#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707390.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_7707390
loop_
_publ_author_name
'Dissem, Nour'
'Essalhi, Mohamed'
'Ferhi, Najmeddine'
'Abidi, Adela'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Flexible and porous 2D layered structures based on mixed-linker
 metal-organic frameworks for gas sorption studies.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8727
_journal_page_last               8735
_journal_paper_doi               10.1039/d1dt00426c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C44 H44 Cu N4 O8'
_chemical_formula_sum            'C44 H44 Cu N4 O8'
_chemical_formula_weight         820.37
_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     dual
_audit_creation_date             2020-01-27
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                81.516(2)
_cell_angle_beta                 80.992(2)
_cell_angle_gamma                72.616(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5883(4)
_cell_length_b                   9.4777(5)
_cell_length_c                   16.8623(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.966
_cell_measurement_theta_min      4.918
_cell_volume                     1136.51(11)
_computing_cell_refinement
;
SAINT (2019) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2019) V8.40A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23181
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.108
_diffrn_reflns_theta_min         4.918
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.3966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0403 after correction.
The Ratio of minimum to maximum transmission is 0.7598.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             429
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0333
_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)+(0.0553P)²+0.4541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4041
_reflns_number_total             4214
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00426c2.cif
_cod_data_source_block           ada251
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707385--7707390.cif.
;
_cod_database_code               7707390
_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   0.907
_shelx_estimated_absorpt_t_min   0.834
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2A)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1A), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id ND1-Act_Cu
_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 0.000000 0.000000 0.500000 0.02164(10) Uani 1 2 d S . P . .
O1 O 0.18816(14) 0.15982(11) 0.43907(6) 0.0276(2) Uani 1 1 d . . . . .
O2 O 0.18978(15) 0.39008(11) 0.45525(6) 0.0267(2) Uani 1 1 d . . . . .
O3 O 0.79999(14) 0.65186(12) 0.39683(6) 0.0289(2) Uani 1 1 d . . . . .
O4 O 0.59274(15) 0.87447(11) 0.37380(6) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.22513(16) -0.16500(13) 0.46450(7) 0.0245(3) Uani 1 1 d . . . . .
H1 H 0.325623 -0.117374 0.441089 0.029 Uiso 1 1 calc R U . . .
N2 N -0.09072(17) -0.00843(13) 0.39506(7) 0.0243(3) Uani 1 1 d . . . . .
H2A H -0.184287 -0.066158 0.408447 0.029 Uiso 1 1 calc R U . . .
C1 C 0.6028(2) 0.60090(16) -0.01122(9) 0.0258(3) Uani 1 1 d . . . . .
H1A H 0.672993 0.670747 -0.019033 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5376(2) 0.55407(15) 0.06715(9) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.4320(2) 0.45166(16) 0.07854(9) 0.0253(3) Uani 1 1 d . . . . .
C4 C 0.5864(2) 0.60681(16) 0.13777(8) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.5296(2) 0.75706(17) 0.14988(9) 0.0288(3) Uani 1 1 d . . . . .
H5 H 0.467516 0.828635 0.110251 0.035 Uiso 1 1 calc R U . . .
C6 C 0.5627(2) 0.80313(16) 0.21906(9) 0.0278(3) Uani 1 1 d . . . . .
H6 H 0.520455 0.905603 0.226952 0.033 Uiso 1 1 calc R U . . .
C7 C 0.65758(19) 0.70040(16) 0.27724(8) 0.0238(3) Uani 1 1 d . . . . .
C8 C 0.72190(19) 0.55124(16) 0.26332(9) 0.0251(3) Uani 1 1 d . . . . .
H8 H 0.791274 0.480540 0.301209 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6860(2) 0.50486(16) 0.19508(9) 0.0262(3) Uani 1 1 d . . . . .
H9 H 0.729571 0.402480 0.187002 0.031 Uiso 1 1 calc R U . . .
C10 C 0.68392(19) 0.74822(16) 0.35548(8) 0.0239(3) Uani 1 1 d . . . . .
C11 C 0.3526(2) 0.40509(16) 0.16133(8) 0.0245(3) Uani 1 1 d . . . . .
C12 C 0.2371(2) 0.51211(16) 0.20953(9) 0.0253(3) Uani 1 1 d . . . . .
H12 H 0.196293 0.612565 0.186806 0.030 Uiso 1 1 calc R U . . .
C13 C 0.18130(19) 0.47428(16) 0.28971(9) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.105255 0.548782 0.322155 0.029 Uiso 1 1 calc R U . . .
C14 C 0.23675(19) 0.32639(15) 0.32304(8) 0.0225(3) Uani 1 1 d . . . . .
C15 C 0.3420(2) 0.21645(16) 0.27426(9) 0.0249(3) Uani 1 1 d . . . . .
H15 H 0.374220 0.114961 0.295953 0.030 Uiso 1 1 calc R U . . .
C16 C 0.3994(2) 0.25604(16) 0.19386(9) 0.0258(3) Uani 1 1 d . . . . .
H16 H 0.471076 0.181195 0.160712 0.031 Uiso 1 1 calc R U . . .
C17 C 0.20006(18) 0.28458(15) 0.41184(9) 0.0228(3) Uani 1 1 d . . . . .
C18 C 0.0684(2) -0.09827(17) 0.34399(9) 0.0285(3) Uani 1 1 d . . . . .
H18A H 0.148936 -0.036048 0.316702 0.034 Uiso 1 1 calc R U . . .
H18B H 0.022506 -0.136574 0.302103 0.034 Uiso 1 1 calc R U . . .
C19 C 0.1777(2) -0.22627(16) 0.39748(9) 0.0281(3) Uani 1 1 d . . . . .
H19A H 0.102469 -0.295682 0.419181 0.034 Uiso 1 1 calc R U . . .
H19B H 0.292592 -0.281454 0.366013 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3038(2) -0.28489(16) 0.52700(10) 0.0288(3) Uani 1 1 d . . . . .
H20A H 0.418021 -0.353933 0.502373 0.035 Uiso 1 1 calc R U . . .
H20B H 0.213046 -0.341907 0.547712 0.035 Uiso 1 1 calc R U . . .
C21 C 0.3502(2) -0.22312(17) 0.59675(10) 0.0303(3) Uani 1 1 d . . . . .
H21A H 0.430832 -0.158042 0.574607 0.036 Uiso 1 1 calc R U . . .
H21B H 0.422853 -0.307004 0.631449 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1835(2) 0.13508(17) 0.35082(9) 0.0293(3) Uani 1 1 d . . . . .
H22A H -0.225061 0.116082 0.301614 0.035 Uiso 1 1 calc R U . . .
H22B H -0.093702 0.194195 0.333851 0.035 Uiso 1 1 calc R U . . .
H2 H 0.194(4) 0.364(3) 0.5057(17) 0.073(8) Uiso 1 1 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'
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 O1 180.0 2_556 . ?
N1 Cu1 O1 95.75(4) . 2_556 ?
N1 Cu1 O1 84.25(4) . . ?
N1 Cu1 O1 84.25(4) 2_556 2_556 ?
N1 Cu1 O1 95.75(4) 2_556 . ?
N1 Cu1 N1 180.0 2_556 . ?
N2 Cu1 O1 86.45(4) 2_556 . ?
N2 Cu1 O1 93.55(4) 2_556 2_556 ?
N2 Cu1 O1 93.55(4) . . ?
N2 Cu1 O1 86.45(4) . 2_556 ?
N2 Cu1 N1 94.16(5) 2_556 . ?
N2 Cu1 N1 94.16(5) . 2_556 ?
N2 Cu1 N1 85.84(5) . . ?
N2 Cu1 N1 85.84(5) 2_556 2_556 ?
N2 Cu1 N2 180.00(7) . 2_556 ?
C17 O1 Cu1 149.43(10) . . ?
C17 O2 H2 115.4(18) . . ?
Cu1 N1 H1 106.7 . . ?
C19 N1 Cu1 107.21(9) . . ?
C19 N1 H1 106.7 . . ?
C19 N1 C20 111.21(11) . . ?
C20 N1 Cu1 117.67(9) . . ?
C20 N1 H1 106.7 . . ?
Cu1 N2 H2A 106.6 . . ?
C18 N2 Cu1 107.46(9) . . ?
C18 N2 H2A 106.6 . . ?
C22 N2 Cu1 117.13(9) . . ?
C22 N2 H2A 106.6 . . ?
C22 N2 C18 111.94(11) . . ?
C2 C1 H1A 119.0 . . ?
C2 C1 C3 122.00(14) . 2_665 ?
C3 C1 H1A 119.0 2_665 . ?
C1 C2 C3 118.89(13) . . ?
C1 C2 C4 120.30(13) . . ?
C3 C2 C4 120.75(13) . . ?
C1 C3 C2 119.11(13) 2_665 . ?
C1 C3 C11 120.71(13) 2_665 . ?
C2 C3 C11 120.14(13) . . ?
C5 C4 C2 121.40(13) . . ?
C5 C4 C9 118.32(13) . . ?
C9 C4 C2 120.25(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.77(13) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.65(13) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C10 121.05(13) . . ?
C8 C7 C6 118.53(13) . . ?
C8 C7 C10 120.38(13) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.83(13) . . ?
C9 C8 H8 119.6 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.80(13) . . ?
C8 C9 H9 119.6 . . ?
O3 C10 C7 115.13(12) . . ?
O4 C10 O3 126.11(13) . . ?
O4 C10 C7 118.77(13) . . ?
C12 C11 C3 119.88(13) . . ?
C12 C11 C16 118.74(13) . . ?
C16 C11 C3 121.29(13) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.01(13) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.87(13) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 119.81(13) . . ?
C13 C14 C17 121.11(13) . . ?
C15 C14 C17 118.86(12) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.77(13) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.56(13) . . ?
C15 C16 H16 119.7 . . ?
O1 C17 O2 124.92(14) . . ?
O1 C17 C14 121.55(13) . . ?
O2 C17 C14 113.48(12) . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
N2 C18 C19 108.42(11) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N1 C19 C18 108.23(11) . . ?
N1 C19 H19A 110.1 . . ?
N1 C19 H19B 110.1 . . ?
C18 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
N1 C20 H20A 109.3 . . ?
N1 C20 H20B 109.3 . . ?
N1 C20 C21 111.68(12) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 108.5 . . ?
C20 C21 H21B 108.5 . . ?
C20 C21 C22 115.28(12) . 2_556 ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.5 2_556 . ?
C22 C21 H21B 108.5 2_556 . ?
N2 C22 C21 111.12(12) . 2_556 ?
N2 C22 H22A 109.4 . . ?
N2 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 2_556 . ?
C21 C22 H22B 109.4 2_556 . ?
H22A C22 H22B 108.0 . . ?
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 2.4005(10) 2_556 ?
Cu1 O1 2.4005(10) . ?
Cu1 N1 2.0204(12) 2_556 ?
Cu1 N1 2.0204(12) . ?
Cu1 N2 2.0168(12) . ?
Cu1 N2 2.0169(12) 2_556 ?
O1 C17 1.2279(17) . ?
O2 C17 1.3012(18) . ?
O2 H2 0.85(3) . ?
O3 C10 1.2727(18) . ?
O4 C10 1.2463(18) . ?
N1 H1 1.0000 . ?
N1 C19 1.4799(18) . ?
N1 C20 1.4821(18) . ?
N2 H2A 1.0000 . ?
N2 C18 1.4837(19) . ?
N2 C22 1.4816(18) . ?
C1 H1A 0.9500 . ?
C1 C2 1.393(2) . ?
C1 C3 1.395(2) 2_665 ?
C2 C3 1.408(2) . ?
C2 C4 1.4930(19) . ?
C3 C11 1.490(2) . ?
C4 C5 1.395(2) . ?
C4 C9 1.398(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.396(2) . ?
C7 C8 1.393(2) . ?
C7 C10 1.5163(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(2) . ?
C9 H9 0.9500 . ?
C11 C12 1.395(2) . ?
C11 C16 1.398(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C14 C15 1.396(2) . ?
C14 C17 1.4956(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.519(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.521(2) 2_556 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O4 1.00 2.15 3.0626(16) 151.2 1_545 yes
N2 H2A O4 1.00 2.12 3.0183(15) 148.4 1_445 yes
C19 H19A O3 0.99 2.58 3.3969(18) 139.6 1_445 yes
O2 H2 O3 0.85(3) 1.63(3) 2.4769(14) 168(3) 2_666 yes
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 C17 O2 76.3(2) . . . . ?
Cu1 O1 C17 C14 -106.41(19) . . . . ?
Cu1 N1 C19 C18 40.31(13) . . . . ?
Cu1 N1 C20 C21 -54.90(14) . . . . ?
Cu1 N2 C18 C19 38.78(13) . . . . ?
Cu1 N2 C22 C21 -57.22(14) . . . 2_556 ?
N1 C20 C21 C22 68.52(16) . . . 2_556 ?
N2 C18 C19 N1 -53.30(15) . . . . ?
C1 C2 C3 C1 0.6(2) . . . 2_665 ?
C1 C2 C3 C11 -177.05(13) . . . . ?
C1 C2 C4 C5 62.8(2) . . . . ?
C1 C2 C4 C9 -119.22(16) . . . . ?
C1 C3 C11 C12 -121.53(15) 2_665 . . . ?
C1 C3 C11 C16 62.0(2) 2_665 . . . ?
C2 C3 C11 C12 56.10(19) . . . . ?
C2 C3 C11 C16 -120.42(15) . . . . ?
C2 C4 C5 C6 174.70(14) . . . . ?
C2 C4 C9 C8 -175.90(13) . . . . ?
C3 C1 C2 C3 -0.6(2) 2_665 . . . ?
C3 C1 C2 C4 176.73(13) 2_665 . . . ?
C3 C2 C4 C5 -119.85(16) . . . . ?
C3 C2 C4 C9 58.10(19) . . . . ?
C3 C11 C12 C13 -171.58(13) . . . . ?
C3 C11 C16 C15 172.38(13) . . . . ?
C4 C2 C3 C1 -176.73(13) . . . 2_665 ?
C4 C2 C3 C11 5.6(2) . . . . ?
C4 C5 C6 C7 1.5(2) . . . . ?
C5 C4 C9 C8 2.1(2) . . . . ?
C5 C6 C7 C8 1.5(2) . . . . ?
C5 C6 C7 C10 -176.13(13) . . . . ?
C6 C7 C8 C9 -2.7(2) . . . . ?
C6 C7 C10 O3 -167.79(13) . . . . ?
C6 C7 C10 O4 12.4(2) . . . . ?
C7 C8 C9 C4 0.9(2) . . . . ?
C8 C7 C10 O3 14.65(19) . . . . ?
C8 C7 C10 O4 -165.11(13) . . . . ?
C9 C4 C5 C6 -3.3(2) . . . . ?
C10 C7 C8 C9 174.96(13) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
C12 C11 C16 C15 -4.2(2) . . . . ?
C12 C13 C14 C15 -2.7(2) . . . . ?
C12 C13 C14 C17 171.84(13) . . . . ?
C13 C14 C15 C16 3.5(2) . . . . ?
C13 C14 C17 O1 154.98(14) . . . . ?
C13 C14 C17 O2 -27.42(18) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C15 C14 C17 O1 -30.4(2) . . . . ?
C15 C14 C17 O2 147.15(13) . . . . ?
C16 C11 C12 C13 5.0(2) . . . . ?
C17 C14 C15 C16 -171.15(13) . . . . ?
C18 N2 C22 C21 178.04(12) . . . 2_556 ?
C19 N1 C20 C21 -179.08(12) . . . . ?
C20 N1 C19 C18 170.23(11) . . . . ?
C22 N2 C18 C19 168.73(11) . . . . ?
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 -0.068 -0.020 0.000 293.8 4.5 ?
