#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:19:52 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/12/1571243.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_1571243
loop_
_publ_author_name
'Gerz, Isabelle'
'Aunan, Erlend S.'
'Finelli, Valeria'
'Abu Rasheed, Mouhammad'
'Deplano, Gabriele'
'Cortez S P, Rafael'
'Schmidtke, Inga L.'
'Wragg, David S.'
'Signorile, Matteo'
'Hylland, Knut T.'
'Borfecchia, Elisa'
'Lillerud, Karl Petter'
'Bordiga, Silvia'
'Olsbye, Unni'
'Amedjkouh, Mohamed'
_publ_section_title
;
 Enabling a bioinspired N,N,N-copper coordination
 motif through spatial control in UiO-67: synthesis and reactivity.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8141
_journal_page_last               8153
_journal_paper_doi               10.1039/d3dt03096b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H36 Cu N8 O8'
_chemical_formula_sum            'C38 H36 Cu N8 O8'
_chemical_formula_weight         796.29
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-05 deposited with the CCDC.	2024-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                95.020(7)
_cell_angle_beta                 91.808(9)
_cell_angle_gamma                100.397(9)
_cell_formula_units_Z            2
_cell_length_a                   7.0232(12)
_cell_length_b                   13.372(2)
_cell_length_c                   20.612(3)
_cell_measurement_reflns_used    2625
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.64
_cell_volume                     1894.5(5)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2019)'
_computing_data_collection       'Bruker Apex 3, Bruker 2019'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17194
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.035
_diffrn_reflns_theta_max         21.035
_diffrn_reflns_theta_min         1.764
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0909 before and 0.0592 after correction.
The Ratio of minimum to maximum transmission is 0.8824.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       needle
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         4059
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.1064
_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)+(0.0544P)²+27.8398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3176
_reflns_number_total             4059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03096b2.cif
_cod_data_source_block           mo_rc108_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571241--1571243.cif.'
_cod_database_code               1571243
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C25) = Uanis(C26) = Uanis(C27) = Uanis(C28) = Uanis(C29) = Uanis(C30) =
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34) = Uanis(C10) = Uanis(C9) =
Uanis(C24) = Uanis(C14) = Uanis(C13) = Uanis(C12) = Uanis(C11) = Uanis(C15) =
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19)
Uanis(C35) = Uanis(C22) = Uanis(C37) = Uanis(C20)
Uanis(C8) = Uanis(C7)
Uanis(O5) = Uanis(O3) = Uanis(O1) = Uanis(O7)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N7(H7), C1(H1), C2(H2), C4(H4A), C5(H5A), C10(H10),
 C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C25(H25), C27(H27), C28(H28),
  C31(H31), C32(H32), C34(H34)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C38(H38A,H38B,
 H38C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2023-12-06
_olex2_date_sample_submission    2023-12-05
_olex2_exptl_crystal_mounting_method
'Frozen on a Mitegen cryoloop using Paretone oil.'
_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 0.5440(2) 0.65469(11) 0.36587(7) 0.0298(5) Uani 1 1 d . . . . .
O1 O 0.7847(10) 0.9401(5) 0.0852(4) 0.0257(10) Uani 1 1 d . . . . .
O2 O 0.7096(12) 0.8639(6) -0.0165(3) 0.034(2) Uani 1 1 d . . . . .
O3 O 0.6413(10) 0.2297(5) 0.3194(4) 0.0257(10) Uani 1 1 d . . . . .
O4 O 0.5967(12) 0.1214(5) 0.2278(4) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.0859(10) 0.1084(5) 0.3526(4) 0.0257(10) Uani 1 1 d . . . . .
O6 O 0.1296(11) 0.0160(5) 0.2604(4) 0.031(2) Uani 1 1 d . . . . .
O7 O 0.2868(10) 0.8335(5) 0.1285(4) 0.0257(10) Uani 1 1 d . . . . .
O8 O 0.2073(11) 0.7612(5) 0.0250(3) 0.031(2) Uani 1 1 d . . . . .
N1 N 0.5348(12) 0.7713(6) 0.3248(4) 0.020(2) Uani 1 1 d . . . . .
N2 N 0.5422(16) 0.5317(7) 0.4010(4) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.4242(14) 0.8957(7) 0.2838(4) 0.026(2) Uani 1 1 d . . . . .
H3 H 0.346281 0.937842 0.274898 0.031 Uiso 1 1 calc R U . . .
N4 N 0.6319(19) 0.4059(8) 0.4456(5) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.707609 0.368418 0.462772 0.054 Uiso 1 1 calc R U . . .
N5 N 0.1635(14) 0.4677(7) 0.3108(4) 0.032(3) Uani 1 1 d . . . . .
H5 H 0.156004 0.524657 0.293294 0.038 Uiso 1 1 calc R U . . .
N6 N 0.2548(13) 0.5631(6) 0.2053(4) 0.026(2) Uani 1 1 d . . . . .
N7 N 0.8282(12) 0.6828(6) 0.2345(4) 0.020(2) Uani 1 1 d . . . . .
H7 H 0.842817 0.627306 0.252513 0.023 Uiso 1 1 calc R U . . .
N8 N 0.6922(12) 0.4847(6) 0.2269(4) 0.017(2) Uani 1 1 d . . . . .
C1 C 0.3870(17) 0.8209(8) 0.3229(5) 0.027(3) Uani 1 1 d . U . . .
H1 H 0.271980 0.805255 0.345879 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6028(18) 0.8960(8) 0.2601(5) 0.024(3) Uani 1 1 d . U . . .
H2 H 0.665850 0.941562 0.231323 0.028 Uiso 1 1 calc R U . . .
C3 C 0.6741(16) 0.8190(8) 0.2854(5) 0.022(3) Uani 1 1 d . U . . .
C4 C 0.690(2) 0.4979(10) 0.4260(5) 0.042(4) Uani 1 1 d . U . . .
H4A H 0.820299 0.534044 0.429457 0.050 Uiso 1 1 calc R U . . .
C5 C 0.436(3) 0.3785(10) 0.4349(6) 0.045(4) Uani 1 1 d . U . . .
H5A H 0.355458 0.317590 0.445248 0.054 Uiso 1 1 calc R U . . .
C6 C 0.381(2) 0.4586(9) 0.4058(5) 0.037(3) Uani 1 1 d . U . . .
C7 C 0.8585(16) 0.7807(8) 0.2757(5) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.950860 0.832093 0.255188 0.029 Uiso 1 1 calc R U . . .
H7B H 0.916636 0.771552 0.318713 0.029 Uiso 1 1 calc R U . . .
C8 C 0.1828(16) 0.4701(8) 0.3817(5) 0.024(2) Uani 1 1 d . . . . .
H8A H 0.085758 0.414297 0.396260 0.029 Uiso 1 1 calc R U . . .
H8B H 0.154301 0.535596 0.401462 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7783(15) 0.6748(8) 0.1695(5) 0.0198(6) Uani 1 1 d . . . . .
C10 C 0.7852(15) 0.7642(8) 0.1380(5) 0.0198(6) Uani 1 1 d . . . . .
H10 H 0.823333 0.828472 0.162804 0.024 Uiso 1 1 calc R U . . .
C11 C 0.7385(15) 0.7618(8) 0.0726(5) 0.0198(6) Uani 1 1 d . . . . .
C12 C 0.6739(14) 0.6677(7) 0.0359(5) 0.0198(6) Uani 1 1 d . . . . .
H12 H 0.637024 0.664763 -0.009076 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6651(14) 0.5802(8) 0.0665(5) 0.0198(6) Uani 1 1 d . . . . .
H13 H 0.623963 0.516481 0.041291 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7132(15) 0.5795(8) 0.1324(5) 0.0198(6) Uani 1 1 d . . . . .
C15 C 0.6879(15) 0.4794(8) 0.1619(5) 0.0198(6) Uani 1 1 d . . . . .
C16 C 0.6688(14) 0.3848(7) 0.1237(5) 0.0198(6) Uani 1 1 d . . . . .
H16 H 0.671308 0.382460 0.077574 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6470(14) 0.2980(8) 0.1535(5) 0.0198(6) Uani 1 1 d . . . . .
H17 H 0.630576 0.233890 0.128126 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6485(15) 0.3016(8) 0.2205(5) 0.0198(6) Uani 1 1 d . . . . .
C19 C 0.6713(14) 0.3963(7) 0.2551(5) 0.0198(6) Uani 1 1 d . . . . .
H19 H 0.672474 0.399508 0.301360 0.024 Uiso 1 1 calc R U . . .
C20 C 0.7449(15) 0.8600(8) 0.0410(6) 0.0221(14) Uani 1 1 d . . . . .
C21 C 0.7960(19) 1.0427(9) 0.0627(6) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.904714 1.056338 0.034153 0.063 Uiso 1 1 calc R U . . .
H21B H 0.815633 1.094026 0.100469 0.063 Uiso 1 1 calc R U . . .
H21C H 0.675015 1.045946 0.038636 0.063 Uiso 1 1 calc R U . . .
C22 C 0.6272(15) 0.2074(9) 0.2547(5) 0.0221(14) Uani 1 1 d . . . . .
C23 C 0.6212(18) 0.1443(9) 0.3588(6) 0.036(3) Uani 1 1 d . . . . .
H23A H 0.709276 0.098689 0.344195 0.055 Uiso 1 1 calc R U . . .
H23B H 0.487352 0.106771 0.354238 0.055 Uiso 1 1 calc R U . . .
H23C H 0.653430 0.169537 0.404620 0.055 Uiso 1 1 calc R U . . .
C24 C 0.1565(15) 0.3788(8) 0.2705(5) 0.0198(6) Uani 1 1 d . . . . .
C25 C 0.1346(14) 0.2850(7) 0.2970(5) 0.0198(6) Uani 1 1 d . . . . .
H25 H 0.121590 0.283191 0.342626 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1315(15) 0.1949(8) 0.2585(5) 0.0198(6) Uani 1 1 d . . . . .
C27 C 0.1453(14) 0.1941(8) 0.1914(5) 0.0198(6) Uani 1 1 d . . . . .
H27 H 0.140908 0.131783 0.164946 0.024 Uiso 1 1 calc R U . . .
C28 C 0.1652(14) 0.2847(7) 0.1644(5) 0.0198(6) Uani 1 1 d . . . . .
H28 H 0.176861 0.284313 0.118633 0.024 Uiso 1 1 calc R U . . .
C29 C 0.1694(15) 0.3793(8) 0.2016(5) 0.0198(6) Uani 1 1 d . . . . .
C30 C 0.1895(15) 0.4736(8) 0.1689(5) 0.0198(6) Uani 1 1 d . . . . .
C31 C 0.1453(14) 0.4743(8) 0.1025(5) 0.0198(6) Uani 1 1 d . . . . .
H31 H 0.101539 0.411546 0.076572 0.024 Uiso 1 1 calc R U . . .
C32 C 0.1642(14) 0.5648(7) 0.0738(5) 0.0198(6) Uani 1 1 d . . . . .
H32 H 0.134527 0.564684 0.028515 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2274(15) 0.6559(8) 0.1123(5) 0.0198(6) Uani 1 1 d . . . . .
C34 C 0.2676(15) 0.6501(8) 0.1776(5) 0.0198(6) Uani 1 1 d . . . . .
H34 H 0.307043 0.712247 0.204541 0.024 Uiso 1 1 calc R U . . .
C35 C 0.1116(15) 0.0972(8) 0.2893(5) 0.0221(14) Uani 1 1 d . . . . .
C36 C 0.0652(19) 0.0201(8) 0.3873(6) 0.040(3) Uani 1 1 d . . . . .
H36A H -0.050582 -0.028603 0.370136 0.060 Uiso 1 1 calc R U . . .
H36B H 0.052102 0.039652 0.433656 0.060 Uiso 1 1 calc R U . . .
H36C H 0.179734 -0.011689 0.382044 0.060 Uiso 1 1 calc R U . . .
C37 C 0.2375(15) 0.7531(8) 0.0822(6) 0.0221(14) Uani 1 1 d . . . . .
C38 C 0.3010(19) 0.9353(9) 0.1080(6) 0.038(3) Uani 1 1 d . . . . .
H38A H 0.385954 0.942921 0.071298 0.057 Uiso 1 1 calc R U . . .
H38B H 0.354713 0.985775 0.144383 0.057 Uiso 1 1 calc R U . . .
H38C H 0.171761 0.946231 0.094577 0.057 Uiso 1 1 calc R U . . .
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
N1 Cu1 N2 175.3(4) . . ?
C20 O1 C21 118.0(9) . . ?
C22 O3 C23 116.8(8) . . ?
C35 O5 C36 118.0(9) . . ?
C37 O7 C38 117.8(8) . . ?
C1 N1 Cu1 126.5(8) . . ?
C1 N1 C3 106.8(9) . . ?
C3 N1 Cu1 126.6(7) . . ?
C4 N2 Cu1 127.8(10) . . ?
C4 N2 C6 107.1(10) . . ?
C6 N2 Cu1 125.2(8) . . ?
C1 N3 H3 125.7 . . ?
C1 N3 C2 108.6(9) . . ?
C2 N3 H3 125.7 . . ?
C4 N4 H4 125.4 . . ?
C4 N4 C5 109.3(11) . . ?
C5 N4 H4 125.4 . . ?
C8 N5 H5 119.0 . . ?
C24 N5 H5 119.0 . . ?
C24 N5 C8 122.0(8) . . ?
C34 N6 C30 119.2(9) . . ?
C7 N7 H7 118.6 . . ?
C9 N7 H7 118.6 . . ?
C9 N7 C7 122.8(8) . . ?
C15 N8 C19 117.8(9) . . ?
N1 C1 N3 109.9(10) . . ?
N1 C1 H1 125.0 . . ?
N3 C1 H1 125.0 . . ?
N3 C2 H2 126.4 . . ?
C3 C2 N3 107.2(10) . . ?
C3 C2 H2 126.4 . . ?
N1 C3 C7 120.6(9) . . ?
C2 C3 N1 107.5(10) . . ?
C2 C3 C7 131.8(11) . . ?
N2 C4 N4 110.1(13) . . ?
N2 C4 H4A 124.9 . . ?
N4 C4 H4A 124.9 . . ?
N4 C5 H5A 127.6 . . ?
N4 C5 C6 104.9(12) . . ?
C6 C5 H5A 127.6 . . ?
N2 C6 C5 108.6(12) . . ?
N2 C6 C8 122.5(10) . . ?
C5 C6 C8 128.9(13) . . ?
N7 C7 C3 112.0(9) . . ?
N7 C7 H7A 109.2 . . ?
N7 C7 H7B 109.2 . . ?
C3 C7 H7A 109.2 . . ?
C3 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N5 C8 C6 113.0(9) . . ?
N5 C8 H8A 109.0 . . ?
N5 C8 H8B 109.0 . . ?
C6 C8 H8A 109.0 . . ?
C6 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N7 C9 C10 119.0(10) . . ?
N7 C9 C14 122.8(9) . . ?
C10 C9 C14 118.2(10) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(10) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 119.7(9) . . ?
C10 C11 C20 120.3(10) . . ?
C12 C11 C20 119.8(9) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(10) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.5(10) . . ?
C14 C13 H13 118.2 . . ?
C9 C14 C15 122.8(9) . . ?
C13 C14 C9 118.0(9) . . ?
C13 C14 C15 119.2(9) . . ?
N8 C15 C14 116.1(9) . . ?
N8 C15 C16 121.3(9) . . ?
C16 C15 C14 122.5(10) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(10) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(10) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 117.7(9) . . ?
C17 C18 C22 121.6(10) . . ?
C19 C18 C22 120.7(10) . . ?
N8 C19 C18 123.5(10) . . ?
N8 C19 H19 118.2 . . ?
C18 C19 H19 118.2 . . ?
O1 C20 C11 110.7(9) . . ?
O2 C20 O1 125.1(10) . . ?
O2 C20 C11 124.1(10) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C22 C18 111.1(9) . . ?
O4 C22 O3 124.2(10) . . ?
O4 C22 C18 124.6(10) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 119.9(10) . . ?
N5 C24 C29 121.9(9) . . ?
C25 C24 C29 118.2(10) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(10) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C27 120.9(9) . . ?
C25 C26 C35 119.4(10) . . ?
C27 C26 C35 119.6(10) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.4(10) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 118.5 . . ?
C27 C28 C29 123.0(10) . . ?
C29 C28 H28 118.5 . . ?
C24 C29 C30 122.4(9) . . ?
C28 C29 C24 117.8(9) . . ?
C28 C29 C30 119.8(10) . . ?
N6 C30 C29 117.9(9) . . ?
N6 C30 C31 119.2(9) . . ?
C31 C30 C29 122.9(10) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(10) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.8(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C37 118.7(10) . . ?
C34 C33 C32 117.3(9) . . ?
C34 C33 C37 123.8(10) . . ?
N6 C34 C33 124.3(10) . . ?
N6 C34 H34 117.9 . . ?
C33 C34 H34 117.9 . . ?
O5 C35 C26 113.0(9) . . ?
O6 C35 O5 123.0(10) . . ?
O6 C35 C26 123.8(10) . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 C33 110.0(9) . . ?
O8 C37 O7 124.3(9) . . ?
O8 C37 C33 125.7(10) . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 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 N1 1.849(8) . ?
Cu1 N2 1.852(9) . ?
O1 C20 1.328(13) . ?
O1 C21 1.476(13) . ?
O2 C20 1.210(12) . ?
O3 C22 1.338(13) . ?
O3 C23 1.447(13) . ?
O4 C22 1.211(13) . ?
O5 C35 1.320(12) . ?
O5 C36 1.422(13) . ?
O6 C35 1.221(13) . ?
O7 C37 1.361(13) . ?
O7 C38 1.448(13) . ?
O8 C37 1.209(12) . ?
N1 C1 1.329(14) . ?
N1 C3 1.393(13) . ?
N2 C4 1.315(15) . ?
N2 C6 1.366(16) . ?
N3 H3 0.8800 . ?
N3 C1 1.333(13) . ?
N3 C2 1.359(14) . ?
N4 H4 0.8800 . ?
N4 C4 1.327(16) . ?
N4 C5 1.361(18) . ?
N5 H5 0.8800 . ?
N5 C8 1.459(13) . ?
N5 C24 1.383(13) . ?
N6 C30 1.352(13) . ?
N6 C34 1.330(13) . ?
N7 H7 0.8800 . ?
N7 C7 1.474(13) . ?
N7 C9 1.364(13) . ?
N8 C15 1.336(13) . ?
N8 C19 1.349(12) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.358(15) . ?
C3 C7 1.489(15) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C5 C6 1.380(16) . ?
C6 C8 1.504(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.403(14) . ?
C9 C14 1.419(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(14) . ?
C11 C12 1.402(14) . ?
C11 C20 1.511(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(14) . ?
C14 C15 1.501(14) . ?
C15 C16 1.412(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.347(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(14) . ?
C18 C19 1.379(14) . ?
C18 C22 1.484(15) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.398(14) . ?
C24 C29 1.426(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(14) . ?
C26 C27 1.388(14) . ?
C26 C35 1.489(15) . ?
C27 H27 0.9500 . ?
C27 C28 1.364(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(14) . ?
C29 C30 1.468(14) . ?
C30 C31 1.396(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(14) . ?
C33 C34 1.378(14) . ?
C33 C37 1.480(15) . ?
C34 H34 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 N1 C1 N3 -174.1(7) . . . . ?
Cu1 N1 C3 C2 174.3(7) . . . . ?
Cu1 N1 C3 C7 -3.7(14) . . . . ?
Cu1 N2 C4 N4 -179.4(8) . . . . ?
Cu1 N2 C6 C5 -179.5(8) . . . . ?
Cu1 N2 C6 C8 0.7(15) . . . . ?
N1 C3 C7 N7 71.7(12) . . . . ?
N2 C6 C8 N5 67.8(14) . . . . ?
N3 C2 C3 N1 0.3(12) . . . . ?
N3 C2 C3 C7 178.0(11) . . . . ?
N4 C5 C6 N2 -1.2(13) . . . . ?
N4 C5 C6 C8 178.6(11) . . . . ?
N5 C24 C25 C26 -178.5(10) . . . . ?
N5 C24 C29 C28 178.6(10) . . . . ?
N5 C24 C29 C30 -0.4(16) . . . . ?
N6 C30 C31 C32 -1.1(15) . . . . ?
N7 C9 C10 C11 179.5(9) . . . . ?
N7 C9 C14 C13 179.7(10) . . . . ?
N7 C9 C14 C15 1.8(16) . . . . ?
N8 C15 C16 C17 2.6(15) . . . . ?
C1 N1 C3 C2 -0.8(12) . . . . ?
C1 N1 C3 C7 -178.8(10) . . . . ?
C1 N3 C2 C3 0.3(12) . . . . ?
C2 N3 C1 N1 -0.8(12) . . . . ?
C2 C3 C7 N7 -105.7(13) . . . . ?
C3 N1 C1 N3 1.0(12) . . . . ?
C4 N2 C6 C5 0.2(13) . . . . ?
C4 N2 C6 C8 -179.6(10) . . . . ?
C4 N4 C5 C6 1.8(13) . . . . ?
C5 N4 C4 N2 -1.7(14) . . . . ?
C5 C6 C8 N5 -112.0(13) . . . . ?
C6 N2 C4 N4 0.9(13) . . . . ?
C7 N7 C9 C10 10.2(15) . . . . ?
C7 N7 C9 C14 -167.6(10) . . . . ?
C8 N5 C24 C25 11.0(15) . . . . ?
C8 N5 C24 C29 -169.6(10) . . . . ?
C9 N7 C7 C3 69.3(12) . . . . ?
C9 C10 C11 C12 2.7(16) . . . . ?
C9 C10 C11 C20 179.1(10) . . . . ?
C9 C14 C15 N8 13.0(15) . . . . ?
C9 C14 C15 C16 -164.4(10) . . . . ?
C10 C9 C14 C13 1.8(15) . . . . ?
C10 C9 C14 C15 -176.0(10) . . . . ?
C10 C11 C12 C13 -2.0(15) . . . . ?
C10 C11 C20 O1 -4.7(14) . . . . ?
C10 C11 C20 O2 178.5(10) . . . . ?
C11 C12 C13 C14 1.4(16) . . . . ?
C12 C11 C20 O1 171.6(9) . . . . ?
C12 C11 C20 O2 -5.2(16) . . . . ?
C12 C13 C14 C9 -1.3(16) . . . . ?
C12 C13 C14 C15 176.6(10) . . . . ?
C13 C14 C15 N8 -164.8(9) . . . . ?
C13 C14 C15 C16 17.8(15) . . . . ?
C14 C9 C10 C11 -2.6(16) . . . . ?
C14 C15 C16 C17 179.8(10) . . . . ?
C15 N8 C19 C18 0.8(15) . . . . ?
C15 C16 C17 C18 -1.7(16) . . . . ?
C16 C17 C18 C19 0.5(15) . . . . ?
C16 C17 C18 C22 -179.3(10) . . . . ?
C17 C18 C19 N8 0.0(16) . . . . ?
C17 C18 C22 O3 177.3(9) . . . . ?
C17 C18 C22 O4 -4.2(17) . . . . ?
C19 N8 C15 C14 -179.5(9) . . . . ?
C19 N8 C15 C16 -2.1(14) . . . . ?
C19 C18 C22 O3 -2.4(14) . . . . ?
C19 C18 C22 O4 176.0(10) . . . . ?
C20 C11 C12 C13 -178.4(10) . . . . ?
C21 O1 C20 O2 -3.0(16) . . . . ?
C21 O1 C20 C11 -179.8(9) . . . . ?
C22 C18 C19 N8 179.7(9) . . . . ?
C23 O3 C22 O4 1.0(15) . . . . ?
C23 O3 C22 C18 179.4(9) . . . . ?
C24 N5 C8 C6 71.8(13) . . . . ?
C24 C25 C26 C27 -1.6(16) . . . . ?
C24 C25 C26 C35 178.8(9) . . . . ?
C24 C29 C30 N6 19.9(15) . . . . ?
C24 C29 C30 C31 -160.4(10) . . . . ?
C25 C24 C29 C28 -1.9(15) . . . . ?
C25 C24 C29 C30 179.0(10) . . . . ?
C25 C26 C27 C28 1.0(15) . . . . ?
C25 C26 C35 O5 4.2(14) . . . . ?
C25 C26 C35 O6 -171.3(10) . . . . ?
C26 C27 C28 C29 -1.0(16) . . . . ?
C27 C26 C35 O5 -175.4(9) . . . . ?
C27 C26 C35 O6 9.2(16) . . . . ?
C27 C28 C29 C24 1.5(15) . . . . ?
C27 C28 C29 C30 -179.4(10) . . . . ?
C28 C29 C30 N6 -159.1(9) . . . . ?
C28 C29 C30 C31 20.6(16) . . . . ?
C29 C24 C25 C26 2.0(15) . . . . ?
C29 C30 C31 C32 179.3(10) . . . . ?
C30 N6 C34 C33 -3.4(16) . . . . ?
C30 C31 C32 C33 -0.3(15) . . . . ?
C31 C32 C33 C34 -0.1(15) . . . . ?
C31 C32 C33 C37 -176.7(10) . . . . ?
C32 C33 C34 N6 1.9(16) . . . . ?
C32 C33 C37 O7 175.0(9) . . . . ?
C32 C33 C37 O8 -5.2(17) . . . . ?
C34 N6 C30 C29 -177.5(9) . . . . ?
C34 N6 C30 C31 2.8(15) . . . . ?
C34 C33 C37 O7 -1.4(14) . . . . ?
C34 C33 C37 O8 178.3(10) . . . . ?
C35 C26 C27 C28 -179.4(9) . . . . ?
C36 O5 C35 O6 -4.4(15) . . . . ?
C36 O5 C35 C26 -180.0(9) . . . . ?
C37 C33 C34 N6 178.4(10) . . . . ?
C38 O7 C37 O8 1.1(15) . . . . ?
C38 O7 C37 C33 -179.2(9) . . . . ?
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 -0.856 0.000 0.500 225.2 117.5 ?
