . .
C19 C20 H20 119.5 . .
C34 C33 H33 120.0 . .
C32 C33 C34 120.1(3) . .
C32 C33 H33 120.0 . .
C18 C19 C20 119.5(3) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C7 C6 C5 119.5(3) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C40 C39 H39 120.0 . .
C40 C39 C38 120.0(4) . .
C38 C39 H39 120.0 . .
N37 C38 C39 124.0(4) . .
N37 C38 H38 118.0 . .
C39 C38 H38 118.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O25 2.3148(18) .
Cd1 O24 2.559(2) .
Cd1 O29 2.5310(19) 4_465
Cd1 O28 2.331(2) 4_465
Cd1 N31 2.331(2) .
Cd1 N43 2.412(2) 2_655
Cd1 N49 2.368(2) .
O30 H30 0.8200 .
O30 C11 1.358(3) .
O25 C23 1.277(4) .
O24 C23 1.235(3) .
O26 H26 0.8200 .
O26 C14 1.352(3) .
O29 Cd1 2.5310(19) 4_666
O29 C27 1.252(4) .
O28 Cd1 2.331(2) 4_666
O28 C27 1.259(4) .
N31 C32 1.333(4) .
N31 C36 1.299(4) .
N43 Cd1 2.412(2) 2_645
N43 C44 1.336(4) .
N43 C48 1.340(3) .
N49 C54 1.319(4) .
N49 C50 1.338(4) .
C13 C22 1.423(4) .
C13 C14 1.386(3) .
C13 C12 1.515(3) .
C46 C52 1.486(4) .
C46 C47 1.388(4) .
C46 C45 1.383(4) .
C2 C11 1.388(3) .
C2 C3 1.428(4) .
C2 C12 1.517(4) .
C11 C10 1.425(4) .
C23 C15 1.508(3) .
C52 C53 1.366(4) .
C52 C51 1.383(4) .
C3 C8 1.425(4) .
C3 C4 1.424(3) .
C22 C17 1.420(4) .
C22 C21 1.424(4) .
C17 C16 1.409(4) .
C17 C18 1.413(4) .
C47 H47 0.9300 .
C47 C48 1.368(4) .
N37 C42 1.309(5) .
N37 C38 1.316(6) .
C15 C16 1.367(4) .
C15 C14 1.430(4) .
C16 H16 0.9300 .
C40 C34 1.488(4) .
C40 C41 1.364(4) .
C40 C39 1.381(5) .
C34 C35 1.373(4) .
C34 C33 1.379(4) .
C9 H9 0.9300 .
C9 C10 1.364(4) .
C9 C8 1.414(4) .
C10 C27 1.498(3) .
C44 H44 0.9300 .
C44 C45 1.384(4) .
C48 H48 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C45 H45 0.9300 .
C8 C7 1.411(5) .
C4 H4 0.9300 .
C4 C5 1.371(5) .
C21 H21 0.9300 .
C21 C20 1.354(5) .
C35 H35 0.9300 .
C35 C36 1.387(4) .
C53 H53 0.9300 .
C53 C54 1.369(4) .
C41 H41 0.9300 .
C41 C42 1.388(5) .
C54 H54 0.9300 .
C51 H51 0.9300 .
C51 C50 1.380(5) .
C32 H32 0.9300 .
C32 C33 1.375(4) .
C42 H42 0.9300 .
C18 H18 0.9300 .
C18 C19 1.360(5) .
C36 H36 0.9300 .
C7 H7 0.9300 .
C7 C6 1.359(5) .
C50 H50 0.9300 .
C5 H5 0.9300 .
C5 C6 1.390(6) .
C20 H20 0.9300 .
C20 C19 1.408(5) .
C33 H33 0.9300 .
C19 H19 0.9300 .
C6 H6 0.9300 .
C39 H39 0.9300 .
C39 C38 1.385(5) .
C38 H38 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
Cd1 O25 C23 O24 -16.2(3) .
Cd1 O25 C23 C15 157.92(18) .
Cd1 O24 C23 O25 14.5(2) .
Cd1 O24 C23 C15 -159.3(2) .
Cd1 O29 C27 O28 -8.7(3) 4_666
Cd1 O29 C27 C10 169.6(2) 4_666
Cd1 O28 C27 O29 9.5(3) 4_666
Cd1 O28 C27 C10 -168.8(2) 4_666
Cd1 N31 C32 C33 172.8(3) .
Cd1 N31 C36 C35 -173.4(3) .
Cd1 N43 C44 C45 -169.7(2) 2_645
Cd1 N43 C48 C47 169.3(2) 2_645
Cd1 N49 C54 C53 -176.1(3) .
Cd1 N49 C50 C51 177.4(3) .
O30 C11 C10 C9 -177.8(2) .
O30 C11 C10 C27 3.4(4) .
O25 Cd1 O24 C23 -8.45(15) .
O25 Cd1 N31 C32 104.3(3) .
O25 Cd1 N31 C36 -82.3(3) .
O25 Cd1 N49 C54 -122.8(3) .
O25 Cd1 N49 C50 59.4(3) .
O25 C23 C15 C16 -174.1(2) .
O25 C23 C15 C14 1.1(4) .
O24 Cd1 O25 C23 8.20(14) .
O24 Cd1 N31 C32 157.2(3) .
O24 Cd1 N31 C36 -29.4(3) .
O24 Cd1 N49 C54 -176.4(3) .
O24 Cd1 N49 C50 5.9(3) .
O24 C23 C15 C16 0.0(4) .
O24 C23 C15 C14 175.2(2) .
O29 Cd1 O25 C23 11.9(2) 4_465
O29 Cd1 O24 C23 173.75(16) 4_465
O29 Cd1 N31 C32 -111.8(3) 4_465
O29 Cd1 N31 C36 61.6(3) 4_465
O29 Cd1 N49 C54 93.2(3) 4_465
O29 Cd1 N49 C50 -84.6(3) 4_465
O28 Cd1 O25 C23 -143.5(2) 4_465
O28 Cd1 O24 C23 157.15(16) 4_465
O28 Cd1 N31 C32 -60.3(3) 4_465
O28 Cd1 N31 C36 113.1(3) 4_465
O28 Cd1 N49 C54 39.9(3) 4_465
O28 Cd1 N49 C50 -137.8(3) 4_465
N31 Cd1 O25 C23 92.50(16) .
N31 Cd1 O24 C23 -106.73(16) .
N31 Cd1 N49 C54 140.1(4) .
N31 Cd1 N49 C50 -37.6(6) .
N31 C32 C33 C34 1.1(6) .
N43 Cd1 O25 C23 -174.40(16) 2_655
N43 Cd1 O24 C23 -12.23(19) 2_655
N43 Cd1 N31 C32 20.3(3) 2_655
N43 Cd1 N31 C36 -166.3(3) 2_655
N43 Cd1 N49 C54 -39.9(3) 2_655
N43 Cd1 N49 C50 142.3(3) 2_655
N43 C44 C45 C46 1.4(5) .
N49 Cd1 O25 C23 -75.95(16) .
N49 Cd1 O24 C23 81.21(16) .
N49 Cd1 N31 C32 -159.8(4) .
N49 Cd1 N31 C36 13.7(5) .
C13 C22 C17 C16 -2.3(4) .
C13 C22 C17 C18 -179.7(3) .
C13 C22 C21 C20 178.8(3) .
C46 C52 C53 C54 175.1(3) .
C46 C52 C51 C50 -173.8(3) .
C46 C47 C48 N43 0.5(5) .
C2 C11 C10 C9 3.3(4) .
C2 C11 C10 C27 -175.5(2) .
C2 C3 C8 C9 0.7(4) .
C2 C3 C8 C7 -179.8(3) .
C2 C3 C4 C5 179.4(3) .
C11 C2 C3 C8 2.2(4) .
C11 C2 C3 C4 -177.2(2) .
C11 C2 C12 C13 -119.5(3) .
C11 C10 C27 O29 -7.0(4) .
C11 C10 C27 O28 171.4(3) .
C23 C15 C16 C17 177.5(2) .
C23 C15 C14 O26 4.1(4) .
C23 C15 C14 C13 -174.6(2) .
C52 C46 C47 C48 -176.1(3) .
C52 C46 C45 C44 175.1(3) .
C52 C53 C54 N49 -0.6(7) .
C52 C51 C50 N49 -2.3(7) .
C3 C2 C11 O30 176.9(2) .
C3 C2 C11 C10 -4.2(4) .
C3 C2 C12 C13 61.0(3) .
C3 C8 C7 C6 1.0(6) .
C3 C4 C5 C6 -0.1(5) .
C22 C13 C14 O26 177.0(2) .
C22 C13 C14 C15 -4.3(4) .
C22 C13 C12 C2 61.7(3) .
C22 C17 C16 C15 -1.4(4) .
C22 C17 C18 C19 1.8(5) .
C22 C21 C20 C19 0.0(6) .
C17 C22 C21 C20 0.7(5) .
C17 C18 C19 C20 -1.1(7) .
C47 C46 C52 C53 -32.7(4) .
C47 C46 C52 C51 144.4(3) .
C47 C46 C45 C44 -3.2(4) .
C16 C17 C18 C19 -175.6(4) .
C16 C15 C14 O26 179.4(2) .
C16 C15 C14 C13 0.6(4) .
C40 C34 C35 C36 179.6(3) .
C40 C34 C33 C32 179.8(3) .
C40 C41 C42 N37 0.5(6) .
C40 C39 C38 N37 -1.5(9) .
C34 C40 C41 C42 -179.2(3) .
C34 C40 C39 C38 179.6(5) .
C34 C35 C36 N31 0.1(6) .
C9 C10 C27 O29 174.2(3) .
C9 C10 C27 O28 -7.4(4) .
C9 C8 C7 C6 -179.6(4) .
C10 C9 C8 C3 -1.7(4) .
C10 C9 C8 C7 178.9(3) .
C44 N43 C48 C47 -2.4(4) .
C48 N43 C44 C45 1.5(4) .
C14 C13 C22 C17 5.1(4) .
C14 C13 C22 C21 -173.0(3) .
C14 C13 C12 C2 -118.6(3) .
C14 C15 C16 C17 2.3(4) .
C12 C13 C22 C17 -175.3(3) .
C12 C13 C22 C21 6.6(4) .
C12 C13 C14 O26 -2.7(4) .
C12 C13 C14 C15 176.1(2) .
C12 C2 C11 O30 -2.6(4) .
C12 C2 C11 C10 176.3(2) .
C12 C2 C3 C8 -178.4(2) .
C12 C2 C3 C4 2.3(4) .
C45 C46 C52 C53 149.0(3) .
C45 C46 C52 C51 -34.0(4) .
C45 C46 C47 C48 2.3(4) .
C8 C3 C4 C5 0.0(4) .
C8 C9 C10 C11 -0.3(4) .
C8 C9 C10 C27 178.5(3) .
C8 C7 C6 C5 -1.0(6) .
C4 C3 C8 C9 -179.9(3) .
C4 C3 C8 C7 -0.5(4) .
C4 C5 C6 C7 0.5(6) .
C21 C22 C17 C16 175.9(3) .
C21 C22 C17 C18 -1.5(4) .
C21 C20 C19 C18 0.2(7) .
C35 C34 C33 C32 -0.6(5) .
C53 C52 C51 C50 3.4(6) .
C41 C40 C34 C35 -13.3(4) .
C41 C40 C34 C33 166.3(3) .
C41 C40 C39 C38 -0.8(7) .
C54 N49 C50 C51 -0.3(6) .
C51 C52 C53 C54 -2.1(6) .
C32 N31 C36 C35 0.3(6) .
C42 N37 C38 C39 3.2(8) .
C18 C17 C16 C15 175.9(3) .
C36 N31 C32 C33 -1.0(6) .
C50 N49 C54 C53 1.8(6) .
C33 C34 C35 C36 0.0(5) .
C39 C40 C34 C35 166.3(4) .
C39 C40 C34 C33 -14.2(5) .
C39 C40 C41 C42 1.3(5) .
C38 N37 C42 C41 -2.7(7) .
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0059 9.9897 3.0288 0.0268 -0.0653 -0.9427
-3.9632 -4.0417 11.9961 -0.8464 -0.5797 0.1433
7.9924 4.0163 -4.0081 0.0152 0.8909 -0.4003
-6.9776 -5.0293 8.0017 -0.4065 -0.8385 0.3771
6.9926 -4.9705 -8.0312 0.1438 0.8621 0.4962
0.9984 9.9867 4.0260 -0.1024 0.0264 -0.9838
0.9668 -0.9593 -12.0030 0.8667 0.2747 0.3472
8.0119 2.9961 1.9876 -0.4828 0.8098 -0.4518
-3.0264 -2.9708 -8.9991 0.7805 -0.1846 0.5241
-4.0277 9.0084 -2.9625 0.6745 -0.4019 -0.6447
-0.0120 -7.9730 -8.0218 0.4189 0.1301 0.8838
6.0138 -7.9909 -2.0387 -0.3562 0.6803 0.6372
-4.0141 9.9916 2.0394 0.3076 -0.4738 -0.8478
-8.0104 -1.9995 -0.9849 0.4305 -0.8261 0.3414
4.9795 -3.9611 -11.0224 0.5071 0.6903 0.5142
-2.0371 3.0328 -9.9839 0.9662 -0.0793 0.0054
2.0341 -9.0192 5.9670 -0.8093 0.1491 0.6112
2.0371 -3.0328 9.9839 -0.9662 0.0793 -0.0054
-0.9939 -10.9901 -3.0291 -0.0025 -0.0379 1.0480
0.0375 -7.0301 8.9775 -0.8915 -0.1086 0.4030
-5.9928 5.9708 8.0315 -0.1681 -0.7589 -0.6015
-0.9668 0.9593 12.0030 -0.8667 -0.2747 -0.3472
-0.0375 7.0301 -8.9775 0.8915 0.1086 -0.4030
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
1 0.179 0.000 0.500 493.3 68.8
2 -0.676 0.500 1.000 493.3 68.8
3 0.434 0.636 0.631 15.4 0.0
4 0.434 0.864 0.131 15.4 0.0
5 0.566 0.136 0.869 15.4 0.0
6 0.566 0.364 0.369 15.4 0.0
