#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:38:50 +0200 (lun 05 de jul de 2021) $
#$Revision: 267178 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/73/7707389.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_7707389
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, 2(C3 H7 N O)'
_chemical_formula_sum            'C50 H58 Cu N6 O10'
_chemical_formula_weight         966.56
_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             2019-06-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.110(1)
_cell_angle_beta                 98.690(1)
_cell_angle_gamma                109.430(1)
_cell_formula_units_Z            1
_cell_length_a                   8.0072(3)
_cell_length_b                   10.2227(3)
_cell_length_c                   15.6669(5)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.108
_cell_measurement_theta_min      4.639
_cell_volume                     1182.07(7)
_computing_cell_refinement
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.38A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_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 0.966
_diffrn_measured_fraction_theta_max 0.965
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30946
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.101
_diffrn_reflns_theta_min         4.639
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.5220
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1420 before and 0.0316 after correction. The Ratio of minimum to maximum transmission is 0.8693. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       block
_exptl_crystal_F_000             509
_exptl_crystal_recrystallization_method 'crystallized from DMF/H2O'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4334
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0344
_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)+(0.0367P)²+1.1455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4264
_reflns_number_total             4334
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00426c2.cif
_cod_data_source_block           ada200
_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               7707389
_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   0.880
_shelx_estimated_absorpt_t_min   0.832
_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
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C14(H14), C17(H17), C18(H18), C20(H20),
 C21(H21), C1A(H1AA)
3.c Idealised Me refined as rotating group:
 C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,H3AC)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id NR-172-2
_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 1.000000 0.500000 1.000000 0.01263(10) Uani 1 2 d S TU P . .
O1 O 0.68689(15) 0.42305(12) 0.92836(7) 0.0193(2) Uani 1 1 d . U . . .
O2 O 0.61954(15) 0.20877(12) 0.96700(7) 0.0171(2) Uani 1 1 d . U . . .
O3 O 0.44743(16) 0.13445(12) 0.08821(8) 0.0196(3) Uani 1 1 d . U . . .
O4 O 0.59180(16) 0.34861(12) 0.16613(8) 0.0236(3) Uani 1 1 d . U . . .
N1 N 1.06616(19) 0.50895(16) 0.88100(9) 0.0188(3) Uani 1 1 d . U . . .
N2 N 1.00959(19) 0.30363(14) 0.98791(10) 0.0184(3) Uani 1 1 d . U . . .
C1 C 0.9822(2) 0.5812(2) 0.81950(11) 0.0254(4) Uani 1 1 d . U . . .
H1A H 0.850946 0.528067 0.803001 0.031 Uiso 1 1 calc R . . . .
H1B H 1.033552 0.582928 0.765772 0.031 Uiso 1 1 calc R . . . .
C2 C 1.0365(2) 0.36357(19) 0.84341(11) 0.0243(4) Uani 1 1 d . U . . .
H2A H 1.103227 0.363773 0.795092 0.029 Uiso 1 1 calc R . . . .
H2B H 0.906490 0.312629 0.819863 0.029 Uiso 1 1 calc R . . . .
C3 C 1.1027(2) 0.29234(19) 0.91457(12) 0.0240(3) Uani 1 1 d . U . . .
H3A H 1.076261 0.192449 0.892239 0.029 Uiso 1 1 calc R . . . .
H3B H 1.234851 0.338062 0.934449 0.029 Uiso 1 1 calc R . . . .
C4 C 1.0864(2) 0.25869(19) 1.06697(13) 0.0247(4) Uani 1 1 d . U . . .
H4A H 1.215307 0.318050 1.085954 0.030 Uiso 1 1 calc R . . . .
H4B H 1.079391 0.160428 1.052838 0.030 Uiso 1 1 calc R . . . .
C5 C 0.9872(2) 0.2694(2) 1.14117(13) 0.0284(4) Uani 1 1 d . U . . .
H5A H 1.026160 0.220514 1.187814 0.034 Uiso 1 1 calc R . . . .
H5B H 0.856325 0.219843 1.119289 0.034 Uiso 1 1 calc R . . . .
C6 C 0.5983(2) 0.29501(17) 0.91584(10) 0.0143(3) Uani 1 1 d . U . . .
C7 C 0.4621(2) 0.23363(16) 0.83175(10) 0.0133(3) Uani 1 1 d . U . . .
C8 C 0.4335(2) 0.31936(16) 0.77101(10) 0.0147(3) Uani 1 1 d . U . . .
H8 H 0.496356 0.417779 0.783712 0.018 Uiso 1 1 calc R . . . .
C9 C 0.3140(2) 0.26238(16) 0.69223(10) 0.0142(3) Uani 1 1 d . U . . .
H9 H 0.296784 0.321794 0.651067 0.017 Uiso 1 1 calc R . . . .
C10 C 0.2186(2) 0.11767(16) 0.67300(10) 0.0134(3) Uani 1 1 d . U . . .
C11 C 0.2460(2) 0.03236(16) 0.73474(10) 0.0149(3) Uani 1 1 d . U . . .
H11 H 0.181194 -0.065837 0.722794 0.018 Uiso 1 1 calc R . . . .
C12 C 0.3666(2) 0.08957(16) 0.81313(10) 0.0144(3) Uani 1 1 d . U . . .
H12 H 0.384212 0.030384 0.854377 0.017 Uiso 1 1 calc R . . . .
C13 C 0.0987(2) 0.05649(16) 0.58592(10) 0.0134(3) Uani 1 1 d . U . . .
C14 C 0.1707(2) 0.09602(16) 0.51267(10) 0.0140(3) Uani 1 1 d . U . . .
H14 H 0.289263 0.163339 0.521508 0.017 Uiso 1 1 calc R . . . .
C15 C 0.0782(2) 0.04213(16) 0.42684(10) 0.0134(3) Uani 1 1 d . U . . .
C16 C 0.1768(2) 0.08794(16) 0.35510(10) 0.0139(3) Uani 1 1 d . U . . .
C17 C 0.1711(2) -0.00687(16) 0.28382(10) 0.0151(3) Uani 1 1 d . U . . .
H17 H 0.098273 -0.102890 0.279205 0.018 Uiso 1 1 calc R . . . .
C18 C 0.2702(2) 0.03702(17) 0.21960(10) 0.0157(3) Uani 1 1 d . U . . .
H18 H 0.264137 -0.028657 0.171305 0.019 Uiso 1 1 calc R . . . .
C19 C 0.3787(2) 0.17760(17) 0.22599(10) 0.0150(3) Uani 1 1 d . U . . .
C20 C 0.3880(2) 0.27268(17) 0.29763(11) 0.0167(3) Uani 1 1 d . U . . .
H20 H 0.463446 0.368158 0.302910 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2877(2) 0.22844(17) 0.36127(10) 0.0160(3) Uani 1 1 d . U . . .
H21 H 0.294237 0.294246 0.409607 0.019 Uiso 1 1 calc R . . . .
C22 C 0.4845(2) 0.22947(17) 0.15740(10) 0.0162(3) Uani 1 1 d . U . . .
O1A O 0.3007(2) 0.46985(14) 0.53463(9) 0.0341(3) Uani 1 1 d . U . . .
N1A N 0.2559(2) 0.66746(18) 0.49766(13) 0.0386(4) Uani 1 1 d . U . . .
C1A C 0.3118(3) 0.5591(2) 0.48735(14) 0.0313(4) Uani 1 1 d . U . . .
H1AA H 0.365822 0.550830 0.438113 0.038 Uiso 1 1 calc R . . . .
C2A C 0.1768(4) 0.6905(3) 0.5720(2) 0.0658(8) Uani 1 1 d . U . . .
H2AA H 0.056602 0.693965 0.551700 0.099 Uiso 1 1 calc GR . . . .
H2AB H 0.253540 0.779588 0.608358 0.099 Uiso 1 1 calc GR . . . .
H2AC H 0.166507 0.613686 0.606433 0.099 Uiso 1 1 calc GR . . . .
C3A C 0.2713(4) 0.7643(3) 0.4334(3) 0.0750(10) Uani 1 1 d . U . . .
H3AA H 0.343044 0.859909 0.462454 0.112 Uiso 1 1 calc GR . . . .
H3AB H 0.150608 0.760607 0.406780 0.112 Uiso 1 1 calc GR . . . .
H3AC H 0.330465 0.737238 0.388067 0.112 Uiso 1 1 calc GR . . . .
H1 H 1.179(3) 0.553(2) 0.8915(13) 0.020(5) Uiso 1 1 d . . . . .
H2 H 0.897(3) 0.256(2) 0.9748(14) 0.022(5) Uiso 1 1 d . . . . .
H3 H 0.505(4) 0.164(3) 0.0486(18) 0.045(7) 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_767 . ?
N1 Cu1 O1 91.99(5) 2_767 . ?
N1 Cu1 O1 88.01(5) . . ?
N1 Cu1 O1 91.99(5) . 2_767 ?
N1 Cu1 O1 88.01(5) 2_767 2_767 ?
N1 Cu1 N1 180.0 . 2_767 ?
N1 Cu1 N2 93.74(6) 2_767 . ?
N1 Cu1 N2 86.26(6) 2_767 2_767 ?
N1 Cu1 N2 93.74(6) . 2_767 ?
N1 Cu1 N2 86.26(6) . . ?
N2 Cu1 O1 93.83(5) . . ?
N2 Cu1 O1 86.17(5) . 2_767 ?
N2 Cu1 O1 86.17(5) 2_767 . ?
N2 Cu1 O1 93.83(5) 2_767 2_767 ?
N2 Cu1 N2 180.0 . 2_767 ?
C6 O1 Cu1 117.97(10) . . ?
C22 O3 H3 113.5(18) . . ?
Cu1 N1 H1 104.2(14) . . ?
C1 N1 Cu1 118.38(11) . . ?
C1 N1 H1 107.6(14) . . ?
C2 N1 Cu1 106.48(10) . . ?
C2 N1 C1 112.29(14) . . ?
C2 N1 H1 107.2(14) . . ?
Cu1 N2 H2 99.6(14) . . ?
C3 N2 Cu1 106.18(10) . . ?
C3 N2 C4 112.65(14) . . ?
C3 N2 H2 112.4(14) . . ?
C4 N2 Cu1 117.31(11) . . ?
C4 N2 H2 108.1(14) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
N1 C1 C5 111.96(14) . 2_767 ?
H1A C1 H1B 107.9 . . ?
C5 C1 H1A 109.2 2_767 . ?
C5 C1 H1B 109.2 2_767 . ?
N1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
N1 C2 C3 108.33(14) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
N2 C3 C2 108.22(13) . . ?
N2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C5 111.80(14) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C1 C5 H5A 108.7 2_767 . ?
C1 C5 H5B 108.7 2_767 . ?
C4 C5 C1 114.30(15) . 2_767 ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O1 C6 O2 124.95(14) . . ?
O1 C6 C7 118.33(14) . . ?
O2 C6 C7 116.62(14) . . ?
C8 C7 C6 120.58(14) . . ?
C8 C7 C12 119.20(14) . . ?
C12 C7 C6 120.19(13) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.64(14) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.36(14) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C13 119.86(13) . . ?
C11 C10 C9 118.77(14) . . ?
C11 C10 C13 121.28(14) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.71(14) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.31(14) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C10 117.07(14) . . ?
C14 C13 C15 118.41(14) . 2_556 ?
C15 C13 C10 124.47(14) 2_556 . ?
C13 C14 H14 118.2 . . ?
C13 C14 C15 123.65(15) . . ?
C15 C14 H14 118.2 . . ?
C13 C15 C16 124.44(14) 2_556 . ?
C14 C15 C13 117.94(14) . 2_556 ?
C14 C15 C16 117.56(14) . . ?
C17 C16 C15 121.95(14) . . ?
C17 C16 C21 118.42(14) . . ?
C21 C16 C15 119.51(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.03(14) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.01(15) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C22 121.62(14) . . ?
C20 C19 C18 119.48(14) . . ?
C20 C19 C22 118.89(14) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.26(15) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.79(15) . . ?
C20 C21 H21 119.6 . . ?
O3 C22 C19 113.18(14) . . ?
O4 C22 O3 124.77(15) . . ?
O4 C22 C19 122.05(15) . . ?
C1A N1A C2A 120.5(2) . . ?
C1A N1A C3A 120.7(2) . . ?
C2A N1A C3A 118.8(2) . . ?
O1A C1A N1A 126.5(2) . . ?
O1A C1A H1AA 116.8 . . ?
N1A C1A H1AA 116.8 . . ?
N1A C2A H2AA 109.5 . . ?
N1A C2A H2AB 109.5 . . ?
N1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1A C3A H3AA 109.5 . . ?
N1A C3A H3AB 109.5 . . ?
N1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 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 2.4175(11) . ?
Cu1 O1 2.4175(11) 2_767 ?
Cu1 N1 2.0153(13) . ?
Cu1 N1 2.0153(14) 2_767 ?
Cu1 N2 2.0275(13) . ?
Cu1 N2 2.0275(13) 2_767 ?
O1 C6 1.245(2) . ?
O2 C6 1.2780(19) . ?
O3 C22 1.315(2) . ?
O3 H3 0.85(3) . ?
O4 C22 1.216(2) . ?
N1 C1 1.479(2) . ?
N1 C2 1.476(2) . ?
N1 H1 0.84(2) . ?
N2 C3 1.477(2) . ?
N2 C4 1.478(2) . ?
N2 H2 0.85(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C5 1.520(3) 2_767 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.509(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.519(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(2) . ?
C7 C8 1.394(2) . ?
C7 C12 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.401(2) . ?
C10 C11 1.399(2) . ?
C10 C13 1.492(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 C15 1.411(2) 2_556 ?
C14 H14 0.9500 . ?
C14 C15 1.398(2) . ?
C15 C16 1.491(2) . ?
C16 C17 1.397(2) . ?
C16 C21 1.401(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(2) . ?
C19 C20 1.393(2) . ?
C19 C22 1.494(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C21 H21 0.9500 . ?
O1A C1A 1.215(2) . ?
N1A C1A 1.332(3) . ?
N1A C2A 1.445(4) . ?
N1A C3A 1.463(3) . ?
C1A H1AA 0.9500 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
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
C1 H1A O1 0.99 2.64 3.206(2) 116.7 . yes
C4 H4A O1 0.99 2.54 3.142(2) 119.1 2_767 yes
N1 H1 O4 0.84(2) 2.15(2) 2.8838(18) 144.5(19) 2_766 yes
N2 H2 O2 0.85(2) 2.09(2) 2.9019(18) 158.5(19) . yes
O3 H3 O2 0.85(3) 1.69(3) 2.5365(15) 175(3) 1_554 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 C6 O2 34.08(19) . . . . ?
Cu1 O1 C6 C7 -142.29(10) . . . . ?
Cu1 N1 C1 C5 55.04(18) . . . 2_767 ?
Cu1 N1 C2 C3 -40.87(15) . . . . ?
Cu1 N2 C3 C2 -40.58(15) . . . . ?
Cu1 N2 C4 C5 56.99(17) . . . . ?
O1 C6 C7 C8 -1.7(2) . . . . ?
O1 C6 C7 C12 176.78(14) . . . . ?
O2 C6 C7 C8 -178.37(14) . . . . ?
O2 C6 C7 C12 0.1(2) . . . . ?
N1 C2 C3 N2 55.55(18) . . . . ?
N2 C4 C5 C1 -69.90(19) . . . 2_767 ?
C1 N1 C2 C3 -171.93(14) . . . . ?
C2 N1 C1 C5 179.78(14) . . . 2_767 ?
C3 N2 C4 C5 -179.27(14) . . . . ?
C4 N2 C3 C2 -170.28(14) . . . . ?
C6 C7 C8 C9 177.30(14) . . . . ?
C6 C7 C12 C11 -177.83(14) . . . . ?
C7 C8 C9 C10 0.8(2) . . . . ?
C8 C7 C12 C11 0.7(2) . . . . ?
C8 C9 C10 C11 0.1(2) . . . . ?
C8 C9 C10 C13 -176.38(14) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C9 C10 C13 C14 48.7(2) . . . . ?
C9 C10 C13 C15 -134.06(16) . . . 2_556 ?
C10 C11 C12 C7 0.2(2) . . . . ?
C10 C13 C14 C15 176.64(14) . . . . ?
C11 C10 C13 C14 -127.74(16) . . . . ?
C11 C10 C13 C15 49.5(2) . . . 2_556 ?
C12 C7 C8 C9 -1.2(2) . . . . ?
C13 C10 C11 C12 175.81(14) . . . . ?
C13 C14 C15 C13 0.8(2) . . . 2_556 ?
C13 C14 C15 C16 -176.40(14) . . . . ?
C13 C15 C16 C17 -42.0(2) 2_556 . . . ?
C13 C15 C16 C21 142.02(16) 2_556 . . . ?
C14 C15 C16 C17 135.00(16) . . . . ?
C14 C15 C16 C21 -41.0(2) . . . . ?
C15 C13 C14 C15 -0.8(2) 2_556 . . . ?
C15 C16 C17 C18 -177.17(14) . . . . ?
C15 C16 C21 C20 176.78(14) . . . . ?
C16 C17 C18 C19 0.5(2) . . . . ?
C17 C16 C21 C20 0.6(2) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C17 C18 C19 C22 -178.79(14) . . . . ?
C18 C19 C20 C21 -1.2(2) . . . . ?
C18 C19 C22 O3 7.5(2) . . . . ?
C18 C19 C22 O4 -173.17(15) . . . . ?
C19 C20 C21 C16 0.5(2) . . . . ?
C20 C19 C22 O3 -171.97(14) . . . . ?
C20 C19 C22 O4 7.3(2) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C22 C19 C20 C21 178.31(14) . . . . ?
C2A N1A C1A O1A 1.7(3) . . . . ?
C3A N1A C1A O1A -177.5(2) . . . . ?
