#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:38:50 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707386.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_7707386
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(C H2 Cl2)'
_chemical_formula_sum            'C46 H48 Cl4 Cu N4 O8'
_chemical_formula_weight         990.22
_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
_audit_creation_date             2020-07-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-11-22 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                96.030(5)
_cell_angle_beta                 98.336(5)
_cell_angle_gamma                109.647(5)
_cell_formula_units_Z            1
_cell_length_a                   8.0935(8)
_cell_length_b                   10.0336(9)
_cell_length_c                   15.6580(12)
_cell_measurement_reflns_used    1445
_cell_measurement_temperature    100
_cell_measurement_theta_max      63.675
_cell_measurement_theta_min      2.892
_cell_volume                     1168.61(19)
_computing_cell_refinement
;
SAINT (2017) V8.38A; 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 (2017) V8.38A; 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_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.939
_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            8138
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.027
_diffrn_reflns_theta_min         2.892
_exptl_absorpt_coefficient_mu    3.228
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.6713.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light purple'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             513
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0959P)²+0.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3367
_reflns_number_total             4163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00426c2.cif
_cod_data_source_block           ada255
_cod_depositor_comments
'Adding full bibliography for 7707385--7707390.cif.'
_cod_original_cell_volume        1168.61(18)
_cod_database_code               7707386
_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   0.698
_shelx_estimated_absorpt_t_min   0.594
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(H1AC)=Sof(H1AD)=Sof(Cl1B)=Sof(Cl2B)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(Cl1A)=Sof(Cl2A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N1(H1A), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C1A(H1AA,H1AB), C1A(H1AC,H1AD)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.000000 1.000000 0.0424(2) Uani 1 2 d S . P . .
O1 O 0.4423(3) 0.6338(3) 0.08960(15) 0.0493(6) Uani 1 1 d . . . . .
H1 H 0.490924 0.669611 0.050815 0.074 Uiso 1 1 calc R U . . .
O2 O 0.5869(3) 0.8543(3) 0.16691(15) 0.0511(6) Uani 1 1 d . . . . .
O3 O 0.6131(3) 0.7075(2) 0.96773(14) 0.0455(5) Uani 1 1 d . . . . .
O4 O 0.6906(3) 0.9252(3) 0.92887(15) 0.0480(6) Uani 1 1 d . . . . .
N1 N 1.0027(4) 0.7981(3) 0.9807(2) 0.0505(7) Uani 1 1 d . . . . .
H1A H 0.878280 0.733175 0.960962 0.061 Uiso 1 1 calc R U . . .
N2 N 1.0673(4) 1.0162(4) 0.88149(18) 0.0526(7) Uani 1 1 d . . . . .
H2 H 1.197124 1.066175 0.891991 0.063 Uiso 1 1 calc R U . . .
C1 C 0.4799(5) 0.7338(4) 0.1589(2) 0.0441(7) Uani 1 1 d . . . . .
C2 C 0.3745(4) 0.6830(4) 0.2270(2) 0.0434(7) Uani 1 1 d . . . . .
C3 C 0.2792(5) 0.5384(4) 0.2247(2) 0.0476(8) Uani 1 1 d . . . . .
H3 H 0.281115 0.470749 0.179824 0.057 Uiso 1 1 calc R U . . .
C4 C 0.1812(5) 0.4940(4) 0.2888(2) 0.0478(8) Uani 1 1 d . . . . .
H4 H 0.119743 0.396713 0.286995 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1737(5) 0.5941(4) 0.3562(2) 0.0450(8) Uani 1 1 d . . . . .
C6 C 0.2702(5) 0.7392(4) 0.3579(2) 0.0464(8) Uani 1 1 d . . . . .
H6 H 0.267304 0.807351 0.402243 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3696(5) 0.7829(4) 0.2947(2) 0.0457(8) Uani 1 1 d . . . . .
H7 H 0.433999 0.879845 0.297284 0.055 Uiso 1 1 calc R U . . .
C8 C 0.0767(5) 0.5462(4) 0.4277(2) 0.0461(8) Uani 1 1 d . . . . .
C9 C 0.1671(5) 0.6015(4) 0.5137(2) 0.0477(8) Uani 1 1 d . . . . .
H9 H 0.280890 0.671202 0.522973 0.057 Uiso 1 1 calc R U . . .
C10 C 0.0968(5) 0.5582(4) 0.5864(2) 0.0467(8) Uani 1 1 d . . . . .
C11 C 0.2154(5) 0.6193(4) 0.6741(2) 0.0457(8) Uani 1 1 d . . . . .
C12 C 0.3118(5) 0.7662(4) 0.6962(2) 0.0451(8) Uani 1 1 d . . . . .
H12 H 0.294696 0.827094 0.657714 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4327(4) 0.8227(4) 0.7745(2) 0.0435(7) Uani 1 1 d . . . . .
H13 H 0.496158 0.920952 0.788077 0.052 Uiso 1 1 calc R U . . .
C14 C 0.4597(4) 0.7336(4) 0.83279(19) 0.0418(7) Uani 1 1 d . . . . .
C15 C 0.3625(5) 0.5877(4) 0.8121(2) 0.0444(7) Uani 1 1 d . . . . .
H15 H 0.378428 0.527262 0.851160 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2416(5) 0.5311(4) 0.7335(2) 0.0469(8) Uani 1 1 d . . . . .
H16 H 0.177188 0.432920 0.720377 0.056 Uiso 1 1 calc R U . . .
C17 C 0.5978(4) 0.7960(4) 0.9170(2) 0.0435(7) Uani 1 1 d . . . . .
C18 C 1.0320(6) 0.8691(5) 0.8389(3) 0.0652(11) Uani 1 1 d . . . . .
H18A H 1.095462 0.870859 0.790737 0.078 Uiso 1 1 calc R U . . .
H18B H 0.905148 0.820745 0.815853 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0949(5) 0.7909(5) 0.9063(3) 0.0654(11) Uani 1 1 d . . . . .
H19A H 1.067243 0.691579 0.880935 0.078 Uiso 1 1 calc R U . . .
H19B H 1.223321 0.835165 0.926201 0.078 Uiso 1 1 calc R U . . .
C20 C 1.0783(5) 0.7469(4) 1.0564(3) 0.0659(11) Uani 1 1 d . . . . .
H20A H 1.203900 0.805316 1.075709 0.079 Uiso 1 1 calc R U . . .
H20B H 1.069275 0.648631 1.039138 0.079 Uiso 1 1 calc R U . . .
C21 C 0.9800(6) 0.7545(5) 1.1314(3) 0.0724(13) Uani 1 1 d . . . . .
H21A H 0.852750 0.706767 1.109216 0.087 Uiso 1 1 calc R U . . .
H21B H 1.015327 0.701850 1.174734 0.087 Uiso 1 1 calc R U . . .
C22 C 0.9872(6) 1.0960(5) 0.8241(3) 0.0685(12) Uani 1 1 d . . . . .
H22A H 0.859381 1.044079 0.806992 0.082 Uiso 1 1 calc R U . . .
H22B H 1.037383 1.101325 0.771396 0.082 Uiso 1 1 calc R U . . .
C1A C 0.2766(12) 0.2732(10) 0.5369(5) 0.143(3) Uani 1 1 d . . . . .
H1AA H 0.393468 0.326245 0.573082 0.172 Uiso 0.805(7) 1 calc R U P A 1
H1AB H 0.216084 0.340564 0.527811 0.172 Uiso 0.805(7) 1 calc R U P A 1
H1AC H 0.178992 0.308089 0.539362 0.172 Uiso 0.195(7) 1 calc R U P A 2
H1AD H 0.373693 0.331286 0.584395 0.172 Uiso 0.195(7) 1 calc R U P A 2
Cl1A Cl 0.1619(3) 0.1525(3) 0.59073(13) 0.1034(9) Uani 0.805(7) 1 d . . P A 1
Cl2A Cl 0.3062(3) 0.2018(5) 0.43389(15) 0.1318(14) Uani 0.805(7) 1 d . . P A 1
Cl1B Cl 0.199(3) 0.082(3) 0.5608(16) 0.234(10) Uiso 0.195(7) 1 d . . P A 2
Cl2B Cl 0.3463(13) 0.3052(12) 0.4427(6) 0.095(3) Uiso 0.195(7) 1 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O4 180.0 2_777 . ?
N1 Cu1 O4 93.10(10) . . ?
N1 Cu1 O4 93.10(10) 2_777 2_777 ?
N1 Cu1 O4 86.90(10) 2_777 . ?
N1 Cu1 O4 86.90(10) . 2_777 ?
N1 Cu1 N1 180.0 2_777 . ?
N2 Cu1 O4 91.67(10) . 2_777 ?
N2 Cu1 O4 88.33(10) . . ?
N2 Cu1 O4 88.33(10) 2_777 2_777 ?
N2 Cu1 O4 91.67(10) 2_777 . ?
N2 Cu1 N1 93.57(13) . 2_777 ?
N2 Cu1 N1 86.43(13) 2_777 2_777 ?
N2 Cu1 N1 93.57(13) 2_777 . ?
N2 Cu1 N1 86.43(13) . . ?
N2 Cu1 N2 180.0(2) . 2_777 ?
C1 O1 H1 109.5 . . ?
C17 O4 Cu1 118.5(2) . . ?
Cu1 N1 H1A 107.0 . . ?
C19 N1 Cu1 105.7(2) . . ?
C19 N1 H1A 107.0 . . ?
C20 N1 Cu1 117.4(2) . . ?
C20 N1 H1A 107.0 . . ?
C20 N1 C19 112.1(3) . . ?
Cu1 N2 H2 106.6 . . ?
C18 N2 Cu1 106.2(2) . . ?
C18 N2 H2 106.6 . . ?
C18 N2 C22 112.2(3) . . ?
C22 N2 Cu1 117.9(3) . . ?
C22 N2 H2 106.6 . . ?
O1 C1 C2 112.7(3) . . ?
O2 C1 O1 124.4(3) . . ?
O2 C1 C2 122.8(3) . . ?
C3 C2 C1 121.8(3) . . ?
C3 C2 C7 118.9(3) . . ?
C7 C2 C1 119.3(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C4 118.2(3) . . ?
C6 C5 C8 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C5 117.8(3) . . ?
C9 C8 C10 118.1(3) . 2_566 ?
C10 C8 C5 123.9(3) 2_566 . ?
C8 C9 H9 118.2 . . ?
C10 C9 C8 123.7(3) . . ?
C10 C9 H9 118.2 . . ?
C8 C10 C11 124.4(3) 2_566 . ?
C9 C10 C8 118.2(3) . 2_566 ?
C9 C10 C11 117.3(3) . . ?
C12 C11 C10 120.4(3) . . ?
C16 C11 C10 121.2(3) . . ?
C16 C11 C12 118.3(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C17 119.9(3) . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C17 120.9(3) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
O3 C17 C14 116.2(3) . . ?
O4 C17 O3 125.6(3) . . ?
O4 C17 C14 118.1(3) . . ?
N2 C18 H18A 110.1 . . ?
N2 C18 H18B 110.1 . . ?
N2 C18 C19 108.1(3) . . ?
H18A C18 H18B 108.4 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
N1 C19 C18 108.2(3) . . ?
N1 C19 H19A 110.0 . . ?
N1 C19 H19B 110.0 . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 C21 110.9(3) . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C20 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C20 114.8(3) 2_777 . ?
C22 C21 H21A 108.6 2_777 . ?
C22 C21 H21B 108.6 2_777 . ?
N2 C22 C21 112.2(3) . 2_777 ?
N2 C22 H22A 109.2 . . ?
N2 C22 H22B 109.2 . . ?
C21 C22 H22A 109.2 2_777 . ?
C21 C22 H22B 109.2 2_777 . ?
H22A C22 H22B 107.9 . . ?
H1AA C1A H1AB 107.5 . . ?
H1AC C1A H1AD 107.0 . . ?
Cl1A C1A H1AA 108.6 . . ?
Cl1A C1A H1AB 108.6 . . ?
Cl1A C1A Cl2A 114.8(6) . . ?
Cl2A C1A H1AA 108.6 . . ?
Cl2A C1A H1AB 108.6 . . ?
Cl1B C1A H1AC 107.5 . . ?
Cl1B C1A H1AD 107.5 . . ?
Cl2B C1A H1AC 107.5 . . ?
Cl2B C1A H1AD 107.5 . . ?
Cl2B C1A Cl1B 119.4(9) . . ?
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 O4 2.414(2) . ?
Cu1 O4 2.414(2) 2_777 ?
Cu1 N1 2.024(3) . ?
Cu1 N1 2.024(3) 2_777 ?
Cu1 N2 2.016(3) . ?
Cu1 N2 2.016(3) 2_777 ?
O1 H1 0.8200 . ?
O1 C1 1.322(4) . ?
O2 C1 1.208(4) . ?
O3 C17 1.276(4) . ?
O4 C17 1.238(4) . ?
N1 H1A 0.9800 . ?
N1 C19 1.480(5) . ?
N1 C20 1.474(5) . ?
N2 H2 0.9800 . ?
N2 C18 1.470(5) . ?
N2 C22 1.484(5) . ?
C1 C2 1.486(4) . ?
C2 C3 1.389(5) . ?
C2 C7 1.395(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(5) . ?
C5 C6 1.397(5) . ?
C5 C8 1.487(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.380(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(4) . ?
C8 C10 1.411(5) 2_566 ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
C10 C11 1.492(4) . ?
C11 C12 1.394(5) . ?
C11 C16 1.391(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(5) . ?
C14 C15 1.385(5) . ?
C14 C17 1.519(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.509(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.505(7) 2_777 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1A H1AD 0.9700 . ?
C1A Cl1A 1.650(8) . ?
C1A Cl2A 1.777(8) . ?
C1A Cl1B 1.90(2) . ?
C1A Cl2B 1.678(11) . ?
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 O4 C17 O3 33.6(4) . . . . ?
Cu1 O4 C17 C14 -142.9(2) . . . . ?
Cu1 N1 C19 C18 -40.8(3) . . . . ?
Cu1 N1 C20 C21 57.7(4) . . . . ?
Cu1 N2 C18 C19 -41.7(4) . . . . ?
Cu1 N2 C22 C21 54.8(4) . . . 2_777 ?
O1 C1 C2 C3 13.3(5) . . . . ?
O1 C1 C2 C7 -166.1(3) . . . . ?
O2 C1 C2 C3 -167.2(3) . . . . ?
O2 C1 C2 C7 13.4(5) . . . . ?
N1 C20 C21 C22 -70.3(5) . . . 2_777 ?
N2 C18 C19 N1 56.5(4) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C7 C6 178.7(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C2 C7 C6 -0.7(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C8 -176.7(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C4 C5 C8 C9 128.7(4) . . . . ?
C4 C5 C8 C10 -47.1(5) . . . 2_566 ?
C5 C6 C7 C2 0.7(5) . . . . ?
C5 C8 C9 C10 -175.3(3) . . . . ?
C6 C5 C8 C9 -46.7(5) . . . . ?
C6 C5 C8 C10 137.5(4) . . . 2_566 ?
C7 C2 C3 C4 -0.2(5) . . . . ?
C8 C5 C6 C7 175.8(3) . . . . ?
C8 C9 C10 C8 -0.8(6) . . . 2_566 ?
C8 C9 C10 C11 175.5(3) . . . . ?
C8 C10 C11 C12 -136.6(4) 2_566 . . . ?
C8 C10 C11 C16 47.6(5) 2_566 . . . ?
C9 C10 C11 C12 47.4(5) . . . . ?
C9 C10 C11 C16 -128.5(4) . . . . ?
C10 C8 C9 C10 0.8(6) 2_566 . . . ?
C10 C11 C12 C13 -174.9(3) . . . . ?
C10 C11 C16 C15 175.0(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C11 C16 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C12 C13 C14 C17 177.7(3) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C13 C14 C17 O3 179.1(3) . . . . ?
C13 C14 C17 O4 -4.0(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C15 C14 C17 O3 -2.5(5) . . . . ?
C15 C14 C17 O4 174.4(3) . . . . ?
C16 C11 C12 C13 1.0(5) . . . . ?
C17 C14 C15 C16 -177.5(3) . . . . ?
C18 N2 C22 C21 178.7(3) . . . 2_777 ?
C19 N1 C20 C21 -179.5(3) . . . . ?
C20 N1 C19 C18 -170.0(3) . . . . ?
C22 N2 C18 C19 -171.9(3) . . . . ?
