#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:52:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716091.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_7716091
loop_
_publ_author_name
'Rijwan, ?'
'Arjmand, Farukh'
'Tabassum, Sartaj'
_publ_section_title
;
 Repurposing the antihistamine drug bilastine as an anti-cancer metallic
 drug entity: synthesis and single-crystal X-ray structure analysis of
 metal-based bilastine and phen [Co(II), Cu(II) and Zn(II)] tailored
 anticancer chemotherapeutic agents against resistant cancer cells.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10126
_journal_page_last               10141
_journal_paper_doi               10.1039/d4dt00426d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H52 Cu N7 O3, 2(H2 O), N O3, 4[H2O]'
_chemical_formula_sum            'C52 H64 Cu N8 O12'
_chemical_formula_weight         1056.65
_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
_audit_creation_date             2024-03-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-02 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                87.974(2)
_cell_angle_beta                 64.155(3)
_cell_angle_gamma                70.434(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8962(4)
_cell_length_b                   14.5101(3)
_cell_length_c                   15.7711(4)
_cell_measurement_reflns_used    36351
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1880
_cell_measurement_theta_min      1.8550
_cell_volume                     2673.63(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         1.742
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             1114
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         11606
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0497
_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)+(0.0806P)²+0.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8141
_reflns_number_total             11606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00426d2.cif
_cod_data_source_block           exp_428
_cod_depositor_comments
'Adding full bibliography for 7716091--7716093.cif.'
_cod_original_cell_volume        2673.63(13)
_cod_database_code               7716091
_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 C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N2-O3 = N2-O5
 1.25 with sigma of 0.02
 N2-O4
 1.24 with sigma of 0.02
 N2-O3 \\sim N2-O4 \\sim N2-O5
 with sigma of 0.02
 O3-O4 \\sim O4-O5 \\sim O5-O3
 with sigma of 0.04
 O3-O5 \\sim O3A-O5A
 with sigma of 0.04
 N2-O5 \\sim N2A-O5A
 with sigma of 0.02
 N2-O3 \\sim N2A-O3A
 with sigma of 0.02
3. Restrained planarity
 N2, O3, O4, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N2 \\sim O3 \\sim O4 \\sim O5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O3A) = Uanis(O3)
Uanis(N2) = Uanis(N2A)
5. Rigid body (RIGU) restrains
 N2, O3, O4, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: N2(0.75) O3(0.75) O5(0.75) O3A(0.25) N2A(0.25) O5A(0.25)
7.a Free rotating group:
 O65(H65A,H65B), O1(H1A,H1B)
7.b Ternary CH refined with riding coordinates:
 C13(H13)
7.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C11(H11A,H11B), C12(H12A,H12B), C14(H14A,
 H14B), C17(H17A,H17B), C15(H15A,H15B), C18(H18A,H18B), C34(H34A,H34B)
7.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C60(H60), C21(H21), C6(H6), C23(H23), C62(H62), C46(H46),
 C39(H39), C61(H61), C48(H48), C44(H44), C53(H53), C58(H58), C7(H7), C42(H42),
 C40(H40), C20(H20), C24(H24), C47(H47), C54(H54), C43(H43), C56(H56), C57(H57)
7.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C35(H35A,H35B,H35C)
;
_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, -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 0.25402(2) 0.06852(2) 0.76195(2) 0.04484(11) Uani 1 1 d . . . . .
O28 O 0.10442(13) 0.25762(12) 0.85595(12) 0.0558(4) Uani 1 1 d . . . . .
O27 O 0.28866(13) 0.18943(11) 0.75821(10) 0.0453(4) Uani 1 1 d . . . . .
O33 O 0.70827(15) 0.71684(14) -0.07616(13) 0.0615(5) Uani 1 1 d . . . . .
N10 N 0.42618(15) 0.71713(14) -0.02547(13) 0.0449(4) Uani 1 1 d . . . . .
N45 N 0.27861(17) 0.03779(14) 0.87707(13) 0.0466(5) Uani 1 1 d . . . . .
N59 N 0.21352(18) 0.09205(15) 0.65383(14) 0.0509(5) Uani 1 1 d . . . . .
N63 N 0.40643(16) -0.03952(14) 0.64706(13) 0.0469(5) Uani 1 1 d . . . . .
N16 N 0.30787(16) 0.59087(14) 0.32323(13) 0.0483(5) Uani 1 1 d . . . . .
N49 N 0.16553(16) -0.02701(14) 0.80943(14) 0.0482(5) Uani 1 1 d . . . . .
N3 N 0.30179(16) 0.63823(14) 0.02786(14) 0.0482(5) Uani 1 1 d . . . . .
C26 C 0.20074(19) 0.26265(16) 0.81045(15) 0.0404(5) Uani 1 1 d . . . . .
C36 C 0.2208(2) -0.01933(16) 0.93040(16) 0.0465(5) Uani 1 1 d . . . . .
C25 C 0.22069(18) 0.36083(16) 0.81388(15) 0.0416(5) Uani 1 1 d . . . . .
C22 C 0.25027(19) 0.39268(16) 0.71496(16) 0.0430(5) Uani 1 1 d . . . . .
C37 C 0.16048(19) -0.05472(16) 0.89372(17) 0.0474(6) Uani 1 1 d . . . . .
C2 C 0.36735(19) 0.67279(16) 0.04732(16) 0.0435(5) Uani 1 1 d . . . . .
C9 C 0.39638(19) 0.70905(16) -0.09703(16) 0.0443(5) Uani 1 1 d . . . . .
C50 C 0.2833(2) 0.02490(18) 0.57487(16) 0.0492(6) Uani 1 1 d . . . . .
C4 C 0.31892(19) 0.65994(16) -0.06255(17) 0.0449(5) Uani 1 1 d . . . . .
C51 C 0.3859(2) -0.04608(18) 0.57204(16) 0.0483(6) Uani 1 1 d . . . . .
C41 C 0.2192(2) -0.04380(18) 1.01773(17) 0.0571(7) Uani 1 1 d . . . . .
C5 C 0.2733(2) 0.63897(19) -0.1193(2) 0.0589(7) Uani 1 1 d . . . . .
H5 H 0.221992 0.605679 -0.097868 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4613(2) -0.1158(2) 0.49094(18) 0.0572(7) Uani 1 1 d . . . . .
C13 C 0.3799(2) 0.66095(18) 0.13695(16) 0.0507(6) Uani 1 1 d . . . . .
H13 H 0.440793 0.684191 0.131159 0.061 Uiso 1 1 calc R U . . .
C31 C 0.5140(2) 0.75517(18) -0.03290(17) 0.0508(6) Uani 1 1 d . . . . .
H31A H 0.497026 0.781213 0.029861 0.061 Uiso 1 1 calc R U . . .
H31B H 0.513703 0.808673 -0.071557 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3187(2) 0.34129(19) 0.84091(17) 0.0528(6) Uani 1 1 d . . . . .
H29A H 0.298689 0.316850 0.901302 0.079 Uiso 1 1 calc R U . . .
H29B H 0.331756 0.401557 0.844905 0.079 Uiso 1 1 calc R U . . .
H29C H 0.386990 0.293243 0.793410 0.079 Uiso 1 1 calc R U . . .
C8 C 0.4292(2) 0.73965(18) -0.18663(17) 0.0537(6) Uani 1 1 d . . . . .
H8 H 0.481013 0.772418 -0.208971 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6300(2) 0.6758(2) -0.0764(2) 0.0580(7) Uani 1 1 d . . . . .
H32A H 0.630553 0.620635 -0.039841 0.070 Uiso 1 1 calc R U . . .
H32B H 0.650292 0.652356 -0.140907 0.070 Uiso 1 1 calc R U . . .
C60 C 0.5036(2) -0.10150(18) 0.64340(18) 0.0546(6) Uani 1 1 d . . . . .
H60 H 0.519270 -0.097033 0.694421 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1748(2) 0.4040(2) 0.67677(19) 0.0618(7) Uani 1 1 d . . . . .
H21 H 0.105671 0.395207 0.713389 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2588(3) 0.0242(2) 0.49765(18) 0.0626(7) Uani 1 1 d . . . . .
C6 C 0.3063(2) 0.6689(2) -0.2077(2) 0.0622(7) Uani 1 1 d . . . . .
H6 H 0.277245 0.654918 -0.246842 0.075 Uiso 1 1 calc R U . . .
C30 C 0.1139(2) 0.43908(19) 0.88771(18) 0.0582(6) Uani 1 1 d . . . . .
H30A H 0.052125 0.450930 0.871500 0.087 Uiso 1 1 calc R U . . .
H30B H 0.128361 0.499075 0.889284 0.087 Uiso 1 1 calc R U . . .
H30C H 0.093743 0.416719 0.949036 0.087 Uiso 1 1 calc R U . . .
C38 C 0.0993(2) -0.11420(18) 0.9450(2) 0.0607(7) Uani 1 1 d . . . . .
C23 C 0.3492(2) 0.4095(2) 0.65914(18) 0.0580(7) Uani 1 1 d . . . . .
H23 H 0.401282 0.404274 0.682809 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4181(2) 0.5365(2) 0.24396(18) 0.0618(7) Uani 1 1 d . . . . .
H11A H 0.438578 0.466652 0.250183 0.074 Uiso 1 1 calc R U . . .
H11B H 0.476390 0.558005 0.245494 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5621(2) -0.1798(2) 0.4902(2) 0.0672(8) Uani 1 1 d . . . . .
H62 H 0.615181 -0.227252 0.438060 0.081 Uiso 1 1 calc R U . . .
C46 C 0.1126(2) -0.06125(19) 0.7729(2) 0.0614(7) Uani 1 1 d . . . . .
H46 H 0.116412 -0.043734 0.714504 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0973(3) -0.1360(2) 1.0342(2) 0.0713(9) Uani 1 1 d . . . . .
H39 H 0.055670 -0.174232 1.069471 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4143(2) 0.55248(19) 0.15023(17) 0.0596(7) Uani 1 1 d . . . . .
H12A H 0.360120 0.526263 0.146998 0.072 Uiso 1 1 calc R U . . .
H12B H 0.489081 0.516536 0.098865 0.072 Uiso 1 1 calc R U . . .
C61 C 0.5827(2) -0.1728(2) 0.5661(2) 0.0649(7) Uani 1 1 d . . . . .
H61 H 0.649656 -0.215626 0.566132 0.078 Uiso 1 1 calc R U . . .
C19 C 0.2997(2) 0.4425(2) 0.52930(19) 0.0617(7) Uani 1 1 d . . . . .
C48 C 0.0440(2) -0.14772(19) 0.9033(2) 0.0700(8) Uani 1 1 d . . . . .
H48 H 0.002129 -0.187348 0.934445 0.084 Uiso 1 1 calc R U . . .
C14 C 0.2707(3) 0.71969(18) 0.22392(17) 0.0638(7) Uani 1 1 d . . . . .
H14A H 0.255021 0.789602 0.219658 0.077 Uiso 1 1 calc R U . . .
H14B H 0.207260 0.704545 0.225200 0.077 Uiso 1 1 calc R U . . .
C44 C 0.3368(2) 0.06996(19) 0.90838(19) 0.0603(7) Uani 1 1 d . . . . .
H44 H 0.377044 0.108662 0.871972 0.072 Uiso 1 1 calc R U . . .
C53 C 0.4336(3) -0.1168(2) 0.41459(19) 0.0708(8) Uani 1 1 d . . . . .
H53 H 0.482990 -0.164024 0.361558 0.085 Uiso 1 1 calc R U . . .
C58 C 0.1220(3) 0.1628(2) 0.6549(2) 0.0654(7) Uani 1 1 d . . . . .
H58 H 0.075056 0.210289 0.707918 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3821(2) 0.7195(2) -0.24046(19) 0.0634(7) Uani 1 1 d . . . . .
H7 H 0.401070 0.740174 -0.300267 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3059(2) 0.5704(2) 0.41503(17) 0.0588(7) Uani 1 1 d . . . . .
H17A H 0.231664 0.609663 0.465159 0.071 Uiso 1 1 calc R U . . .
H17B H 0.363009 0.590284 0.420994 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2802(3) 0.69646(19) 0.31533(19) 0.0665(8) Uani 1 1 d . . . . .
H15A H 0.339185 0.716967 0.316665 0.080 Uiso 1 1 calc R U . . .
H15B H 0.208261 0.733305 0.369267 0.080 Uiso 1 1 calc R U . . .
O65 O 0.1122(3) 0.5509(3) 0.3319(2) 0.1219(10) Uani 1 1 d G . . . .
H65A H 0.179295 0.513308 0.292996 0.183 Uiso 1 1 d G U . . .
H65B H 0.123004 0.594335 0.358145 0.183 Uiso 1 1 d G U . . .
C42 C 0.2811(3) -0.0080(2) 1.0483(2) 0.0707(8) Uani 1 1 d . . . . .
H42 H 0.282247 -0.022099 1.105932 0.085 Uiso 1 1 calc R U . . .
C40 C 0.1535(3) -0.1031(2) 1.0685(2) 0.0681(8) Uani 1 1 d . . . . .
H40 H 0.150170 -0.119013 1.127156 0.082 Uiso 1 1 calc R U . . .
C18 C 0.3291(3) 0.4625(2) 0.4281(2) 0.0751(8) Uani 1 1 d . . . . .
H18A H 0.285329 0.438525 0.406363 0.090 Uiso 1 1 calc R U . . .
H18B H 0.409511 0.425401 0.388410 0.090 Uiso 1 1 calc R U . . .
C20 C 0.1991(3) 0.4279(2) 0.5857(2) 0.0702(8) Uani 1 1 d . . . . .
H20 H 0.146550 0.434212 0.562371 0.084 Uiso 1 1 calc R U . . .
C24 C 0.3734(2) 0.4341(2) 0.56847(19) 0.0670(8) Uani 1 1 d . . . . .
H24 H 0.441181 0.445292 0.532808 0.080 Uiso 1 1 calc R U . . .
C47 C 0.0516(2) -0.1222(2) 0.8177(2) 0.0720(8) Uani 1 1 d . . . . .
H47 H 0.016459 -0.145243 0.789214 0.086 Uiso 1 1 calc R U . . .
C54 C 0.3381(3) -0.0513(3) 0.41748(19) 0.0767(9) Uani 1 1 d . . . . .
H54 H 0.321935 -0.054173 0.366482 0.092 Uiso 1 1 calc R U . . .
C43 C 0.3406(3) 0.0484(2) 0.9935(2) 0.0721(8) Uani 1 1 d . . . . .
H43 H 0.383051 0.071951 1.013212 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8232(2) 0.6527(2) -0.1269(2) 0.0761(8) Uani 1 1 d . . . . .
H34A H 0.840381 0.635655 -0.192165 0.091 Uiso 1 1 calc R U . . .
H34B H 0.835610 0.592437 -0.098082 0.091 Uiso 1 1 calc R U . . .
C56 C 0.1621(3) 0.0991(3) 0.5020(2) 0.0799(9) Uani 1 1 d . . . . .
H56 H 0.144035 0.101831 0.451521 0.096 Uiso 1 1 calc R U . . .
C57 C 0.0942(3) 0.1682(3) 0.5798(2) 0.0802(9) Uani 1 1 d . . . . .
H57 H 0.029763 0.218519 0.582781 0.096 Uiso 1 1 calc R U . . .
C35 C 0.8986(3) 0.7040(3) -0.1244(3) 0.0949(11) Uani 1 1 d . . . . .
H35A H 0.977112 0.664260 -0.163792 0.142 Uiso 1 1 calc R U . . .
H35B H 0.886645 0.714503 -0.060289 0.142 Uiso 1 1 calc R U . . .
H35C H 0.880740 0.766490 -0.147649 0.142 Uiso 1 1 calc R U . . .
N2 N 0.3078(4) 0.1239(5) 0.2414(3) 0.1192(18) Uani 0.75 1 d D U P A 1
O3 O 0.2135(4) 0.1127(3) 0.2635(3) 0.1121(13) Uani 0.75 1 d D U P A 1
O4 O 0.3968(3) 0.0667(4) 0.1917(2) 0.1647(16) Uani 1 1 d D U . . .
O5 O 0.3063(4) 0.2027(5) 0.2764(4) 0.163(2) Uani 0.75 1 d D U P A 1
O1 O 0.09330(17) 0.6209(2) 0.16536(16) 0.0882(7) Uani 1 1 d G . . . .
H1A H 0.156417 0.616361 0.118222 0.132 Uiso 1 1 d G U . . .
H1B H 0.039140 0.645327 0.150088 0.132 Uiso 1 1 d G U . . .
O3A O 0.2554(11) 0.0524(10) 0.2542(10) 0.1121(13) Uani 0.25 1 d D . P A 2
N2A N 0.3571(11) -0.0110(12) 0.2104(8) 0.1192(18) Uani 0.25 1 d D . P A 2
O5A O 0.3992(9) -0.1046(10) 0.1936(6) 0.112(4) Uani 0.25 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O27 Cu1 N45 91.61(7) . . ?
O27 Cu1 N59 94.33(7) . . ?
O27 Cu1 N63 105.78(6) . . ?
O27 Cu1 N49 158.87(7) . . ?
N45 Cu1 N59 172.68(8) . . ?
N45 Cu1 N63 103.50(7) . . ?
N45 Cu1 N49 81.36(8) . . ?
N59 Cu1 N63 78.99(8) . . ?
N59 Cu1 N49 91.59(8) . . ?
N49 Cu1 N63 95.25(7) . . ?
C26 O27 Cu1 112.00(13) . . ?
C32 O33 C34 112.7(2) . . ?
C2 N10 C9 106.69(18) . . ?
C2 N10 C31 127.68(19) . . ?
C9 N10 C31 125.25(18) . . ?
C36 N45 Cu1 113.20(16) . . ?
C44 N45 Cu1 128.38(17) . . ?
C44 N45 C36 118.3(2) . . ?
C50 N59 Cu1 115.48(16) . . ?
C58 N59 Cu1 126.25(18) . . ?
C58 N59 C50 118.1(2) . . ?
C51 N63 Cu1 109.22(15) . . ?
C60 N63 Cu1 132.35(17) . . ?
C60 N63 C51 118.1(2) . . ?
C11 N16 C17 112.35(19) . . ?
C11 N16 C15 109.0(2) . . ?
C17 N16 C15 110.90(19) . . ?
C37 N49 Cu1 111.53(15) . . ?
C46 N49 Cu1 130.94(18) . . ?
C46 N49 C37 117.5(2) . . ?
C2 N3 C4 105.38(18) . . ?
O28 C26 O27 123.3(2) . . ?
O28 C26 C25 121.1(2) . . ?
O27 C26 C25 115.60(18) . . ?
N45 C36 C37 117.0(2) . . ?
N45 C36 C41 122.7(2) . . ?
C41 C36 C37 120.3(2) . . ?
C22 C25 C26 106.49(17) . . ?
C22 C25 C29 112.35(18) . . ?
C29 C25 C26 107.77(17) . . ?
C30 C25 C26 110.79(18) . . ?
C30 C25 C22 110.20(19) . . ?
C30 C25 C29 109.2(2) . . ?
C21 C22 C25 119.2(2) . . ?
C23 C22 C25 124.2(2) . . ?
C23 C22 C21 116.6(2) . . ?
N49 C37 C36 116.5(2) . . ?
N49 C37 C38 123.5(2) . . ?
C38 C37 C36 120.0(2) . . ?
N10 C2 C13 123.9(2) . . ?
N3 C2 N10 112.40(19) . . ?
N3 C2 C13 123.63(19) . . ?
N10 C9 C4 105.52(18) . . ?
N10 C9 C8 132.3(2) . . ?
C8 C9 C4 122.1(2) . . ?
N59 C50 C51 117.4(2) . . ?
N59 C50 C55 122.4(2) . . ?
C55 C50 C51 120.3(2) . . ?
N3 C4 C9 110.01(19) . . ?
N3 C4 C5 130.3(2) . . ?
C9 C4 C5 119.7(2) . . ?
N63 C51 C50 117.4(2) . . ?
N63 C51 C52 123.4(2) . . ?
C52 C51 C50 119.1(2) . . ?
C36 C41 C40 117.7(3) . . ?
C42 C41 C36 117.1(2) . . ?
C42 C41 C40 125.1(3) . . ?
C4 C5 H5 121.0 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5 121.0 . . ?
C51 C52 C53 119.7(3) . . ?
C62 C52 C51 116.7(3) . . ?
C62 C52 C53 123.6(3) . . ?
C2 C13 H13 108.4 . . ?
C2 C13 C12 109.6(2) . . ?
C2 C13 C14 112.5(2) . . ?
C12 C13 H13 108.4 . . ?
C12 C13 C14 109.37(19) . . ?
C14 C13 H13 108.4 . . ?
N10 C31 H31A 109.4 . . ?
N10 C31 H31B 109.4 . . ?
N10 C31 C32 111.0(2) . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C9 C8 H8 121.4 . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 H8 121.4 . . ?
O33 C32 C31 107.4(2) . . ?
O33 C32 H32A 110.2 . . ?
O33 C32 H32B 110.2 . . ?
C31 C32 H32A 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
N63 C60 H60 118.9 . . ?
N63 C60 C61 122.3(3) . . ?
C61 C60 H60 118.9 . . ?
C22 C21 H21 119.0 . . ?
C20 C21 C22 122.0(2) . . ?
C20 C21 H21 119.0 . . ?
C50 C55 C54 117.9(3) . . ?
C56 C55 C50 117.4(3) . . ?
C56 C55 C54 124.6(3) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.7(3) . . ?
C7 C6 H6 119.2 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 C48 116.6(3) . . ?
C48 C38 C39 125.0(3) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
N16 C11 H11A 109.4 . . ?
N16 C11 H11B 109.4 . . ?
N16 C11 C12 111.0(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C52 C62 H62 120.1 . . ?
C61 C62 C52 119.8(3) . . ?
C61 C62 H62 120.1 . . ?
N49 C46 H46 118.5 . . ?
N49 C46 C47 123.1(3) . . ?
C47 C46 H46 118.5 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(2) . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.8(3) . . ?
C62 C61 H61 120.1 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C24 116.9(2) . . ?
C24 C19 C18 122.2(3) . . ?
C38 C48 H48 120.0 . . ?
C47 C48 C38 119.9(3) . . ?
C47 C48 H48 120.0 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 111.7(2) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
N45 C44 H44 118.7 . . ?
N45 C44 C43 122.6(3) . . ?
C43 C44 H44 118.7 . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 H53 119.4 . . ?
N59 C58 H58 118.7 . . ?
N59 C58 C57 122.6(3) . . ?
C57 C58 H58 118.7 . . ?
C8 C7 C6 121.4(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
N16 C17 H17A 109.0 . . ?
N16 C17 H17B 109.0 . . ?
N16 C17 C18 112.8(2) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
N16 C15 C14 111.2(2) . . ?
N16 C15 H15A 109.4 . . ?
N16 C15 H15B 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
H65A O65 H65B 104.5 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C41 C40 H40 119.1 . . ?
C39 C40 C41 121.9(3) . . ?
C39 C40 H40 119.1 . . ?
C19 C18 C17 114.1(2) . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C21 C20 H20 119.5 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.5 . . ?
C23 C24 H24 119.0 . . ?
C19 C24 C23 121.9(2) . . ?
C19 C24 H24 119.0 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C55 C54 H54 119.1 . . ?
C53 C54 C55 121.8(3) . . ?
C53 C54 H54 119.1 . . ?
C44 C43 H43 120.3 . . ?
C42 C43 C44 119.4(3) . . ?
C42 C43 H43 120.3 . . ?
O33 C34 H34A 110.0 . . ?
O33 C34 H34B 110.0 . . ?
O33 C34 C35 108.3(3) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(3) . . ?
C57 C56 H56 119.9 . . ?
C58 C57 H57 120.4 . . ?
C56 C57 C58 119.2(3) . . ?
C56 C57 H57 120.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 N2 O5 118.6(6) . . ?
O4 N2 O3 124.5(7) . . ?
O4 N2 O5 116.9(6) . . ?
H1A O1 H1B 109.4 . . ?
O3A N2A O4 88.2(13) . . ?
O5A N2A O4 137.4(12) . . ?
O5A N2A O3A 134.3(17) . . ?
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 O27 1.9614(15) . ?
Cu1 N45 1.9983(19) . ?
Cu1 N59 2.002(2) . ?
Cu1 N63 2.204(2) . ?
Cu1 N49 2.0639(19) . ?
O28 C26 1.239(2) . ?
O27 C26 1.271(3) . ?
O33 C32 1.405(3) . ?
O33 C34 1.414(3) . ?
N10 C2 1.372(3) . ?
N10 C9 1.381(3) . ?
N10 C31 1.460(3) . ?
N45 C36 1.359(3) . ?
N45 C44 1.317(3) . ?
N59 C50 1.357(3) . ?
N59 C58 1.333(3) . ?
N63 C51 1.345(3) . ?
N63 C60 1.326(3) . ?
N16 C11 1.457(3) . ?
N16 C17 1.458(3) . ?
N16 C15 1.464(3) . ?
N49 C37 1.354(3) . ?
N49 C46 1.324(3) . ?
N3 C2 1.318(3) . ?
N3 C4 1.383(3) . ?
C26 C25 1.547(3) . ?
C36 C37 1.426(3) . ?
C36 C41 1.403(3) . ?
C25 C22 1.528(3) . ?
C25 C29 1.535(3) . ?
C25 C30 1.518(3) . ?
C22 C21 1.385(3) . ?
C22 C23 1.371(3) . ?
C37 C38 1.401(3) . ?
C2 C13 1.495(3) . ?
C9 C4 1.392(3) . ?
C9 C8 1.390(3) . ?
C50 C51 1.436(3) . ?
C50 C55 1.401(3) . ?
C4 C5 1.393(3) . ?
C51 C52 1.404(3) . ?
C41 C42 1.386(4) . ?
C41 C40 1.433(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.369(4) . ?
C52 C62 1.393(4) . ?
C52 C53 1.417(4) . ?
C13 H13 0.9800 . ?
C13 C12 1.520(3) . ?
C13 C14 1.520(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.497(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C8 H8 0.9300 . ?
C8 C7 1.365(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C60 H60 0.9300 . ?
C60 C61 1.387(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.384(3) . ?
C55 C54 1.444(4) . ?
C55 C56 1.392(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C38 C39 1.421(4) . ?
C38 C48 1.405(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.509(3) . ?
C62 H62 0.9300 . ?
C62 C61 1.361(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.391(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.329(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C61 H61 0.9300 . ?
C19 C18 1.508(3) . ?
C19 C20 1.376(4) . ?
C19 C24 1.381(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.355(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(3) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.332(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.389(4) . ?
C7 H7 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.516(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O65 H65A 0.8526 . ?
O65 H65B 0.8526 . ?
C42 H42 0.9300 . ?
C42 C43 1.371(4) . ?
C40 H40 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20 0.9300 . ?
C24 H24 0.9300 . ?
C47 H47 0.9300 . ?
C54 H54 0.9300 . ?
C43 H43 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.489(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.358(5) . ?
C57 H57 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N2 O3 1.268(6) . ?
N2 O4 1.160(5) . ?
N2 O5 1.277(7) . ?
O4 N2A 1.383(17) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8505 . ?
O3A N2A 1.282(11) . ?
N2A O5A 1.271(12) . ?
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 O27 C26 O28 -1.8(3) . . . . ?
Cu1 O27 C26 C25 178.51(13) . . . . ?
Cu1 N45 C36 C37 4.9(3) . . . . ?
Cu1 N45 C36 C41 -175.28(18) . . . . ?
Cu1 N45 C44 C43 175.3(2) . . . . ?
Cu1 N59 C50 C51 -8.7(3) . . . . ?
Cu1 N59 C50 C55 172.19(18) . . . . ?
Cu1 N59 C58 C57 -173.5(2) . . . . ?
Cu1 N63 C51 C50 9.3(2) . . . . ?
Cu1 N63 C51 C52 -173.14(18) . . . . ?
Cu1 N63 C60 C61 171.34(18) . . . . ?
Cu1 N49 C37 C36 -3.6(2) . . . . ?
Cu1 N49 C37 C38 175.79(18) . . . . ?
Cu1 N49 C46 C47 -176.7(2) . . . . ?
O28 C26 C25 C22 -112.2(2) . . . . ?
O28 C26 C25 C29 127.0(2) . . . . ?
O28 C26 C25 C30 7.6(3) . . . . ?
O27 C26 C25 C22 67.4(2) . . . . ?
O27 C26 C25 C29 -53.3(2) . . . . ?
O27 C26 C25 C30 -172.72(19) . . . . ?
N10 C2 C13 C12 -123.3(2) . . . . ?
N10 C2 C13 C14 114.8(3) . . . . ?
N10 C9 C4 N3 -0.1(2) . . . . ?
N10 C9 C4 C5 -179.2(2) . . . . ?
N10 C9 C8 C7 -179.9(2) . . . . ?
N10 C31 C32 O33 -176.82(19) . . . . ?
N45 C36 C37 N49 -0.7(3) . . . . ?
N45 C36 C37 C38 179.8(2) . . . . ?
N45 C36 C41 C42 -0.7(4) . . . . ?
N45 C36 C41 C40 178.9(2) . . . . ?
N45 C44 C43 C42 -0.5(4) . . . . ?
N59 C50 C51 N63 -1.3(3) . . . . ?
N59 C50 C51 C52 -179.0(2) . . . . ?
N59 C50 C55 C54 -179.3(2) . . . . ?
N59 C50 C55 C56 3.5(4) . . . . ?
N59 C58 C57 C56 0.1(5) . . . . ?
N63 C51 C52 C62 -0.5(3) . . . . ?
N63 C51 C52 C53 -179.3(2) . . . . ?
N63 C60 C61 C62 0.8(4) . . . . ?
N16 C11 C12 C13 57.7(3) . . . . ?
N16 C17 C18 C19 -165.8(2) . . . . ?
N49 C37 C38 C39 -178.1(2) . . . . ?
N49 C37 C38 C48 1.8(4) . . . . ?
N49 C46 C47 C48 0.7(4) . . . . ?
N3 C2 C13 C12 53.9(3) . . . . ?
N3 C2 C13 C14 -68.0(3) . . . . ?
N3 C4 C5 C6 -179.4(2) . . . . ?
C26 C25 C22 C21 56.2(3) . . . . ?
C26 C25 C22 C23 -122.5(2) . . . . ?
C36 N45 C44 C43 -0.5(4) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C36 C37 C38 C48 -178.8(2) . . . . ?
C36 C41 C42 C43 -0.3(4) . . . . ?
C36 C41 C40 C39 1.3(4) . . . . ?
C25 C22 C21 C20 -176.7(2) . . . . ?
C25 C22 C23 C24 177.1(2) . . . . ?
C22 C21 C20 C19 -0.6(5) . . . . ?
C22 C23 C24 C19 -0.3(4) . . . . ?
C37 N49 C46 C47 1.0(4) . . . . ?
C37 C36 C41 C42 179.1(2) . . . . ?
C37 C36 C41 C40 -1.3(3) . . . . ?
C37 C38 C39 C40 -1.4(4) . . . . ?
C37 C38 C48 C47 0.1(4) . . . . ?
C2 N10 C9 C4 0.5(2) . . . . ?
C2 N10 C9 C8 -179.7(2) . . . . ?
C2 N10 C31 C32 87.2(3) . . . . ?
C2 N3 C4 C9 -0.3(3) . . . . ?
C2 N3 C4 C5 178.6(2) . . . . ?
C2 C13 C12 C11 -174.9(2) . . . . ?
C2 C13 C14 C15 172.6(2) . . . . ?
C9 N10 C2 N3 -0.7(3) . . . . ?
C9 N10 C2 C13 176.8(2) . . . . ?
C9 N10 C31 C32 -84.7(3) . . . . ?
C9 C4 C5 C6 -0.6(3) . . . . ?
C9 C8 C7 C6 -1.3(4) . . . . ?
C50 N59 C58 C57 2.0(4) . . . . ?
C50 C51 C52 C62 177.0(2) . . . . ?
C50 C51 C52 C53 -1.7(3) . . . . ?
C50 C55 C54 C53 -2.1(4) . . . . ?
C50 C55 C56 C57 -1.3(4) . . . . ?
C4 N3 C2 N10 0.6(3) . . . . ?
C4 N3 C2 C13 -176.9(2) . . . . ?
C4 C9 C8 C7 0.0(4) . . . . ?
C4 C5 C6 C7 -0.6(4) . . . . ?
C51 N63 C60 C61 -1.0(3) . . . . ?
C51 C50 C55 C54 1.7(4) . . . . ?
C51 C50 C55 C56 -175.6(2) . . . . ?
C51 C52 C62 C61 0.3(4) . . . . ?
C51 C52 C53 C54 1.4(4) . . . . ?
C41 C36 C37 N49 179.4(2) . . . . ?
C41 C36 C37 C38 0.0(3) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C5 C6 C7 C8 1.6(4) . . . . ?
C52 C62 C61 C60 -0.4(4) . . . . ?
C52 C53 C54 C55 0.5(5) . . . . ?
C13 C14 C15 N16 -57.0(3) . . . . ?
C31 N10 C2 N3 -173.8(2) . . . . ?
C31 N10 C2 C13 3.7(4) . . . . ?
C31 N10 C9 C4 173.8(2) . . . . ?
C31 N10 C9 C8 -6.4(4) . . . . ?
C29 C25 C22 C21 173.9(2) . . . . ?
C29 C25 C22 C23 -4.7(3) . . . . ?
C8 C9 C4 N3 180.0(2) . . . . ?
C8 C9 C4 C5 1.0(3) . . . . ?
C32 O33 C34 C35 178.5(2) . . . . ?
C60 N63 C51 C50 -176.75(19) . . . . ?
C60 N63 C51 C52 0.8(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C55 C50 C51 N63 177.9(2) . . . . ?
C55 C50 C51 C52 0.2(3) . . . . ?
C55 C56 C57 C58 -0.4(5) . . . . ?
C30 C25 C22 C21 -64.1(3) . . . . ?
C30 C25 C22 C23 117.3(3) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C38 C48 C47 C46 -1.3(4) . . . . ?
C23 C22 C21 C20 2.0(4) . . . . ?
C11 N16 C17 C18 -60.3(3) . . . . ?
C11 N16 C15 C14 61.3(3) . . . . ?
C62 C52 C53 C54 -177.3(3) . . . . ?
C46 N49 C37 C36 178.2(2) . . . . ?
C46 N49 C37 C38 -2.3(3) . . . . ?
C39 C38 C48 C47 179.9(3) . . . . ?
C12 C13 C14 C15 50.6(3) . . . . ?
C48 C38 C39 C40 178.8(3) . . . . ?
C14 C13 C12 C11 -51.2(3) . . . . ?
C44 N45 C36 C37 -178.7(2) . . . . ?
C44 N45 C36 C41 1.1(3) . . . . ?
C53 C52 C62 C61 179.0(3) . . . . ?
C58 N59 C50 C51 175.3(2) . . . . ?
C58 N59 C50 C55 -3.8(3) . . . . ?
C17 N16 C11 C12 175.2(2) . . . . ?
C17 N16 C15 C14 -174.5(2) . . . . ?
C15 N16 C11 C12 -61.5(3) . . . . ?
C15 N16 C17 C18 177.5(2) . . . . ?
C42 C41 C40 C39 -179.1(3) . . . . ?
C40 C41 C42 C43 -179.8(3) . . . . ?
C18 C19 C20 C21 176.3(3) . . . . ?
C18 C19 C24 C23 -175.8(3) . . . . ?
C20 C19 C18 C17 100.1(3) . . . . ?
C20 C19 C24 C23 1.8(4) . . . . ?
C24 C19 C18 C17 -82.4(4) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
C54 C55 C56 C57 -178.4(3) . . . . ?
C34 O33 C32 C31 -172.2(2) . . . . ?
C56 C55 C54 C53 175.0(3) . . . . ?
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 -0.953 0.500 379.9 84.5 '8 H2O'
