#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:24:51 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573621.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_1573621
loop_
_publ_author_name
'Das, Soumadip'
'Roy, Aritra'
'Chakrabarti, Navonil'
'Mukhopadhyay, Narottam'
'Sarkar, Aniruddha'
'Sen Gupta, Sayam'
_publ_section_title
;
 Self-sensitized Cu(ii)-complex catalyzed solar driven CO₂
 reduction.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3114
_journal_page_last               3123
_journal_paper_doi               10.1039/d4sc06354f
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C40 H42 Cl Cu N5 O3, 2[C2H3N]'
_chemical_formula_sum            'C44 H48 Cl Cu N7 O3'
_chemical_formula_weight         821.88
_chemical_name_systematic        CuNDPA-Cl_N2O2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-13 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                96.743(3)
_cell_angle_beta                 90.805(3)
_cell_angle_gamma                99.865(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6787(3)
_cell_length_b                   10.7885(4)
_cell_length_c                   20.4415(8)
_cell_measurement_reflns_used    12176
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      67.5630
_cell_measurement_theta_min      2.1720
_cell_volume                     2087.09(13)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  79.00   0.50    4.85    --   40.58-108.00 -28.00  116
  2  ω   -150.00 -82.00   0.50   19.42    --  -82.50-108.00 -28.00  136
  3  ω    -83.00 -15.00   0.50   19.42    --  -82.50 108.00  69.00  136
  4  ω    103.00 164.00   0.50   19.42    --   96.35 108.00  69.00  122
  5  ω     29.00 108.00   0.50   19.42    --   96.35-108.00 -28.00  158
  6  ω     29.00 108.00   0.50   19.42    --   96.35-108.00 -28.00  158
  7  ω    -79.00   1.00   0.50    4.85    --  -40.58 108.00  69.00  160
  8  ω   -108.00 -27.00   0.50    4.85    --  -40.58 -32.00   0.00  162
  9  ω    -67.00  28.00   0.50    4.85    --  -40.58  77.00-180.00  190
 10  ω    -24.00  35.00   0.50    4.85    --  -40.58  11.00-150.00  118
 11  ω   -107.00 -20.00   0.50    4.85    --  -40.58 -54.00  30.00  174
 12  ω   -107.00 -20.00   0.50    4.85    --  -40.58 -54.00  30.00  174
 13  ω    -37.00  27.00   0.50    4.85    --  -40.58  32.00 -30.00  128
 14  ω    -67.00  28.00   0.50    4.85    --  -40.58  77.00-180.00  190
 15  ω   -109.00 -63.00   0.50    4.85    --  -40.58-139.00 -30.00   92
 16  ω    -37.00  27.00   0.50    4.85    --  -40.58  32.00   0.00  128
 17  ω    -61.00  26.00   0.50    4.85    --  -40.58  54.00 -90.00  174
 18  ω    -61.00  26.00   0.50    4.85    --  -40.58  54.00 -90.00  174
 19  ω   -108.00 -27.00   0.50    4.85    --  -40.58 -32.00   0.00  162
 20  ω    -35.00  24.00   0.50    4.85    --   40.58 -11.00-150.00  118
 21  ω    -26.00  61.00   0.50    4.85    --   40.58 -54.00   0.00  174
 22  ω    -21.00  72.00   0.50    4.85    --   40.58 -90.00 150.00  186
 23  ω    -21.00  72.00   0.50    4.85    --   40.58 -90.00 150.00  186
 24  ω     14.00 109.00   0.50    4.85    --   40.58  77.00 -30.00  190
 25  ω    -26.00  61.00   0.50    4.85    --   40.58 -54.00   0.00  174
 26  ω     14.00 109.00   0.50    4.85    --   40.58  77.00 -30.00  190
 27  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00 -60.00   64
 28  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00-120.00   64
 29  ω   -150.00 -69.00   0.50   19.42    --  -82.50 -33.00 150.00  162
 30  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00  60.00   64
 31  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00-180.00   64
 32  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00 120.00   64
 33  ω    -84.00 -18.00   0.50   19.42    --  -82.50 117.00-120.00  132
 34  ω    -47.00 -15.00   0.50   19.42    --  -82.50  42.00 -90.00   64
 35  ω    -57.00 -16.00   0.50   19.42    --  -82.50  50.00  30.00   82
 36  ω     83.00 164.00   0.50   19.42    --   96.35  33.00 120.00  162
 37  ω     28.00  68.00   0.50   19.42    --   96.35 -59.00-150.00   80
 38  ω     99.00 160.00   0.50   19.42    --   96.35 117.00   0.00  122
 39  ω     29.00  83.00   0.50   19.42    --   96.35 -68.00   0.00  108
 40  ω     44.00 127.00   0.50   19.42    --   96.35-145.00-150.00  166
 41  ω     28.00 105.00   0.50   19.42    --   96.35 -77.00 -30.00  154
 42  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00   0.00   54
 43  ω     81.00 167.00   0.50   19.42    --   96.35  25.00-150.00  172
 44  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00 -30.00  166
 45  ω     44.00 127.00   0.50   19.42    --   96.35-145.00 -30.00  166
 46  ω     33.00 110.00   0.50   19.42    --   96.35-117.00  90.00  154
 47  ω     75.00 165.00   0.50   19.42    --   96.35  59.00  30.00  180
 48  ω     75.00 165.00   0.50   19.42    --   96.35  59.00  30.00  180
 49  ω     33.00 110.00   0.50   19.42    --   96.35-117.00  90.00  154
 50  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00 -30.00   54
 51  ω     33.00 110.00   0.50   19.42    --   96.35-117.00-120.00  154
 52  ω     33.00 110.00   0.50   19.42    --   96.35-117.00-120.00  154
 53  ω     37.00 174.00   0.50   19.42    --   96.35   8.00  60.00  274
 54  ω    105.00 170.00   0.50   19.42    --   96.35  96.00 120.00  130
 55  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00-120.00  166
 56  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00 -30.00  166
 57  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00-120.00  166
 58  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00-150.00   54
 59  ω     37.00 174.00   0.50   19.42    --   96.35   8.00  60.00  274
 60  ω     44.00 127.00   0.50   19.42    --   96.35-145.00-150.00  166
 61  ω     29.00  83.00   0.50   19.42    --   96.35 -68.00 -90.00  108
 62  ω    105.00 170.00   0.50   19.42    --   96.35  96.00-120.00  130
 63  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00 120.00  166
 64  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00 150.00   54
 65  ω     23.00 106.00   0.50   19.42    --   96.35 -96.00  90.00  166
 66  ω     28.00  68.00   0.50   19.42    --   96.35 -59.00 -60.00   80
 67  ω     83.00 164.00   0.50   19.42    --   96.35  33.00  90.00  162
 68  ω    105.00 170.00   0.50   19.42    --   96.35  96.00 -90.00  130
 69  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00 120.00   54
 70  ω     30.00  57.00   0.50   19.42    --   96.35 -50.00  90.00   54
 71  ω     28.00 105.00   0.50   19.42    --   96.35 -77.00 150.00  154
 72  ω   -109.00 -14.00   0.50    4.85    --  -40.58 -77.00 150.00  190
 73  ω   -108.00 -27.00   0.50    4.85    --  -40.58 -32.00-120.00  162
 74  ω   -109.00 -17.00   0.50    4.85    --  -40.58 -66.00 -30.00  184
 75  ω   -109.00 -14.00   0.50    4.85    --  -40.58 -77.00  90.00  190
 76  ω   -109.00 -14.00   0.50    4.85    --  -40.58 -77.00-150.00  190
 77  ω   -109.00 -14.00   0.50    4.85    --  -40.58 -77.00  30.00  190
 78  ω   -109.00 -14.00   0.50    4.85    --  -40.58 -77.00 -90.00  190
 79  ω   -107.00 -20.00   0.50    4.85    --  -40.58 -54.00-150.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.178
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.977
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.400
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7376
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.1406
_refine_ls_R_factor_gt           0.1256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3404
_refine_ls_wR_factor_ref         0.3535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5647
_reflns_number_total             7376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06354f2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 1573620--1573621.cif.'
_cod_database_code               1573621
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C38
 1.54 with sigma of 0.02
 C12-C11 = C12-C13
 1.55 with sigma of 0.02
 C14-C12 = C12-C15
 1.54 with sigma of 0.02
 C11-O2
 1.26 with sigma of 0.02
 N5-H5
 0.9 with sigma of 0.02
 C14-C11 = C14-C13
 2.52 with sigma of 0.04
 C14-C15
 2.56 with sigma of 0.04
 C12-C15 \\sim C12-C11 \\sim C12-C13 \\sim C12-C14
 with sigma of 0.02
 C15-C11 \\sim C15-C13 \\sim C11-C13
 with sigma of 0.04
 C14-C15 \\sim C14-C11 \\sim C14-C13
 with sigma of 0.04
3. Rigid bond restraints
 C40, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C28, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38, C39
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C14 \\sim C12 \\sim C15 \\sim C11 \\sim C13: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C15) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of
0.004 and sigma for terminal atoms of 0.008
Uanis(N2) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(N2) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(C39) = Uanis(C40) = Uanis(C29) = Uanis(C28)
Uanis(C38) = Uanis(C27)
5. Rigid body (RIGU) restrains
 C14, C12, C15, C11, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C27(H27), C38(H38)
6.b Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C13(H13A,H13B,H13C)
6.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C4(H4A), C3(H3), C37(H37), C36(H36), C34(H34), C33(H33),
 C31(H31), C24(H24), C8(H8), C25(H25), C17(H17), C16(H16), C30(H30), C9(H9)
6.d Fitted hexagon refined as free rotating group:
 C32(C37,C36,C35,C34,C33)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_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
;
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
Cu1 Cu 0.30309(7) 0.36468(7) 0.51629(5) 0.0530(4) Uani 1 1 d . . . . .
O1 O 0.1960(4) 0.4618(3) 0.5844(2) 0.0543(10) Uani 1 1 d . . . . .
O3 O 0.4035(4) 0.2515(3) 0.5642(2) 0.0545(10) Uani 1 1 d . . . . .
N3 N 0.4366(5) 0.3326(4) 0.4511(3) 0.0505(12) Uani 1 1 d . . . . .
N1 N 0.2528(4) 0.4829(4) 0.4628(3) 0.0515(13) Uani 1 1 d . . . . .
N4 N 0.5725(5) 0.1267(4) 0.5504(3) 0.0548(14) Uani 1 1 d . . . . .
N5 N 0.0757(4) 0.6264(4) 0.5950(3) 0.0542(13) Uani 1 1 d D . . . .
C1 C 0.1462(5) 0.5487(5) 0.5592(3) 0.0492(14) Uani 1 1 d . . . . .
C20 C 0.5927(5) 0.2197(5) 0.4066(3) 0.0555(16) Uani 1 1 d . . . . .
H20 H 0.656214 0.161485 0.401181 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2870(5) 0.5120(5) 0.4022(3) 0.0468(13) Uani 1 1 d . . . . .
C19 C 0.5592(6) 0.2934(5) 0.3617(4) 0.0560(16) Uani 1 1 d . . . . .
H19 H 0.595070 0.297310 0.318819 0.067 Uiso 1 1 calc R U . . .
C2 C 0.1731(5) 0.5628(5) 0.4910(3) 0.0496(15) Uani 1 1 d . . . . .
C22 C 0.4947(5) 0.2075(5) 0.5293(3) 0.0504(14) Uani 1 1 d . . . . .
C6 C 0.3886(5) 0.4537(5) 0.3641(3) 0.0510(14) Uani 1 1 d . . . . .
C23 C 0.5819(6) 0.0916(5) 0.6137(4) 0.0563(16) Uani 1 1 d . . . . .
C18 C 0.4591(5) 0.3646(5) 0.3913(3) 0.0505(14) Uani 1 1 d . . . . .
C21 C 0.5149(5) 0.2462(5) 0.4633(4) 0.0539(16) Uani 1 1 d . . . . .
C4 C 0.2223(6) 0.6177(5) 0.3905(4) 0.0552(15) Uani 1 1 d . . . . .
H4A H 0.229795 0.659874 0.352078 0.066 Uiso 1 1 calc R U . . .
C3 C 0.1475(6) 0.6465(5) 0.4450(3) 0.0542(15) Uani 1 1 d . . . . .
H3 H 0.090027 0.709772 0.450978 0.065 Uiso 1 1 calc R U . . .
C7 C 0.4231(6) 0.4959(6) 0.3003(4) 0.0583(16) Uani 1 1 d . . . . .
C32 C 0.0651(5) 0.6463(4) 0.6638(2) 0.0652(18) Uani 1 1 d G . . . .
C37 C 0.0422(7) 0.7661(4) 0.6890(3) 0.105(3) Uani 1 1 d G . . . .
H37 H 0.029199 0.826048 0.659972 0.126 Uiso 1 1 calc R U . . .
C36 C 0.0383(8) 0.7983(5) 0.7568(4) 0.128(4) Uani 1 1 d G . . . .
H36 H 0.022662 0.880256 0.773997 0.154 Uiso 1 1 calc R U . . .
C35 C 0.0573(7) 0.7107(8) 0.7993(2) 0.126(4) Uani 1 1 d G . . . .
C34 C 0.0802(6) 0.5908(7) 0.7741(3) 0.098(3) Uani 1 1 d G . . . .
H34 H 0.093180 0.530858 0.803130 0.117 Uiso 1 1 calc R U . . .
C33 C 0.0841(5) 0.5586(4) 0.7063(3) 0.080(2) Uani 1 1 d G . . . .
H33 H 0.099717 0.476648 0.689105 0.096 Uiso 1 1 calc R U . . .
C31 C 0.5018(8) 0.1227(7) 0.6652(4) 0.074(2) Uani 1 1 d . . . . .
H31 H 0.431485 0.172189 0.658953 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6832(6) 0.0148(5) 0.6251(4) 0.0628(18) Uani 1 1 d . . . . .
H24 H 0.740318 -0.010207 0.590248 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3200(7) 0.5056(7) 0.2535(4) 0.0703(19) Uani 1 1 d . . . . .
H8 H 0.224226 0.479072 0.262738 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6989(8) -0.0228(7) 0.6846(5) 0.079(2) Uani 1 1 d . . . . .
H25 H 0.768798 -0.072807 0.690719 0.095 Uiso 1 1 calc R U . . .
N2 N 0.5276(11) 0.6399(9) 0.1227(5) 0.114(3) Uani 1 1 d . U . . .
C17 C 0.5643(7) 0.5341(6) 0.2841(4) 0.0640(17) Uani 1 1 d . . . . .
H17 H 0.637900 0.529915 0.314537 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5947(8) 0.5764(7) 0.2257(4) 0.080(2) Uani 1 1 d . . . . .
H16 H 0.690252 0.595592 0.214408 0.096 Uiso 1 1 calc R U . . .
C30 C 0.5199(9) 0.0841(8) 0.7263(5) 0.084(2) Uani 1 1 d . . . . .
H30 H 0.464087 0.110505 0.761358 0.101 Uiso 1 1 calc R U . . .
C9 C 0.3514(10) 0.5516(9) 0.1953(5) 0.094(3) Uani 1 1 d . . . . .
H9 H 0.278972 0.555724 0.164243 0.112 Uiso 1 1 calc R U . . .
C10 C 0.4926(11) 0.5928(9) 0.1820(5) 0.092(3) Uani 1 1 d . . . . .
C26 C 0.6174(9) 0.0080(8) 0.7380(5) 0.082(2) Uani 1 1 d . . . . .
C27 C 0.6332(19) -0.0355(18) 0.8063(8) 0.168(3) Uani 1 1 d . U . . .
H27 H 0.549093 -0.013589 0.829894 0.201 Uiso 1 1 calc R U . . .
C29 C 0.751(2) 0.0438(18) 0.8441(9) 0.193(3) Uani 1 1 d . . . . .
H29A H 0.836677 0.041784 0.819488 0.290 Uiso 1 1 calc R U . . .
H29B H 0.761474 0.011921 0.886495 0.290 Uiso 1 1 calc R U . . .
H29C H 0.733386 0.131084 0.851715 0.290 Uiso 1 1 calc R U . . .
C38 C 0.0641(17) 0.7413(18) 0.8743(8) 0.168(3) Uani 1 1 d D U . . .
H38 H 0.107648 0.680115 0.897419 0.201 Uiso 1 1 calc R U . . .
C28 C 0.622(2) -0.1702(18) 0.8086(9) 0.193(3) Uani 1 1 d . U . . .
H28A H 0.539501 -0.215271 0.781752 0.290 Uiso 1 1 calc R U . . .
H28B H 0.706363 -0.198408 0.791216 0.290 Uiso 1 1 calc R U . . .
H28C H 0.610930 -0.188412 0.854271 0.290 Uiso 1 1 calc R U . . .
C39 C 0.132(2) 0.8910(17) 0.8981(9) 0.193(3) Uani 1 1 d . U . . .
H39A H 0.222608 0.912292 0.877365 0.290 Uiso 1 1 calc R U . . .
H39B H 0.146616 0.904052 0.946136 0.290 Uiso 1 1 calc R U . . .
H39C H 0.068258 0.945507 0.884938 0.290 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09731(13) 0.18474(12) 0.47481(9) 0.0632(5) Uani 1 1 d . . . A 1
C40 C -0.083(2) 0.7571(18) 0.8984(9) 0.193(3) Uani 1 1 d D U . . .
H40A H -0.080695 0.845013 0.917652 0.290 Uiso 1 1 calc R U . . .
H40B H -0.110042 0.700204 0.931784 0.290 Uiso 1 1 calc R U . . .
H40C H -0.150767 0.736170 0.861110 0.290 Uiso 1 1 calc R U . . .
O2 O 0.3133(14) 0.6504(16) 0.0750(8) 0.234(7) Uani 1 1 d D U . . .
C14 C 0.634(2) 0.8545(18) 0.0494(9) 0.232(8) Uani 1 1 d D U . . .
H14A H 0.639325 0.923880 0.022077 0.348 Uiso 1 1 calc R U . . .
H14B H 0.725864 0.827439 0.050940 0.348 Uiso 1 1 calc R U . . .
H14C H 0.609079 0.883631 0.094110 0.348 Uiso 1 1 calc R U . . .
C12 C 0.5225(18) 0.7421(16) 0.0195(7) 0.197(6) Uani 1 1 d D U . . .
C15 C 0.421(2) 0.807(2) -0.0179(10) 0.262(9) Uani 1 1 d D U . . .
H15A H 0.438957 0.898124 -0.003471 0.392 Uiso 1 1 calc R U . . .
H15B H 0.323792 0.771501 -0.008547 0.392 Uiso 1 1 calc R U . . .
H15C H 0.434628 0.791705 -0.065354 0.392 Uiso 1 1 calc R U . . .
C11 C 0.4464(16) 0.6745(15) 0.0759(7) 0.154(5) Uani 1 1 d D U . . .
C13 C 0.598(2) 0.6521(19) -0.0256(10) 0.247(8) Uani 1 1 d D U . . .
H13A H 0.529719 0.579264 -0.045438 0.371 Uiso 1 1 calc R U . . .
H13B H 0.644164 0.697353 -0.060402 0.371 Uiso 1 1 calc R U . . .
H13C H 0.668799 0.622360 0.000601 0.371 Uiso 1 1 calc R U . . .
H4 H 0.630(10) 0.078(8) 0.519(4) 0.10(3) Uiso 1 1 d . . . . .
H2 H 0.611(11) 0.693(10) 0.142(5) 0.120 Uiso 1 1 d . U . . .
H5 H 0.041(6) 0.666(5) 0.565(2) 0.038(14) Uiso 1 1 d D . . . .
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cu1 Cl1 97.48(12) . . ?
O3 Cu1 O1 107.53(17) . . ?
O3 Cu1 Cl1 93.85(12) . . ?
N3 Cu1 O1 159.99(18) . . ?
N3 Cu1 O3 81.77(19) . . ?
N3 Cu1 Cl1 99.55(15) . . ?
N1 Cu1 O1 81.81(19) . . ?
N1 Cu1 O3 165.85(18) . . ?
N1 Cu1 N3 86.2(2) . . ?
N1 Cu1 Cl1 95.44(14) . . ?
C1 O1 Cu1 110.8(4) . . ?
C22 O3 Cu1 112.0(4) . . ?
C18 N3 Cu1 134.1(4) . . ?
C18 N3 C21 109.9(5) . . ?
C21 N3 Cu1 115.3(5) . . ?
C5 N1 Cu1 134.1(4) . . ?
C2 N1 Cu1 115.7(5) . . ?
C2 N1 C5 110.1(5) . . ?
C22 N4 C23 127.9(5) . . ?
C22 N4 H4 121(5) . . ?
C23 N4 H4 111(5) . . ?
C1 N5 C32 129.0(5) . . ?
C1 N5 H5 102(4) . . ?
C32 N5 H5 128(4) . . ?
O1 C1 N5 121.3(6) . . ?
O1 C1 C2 117.8(5) . . ?
N5 C1 C2 120.8(5) . . ?
C19 C20 H20 126.6 . . ?
C19 C20 C21 106.8(5) . . ?
C21 C20 H20 126.6 . . ?
N1 C5 C6 122.2(5) . . ?
N1 C5 C4 107.6(5) . . ?
C4 C5 C6 129.6(6) . . ?
C20 C19 H19 126.6 . . ?
C20 C19 C18 106.8(6) . . ?
C18 C19 H19 126.6 . . ?
N1 C2 C1 113.8(5) . . ?
N1 C2 C3 108.6(6) . . ?
C3 C2 C1 137.4(5) . . ?
O3 C22 N4 122.6(6) . . ?
O3 C22 C21 118.0(5) . . ?
N4 C22 C21 119.4(5) . . ?
C5 C6 C7 118.0(5) . . ?
C18 C6 C5 119.9(6) . . ?
C18 C6 C7 122.0(5) . . ?
N4 C23 C24 117.0(6) . . ?
C31 C23 N4 126.1(5) . . ?
C31 C23 C24 117.0(7) . . ?
N3 C18 C19 108.2(5) . . ?
N3 C18 C6 122.8(5) . . ?
C6 C18 C19 129.0(6) . . ?
N3 C21 C20 108.3(6) . . ?
N3 C21 C22 112.3(5) . . ?
C20 C21 C22 139.4(5) . . ?
C5 C4 H4A 126.4 . . ?
C3 C4 C5 107.2(6) . . ?
C3 C4 H4A 126.4 . . ?
C2 C3 H3 126.8 . . ?
C4 C3 C2 106.4(5) . . ?
C4 C3 H3 126.8 . . ?
C8 C7 C6 122.2(6) . . ?
C8 C7 C17 116.9(7) . . ?
C17 C7 C6 120.8(6) . . ?
C37 C32 N5 115.3(4) . . ?
C37 C32 C33 120.0 . . ?
C33 C32 N5 124.6(4) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 C38 123.2(9) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C38 116.6(9) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C23 C31 H31 119.1 . . ?
C23 C31 C30 121.7(6) . . ?
C30 C31 H31 119.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(7) . . ?
C25 C24 H24 119.7 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.5(7) . . ?
C9 C8 H8 118.7 . . ?
C24 C25 H25 118.4 . . ?
C24 C25 C26 123.2(7) . . ?
C26 C25 H25 118.4 . . ?
C10 N2 H2 92(6) . . ?
C11 N2 C10 130.7(11) . . ?
C11 N2 H2 123(6) . . ?
C7 C17 H17 119.9 . . ?
C16 C17 C7 120.3(7) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 118.9 . . ?
C17 C16 C10 122.2(8) . . ?
C10 C16 H16 118.9 . . ?
C31 C30 H30 119.0 . . ?
C31 C30 C26 122.0(8) . . ?
C26 C30 H30 119.0 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(8) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 120.0(9) . . ?
C16 C10 N2 120.9(9) . . ?
C16 C10 C9 118.9(8) . . ?
C25 C26 C27 123.8(10) . . ?
C30 C26 C25 115.5(8) . . ?
C30 C26 C27 120.7(11) . . ?
C26 C27 H27 103.9 . . ?
C29 C27 C26 110.9(15) . . ?
C29 C27 H27 103.9 . . ?
C28 C27 C26 116.8(14) . . ?
C28 C27 H27 103.9 . . ?
C28 C27 C29 115.7(16) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C38 H38 113.5 . . ?
C35 C38 C39 112.0(13) . . ?
C35 C38 C40 109.3(12) . . ?
C39 C38 H38 113.5 . . ?
C40 C38 H38 113.5 . . ?
C40 C38 C39 93.3(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C14 C12 C15 103.0(12) . . ?
C14 C12 C11 109.7(12) . . ?
C14 C12 C13 107.4(13) . . ?
C15 C12 C11 110.7(13) . . ?
C15 C12 C13 113.9(14) . . ?
C13 C12 C11 111.7(13) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C11 C12 117.5(12) . . ?
O2 C11 N2 122.9(12) . . ?
O2 C11 C12 119.5(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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
Cu1 O1 2.045(4) . ?
Cu1 O3 2.014(4) . ?
Cu1 N3 1.913(5) . ?
Cu1 N1 1.893(5) . ?
Cu1 Cl1 2.5876(16) . ?
O1 C1 1.280(6) . ?
O3 C22 1.263(7) . ?
N3 C18 1.319(8) . ?
N3 C21 1.340(7) . ?
N1 C5 1.345(8) . ?
N1 C2 1.340(7) . ?
N4 C22 1.348(7) . ?
N4 C23 1.396(9) . ?
N4 H4 1.02(9) . ?
N5 C1 1.331(7) . ?
N5 C32 1.405(7) . ?
N5 H5 0.89(2) . ?
C1 C2 1.441(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.353(9) . ?
C20 C21 1.418(9) . ?
C5 C6 1.445(8) . ?
C5 C4 1.433(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.435(7) . ?
C2 C3 1.425(8) . ?
C22 C21 1.464(9) . ?
C6 C18 1.429(8) . ?
C6 C7 1.455(10) . ?
C23 C31 1.361(10) . ?
C23 C24 1.422(7) . ?
C4 H4A 0.9500 . ?
C4 C3 1.372(9) . ?
C3 H3 0.9500 . ?
C7 C8 1.398(10) . ?
C7 C17 1.413(9) . ?
C32 C37 1.3900 . ?
C32 C33 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 C34 1.3900 . ?
C35 C38 1.528(16) . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.380(12) . ?
C24 H24 0.9500 . ?
C24 C25 1.341(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(12) . ?
N2 C10 1.393(12) . ?
N2 C11 1.354(16) . ?
N2 H2 0.96(10) . ?
C17 H17 0.9500 . ?
C17 C16 1.346(11) . ?
C16 H16 0.9500 . ?
C16 C10 1.371(13) . ?
C30 H30 0.9500 . ?
C30 C26 1.389(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(14) . ?
C26 C27 1.538(17) . ?
C27 H27 1.0000 . ?
C27 C29 1.45(2) . ?
C27 C28 1.44(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C38 H38 1.0000 . ?
C38 C39 1.65(2) . ?
C38 C40 1.541(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O2 C11 1.269(14) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C12 1.541(11) . ?
C12 C15 1.542(12) . ?
C12 C11 1.563(11) . ?
C12 C13 1.543(12) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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
Cu1 O1 C1 N5 -178.1(4) . . . . ?
Cu1 O1 C1 C2 -0.2(6) . . . . ?
Cu1 O3 C22 N4 -178.2(4) . . . . ?
Cu1 O3 C22 C21 1.5(6) . . . . ?
Cu1 N3 C18 C19 -169.7(4) . . . . ?
Cu1 N3 C18 C6 9.0(9) . . . . ?
Cu1 N3 C21 C20 171.5(4) . . . . ?
Cu1 N3 C21 C22 -8.2(6) . . . . ?
Cu1 N1 C5 C6 -4.0(9) . . . . ?
Cu1 N1 C5 C4 -175.8(4) . . . . ?
Cu1 N1 C2 C1 3.3(6) . . . . ?
Cu1 N1 C2 C3 178.7(3) . . . . ?
O1 Cu1 N1 C5 171.9(5) . . . . ?
O1 Cu1 N1 C2 -2.7(4) . . . . ?
O1 C1 C2 N1 -2.0(7) . . . . ?
O1 C1 C2 C3 -175.5(6) . . . . ?
O3 Cu1 N1 C5 39.6(11) . . . . ?
O3 Cu1 N1 C2 -135.1(7) . . . . ?
O3 C22 C21 N3 4.2(7) . . . . ?
O3 C22 C21 C20 -175.3(6) . . . . ?
N3 Cu1 N1 C5 8.0(5) . . . . ?
N3 Cu1 N1 C2 -166.7(4) . . . . ?
N1 C5 C6 C18 -1.8(8) . . . . ?
N1 C5 C6 C7 -177.2(5) . . . . ?
N1 C5 C4 C3 -1.4(6) . . . . ?
N1 C2 C3 C4 -3.6(6) . . . . ?
N4 C22 C21 N3 -176.0(5) . . . . ?
N4 C22 C21 C20 4.5(10) . . . . ?
N4 C23 C31 C30 -179.5(7) . . . . ?
N4 C23 C24 C25 179.9(6) . . . . ?
N5 C1 C2 N1 175.9(5) . . . . ?
N5 C1 C2 C3 2.4(9) . . . . ?
N5 C32 C37 C36 -176.2(5) . . . . ?
N5 C32 C33 C34 175.8(5) . . . . ?
C1 N5 C32 C37 151.7(5) . . . . ?
C1 N5 C32 C33 -24.3(8) . . . . ?
C1 C2 C3 C4 170.2(6) . . . . ?
C20 C19 C18 N3 0.1(7) . . . . ?
C20 C19 C18 C6 -178.5(6) . . . . ?
C5 N1 C2 C1 -172.6(4) . . . . ?
C5 N1 C2 C3 2.8(6) . . . . ?
C5 C6 C18 N3 -0.5(9) . . . . ?
C5 C6 C18 C19 177.9(5) . . . . ?
C5 C6 C7 C8 -48.9(8) . . . . ?
C5 C6 C7 C17 128.4(6) . . . . ?
C5 C4 C3 C2 3.0(6) . . . . ?
C19 C20 C21 N3 0.7(6) . . . . ?
C19 C20 C21 C22 -179.8(7) . . . . ?
C2 N1 C5 C6 170.9(5) . . . . ?
C2 N1 C5 C4 -0.9(6) . . . . ?
C22 N4 C23 C31 7.5(10) . . . . ?
C22 N4 C23 C24 -173.5(5) . . . . ?
C6 C5 C4 C3 -172.4(6) . . . . ?
C6 C7 C8 C9 176.2(7) . . . . ?
C6 C7 C17 C16 -178.0(6) . . . . ?
C23 N4 C22 O3 -9.2(9) . . . . ?
C23 N4 C22 C21 171.0(5) . . . . ?
C23 C31 C30 C26 -2.3(13) . . . . ?
C23 C24 C25 C26 1.2(11) . . . . ?
C18 N3 C21 C20 -0.6(6) . . . . ?
C18 N3 C21 C22 179.8(5) . . . . ?
C18 C6 C7 C8 135.7(6) . . . . ?
C18 C6 C7 C17 -47.0(8) . . . . ?
C21 N3 C18 C19 0.3(6) . . . . ?
C21 N3 C18 C6 179.0(5) . . . . ?
C21 C20 C19 C18 -0.5(6) . . . . ?
C4 C5 C6 C18 168.1(6) . . . . ?
C4 C5 C6 C7 -7.4(9) . . . . ?
C7 C6 C18 N3 174.7(5) . . . . ?
C7 C6 C18 C19 -6.8(9) . . . . ?
C7 C8 C9 C10 -1.0(12) . . . . ?
C7 C17 C16 C10 4.7(11) . . . . ?
C32 N5 C1 O1 13.1(9) . . . . ?
C32 N5 C1 C2 -164.8(5) . . . . ?
C32 C37 C36 C35 0.0 . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C35 C38 175.9(9) . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C36 C35 C38 C39 -31.4(16) . . . . ?
C36 C35 C38 C40 70.5(15) . . . . ?
C35 C34 C33 C32 0.0 . . . . ?
C34 C35 C38 C39 144.6(11) . . . . ?
C34 C35 C38 C40 -113.5(13) . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
C31 C23 C24 C25 -1.0(9) . . . . ?
C31 C30 C26 C25 2.3(13) . . . . ?
C31 C30 C26 C27 -178.8(10) . . . . ?
C24 C23 C31 C30 1.5(11) . . . . ?
C24 C25 C26 C30 -1.7(12) . . . . ?
C24 C25 C26 C27 179.4(10) . . . . ?
C8 C7 C17 C16 -0.6(9) . . . . ?
C8 C9 C10 N2 179.8(8) . . . . ?
C8 C9 C10 C16 5.0(13) . . . . ?
C25 C26 C27 C29 80.1(17) . . . . ?
C25 C26 C27 C28 -55(2) . . . . ?
C17 C7 C8 C9 -1.2(10) . . . . ?
C17 C16 C10 N2 178.3(8) . . . . ?
C17 C16 C10 C9 -6.9(13) . . . . ?
C30 C26 C27 C29 -98.8(16) . . . . ?
C30 C26 C27 C28 125.9(16) . . . . ?
C10 N2 C11 O2 -11(3) . . . . ?
C10 N2 C11 C12 171.5(12) . . . . ?
C38 C35 C34 C33 -176.1(9) . . . . ?
Cl1 Cu1 N1 C5 -91.2(5) . . . . ?
Cl1 Cu1 N1 C2 94.1(4) . . . . ?
C14 C12 C11 N2 -51.6(18) . . . . ?
C14 C12 C11 O2 130.9(19) . . . . ?
C15 C12 C11 N2 -164.6(15) . . . . ?
C15 C12 C11 O2 18(2) . . . . ?
C11 N2 C10 C16 -172.9(13) . . . . ?
C11 N2 C10 C9 12.4(18) . . . . ?
C13 C12 C11 N2 67(2) . . . . ?
C13 C12 C11 O2 -110.1(19) . . . . ?
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 -0.744 0.000 501.3 98.9 '4 MeCN'
