#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:03:23 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303675 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/10/7251088.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_7251088
loop_
_publ_author_name
'Nicholson, Elliot J.'
'Hanton, Lyall R.'
'Macreadie, Lauren K.'
_publ_section_title
;
 Metal ion influence on paddlewheel SBUs formed from a mixed donor
 multidentate ligand and the consequences for MOF structures
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7135
_journal_page_last               7145
_journal_paper_doi               10.1039/D5CE00470E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C27 H14 Cu1.5 N4 O5.5'
_chemical_formula_weight         577.73
_space_group_crystal_system      tetragonal
_space_group_IT_number           133
_space_group_name_Hall           '-P 4ac 2b'
_space_group_name_H-M_alt        'P 42/n b c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-05-01 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.051(5)
_cell_length_b                   32.051(5)
_cell_length_c                   28.537(6)
_cell_measurement_reflns_used    17488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.4
_cell_volume                     29315(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            389799
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.283
_diffrn_reflns_theta_min         1.427
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Bruker, 2001)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.524
_exptl_crystal_description       Block
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.387
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         17488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1319P)²+1.4470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12674
_reflns_number_total             17488
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00470e2.cif
_cod_data_source_block           CuL1(alpha)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7251087--7251092.cif.
;
_cod_original_cell_volume        29316(10)
_cod_original_sg_symbol_H-M      'P 42/n b c'
_cod_original_formula_sum        'C27 H14 Cu1.50 N4 O5.50'
_cod_database_code               7251088
_shelx_shelxl_version_number     2016/6
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z'
'x, -y+1/2, -z'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, z'
'-x, y-1/2, z'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
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
C1 C 0.36431(9) 1.02423(8) 0.78933(8) 0.1183(9) Uani 1 1 d . . . . .
H1 H 0.341278 1.036896 0.804711 0.142 Uiso 1 1 calc R U . . .
C2 C 0.40933(10) 1.09172(8) 0.62900(9) 0.1273(10) Uani 1 1 d . . . . .
H2 H 0.394417 1.115923 0.619584 0.153 Uiso 1 1 calc R U . . .
C3 C 0.38277(10) 0.98907(8) 0.80995(10) 0.1377(11) Uani 1 1 d . . . . .
H3 H 0.372303 0.978274 0.838637 0.165 Uiso 1 1 calc R U . . .
C4 C 0.40974(7) 1.02164(6) 0.72751(7) 0.0936(6) Uani 1 1 d . . . . .
C5 C 0.42196(8) 1.03976(6) 0.68315(7) 0.0953(6) Uani 1 1 d . . . . .
C6 C 0.43982(12) 1.07606(10) 0.59983(10) 0.1529(13) Uani 1 1 d . . . . .
H6 H 0.444968 1.089103 0.570498 0.184 Uiso 1 1 calc R U . . .
C7 C 0.41565(10) 0.97067(8) 0.78854(9) 0.1334(11) Uani 1 1 d . . . . .
H7 H 0.428977 0.947318 0.802557 0.160 Uiso 1 1 calc R U . . .
C8 C 0.42994(8) 0.98632(7) 0.74546(8) 0.1061(7) Uani 1 1 d . . . . .
C9 C 0.45410(9) 1.02254(7) 0.65618(8) 0.1115(8) Uani 1 1 d . . . . .
C10 C 0.46253(12) 1.04223(9) 0.61258(10) 0.1543(14) Uani 1 1 d . . . . .
H10 H 0.483836 1.031817 0.592608 0.185 Uiso 1 1 calc R U . . .
C11 C 0.46270(8) 0.96948(7) 0.71749(8) 0.1057(7) Uani 1 1 d . . . . .
C12 C 0.47437(8) 0.98685(7) 0.67526(8) 0.1085(8) Uani 1 1 d . . . . .
C13 C 0.51227(9) 0.93255(7) 0.68758(9) 0.1163(8) Uani 1 1 d . . . . .
C14 C 0.54117(8) 0.89715(8) 0.68024(9) 0.1150(8) Uani 1 1 d . . . . .
C15 C 0.55339(12) 0.87185(10) 0.71534(10) 0.1520(14) Uani 1 1 d . . . . .
H15 H 0.544816 0.877843 0.746487 0.182 Uiso 1 1 calc R U . . .
C16 C 0.55734(12) 0.88978(10) 0.63639(12) 0.1669(16) Uani 1 1 d . . . . .
H16 H 0.551479 0.908669 0.611588 0.200 Uiso 1 1 calc R U . . .
C17 C 0.57805(11) 0.83751(10) 0.70700(10) 0.1384(12) Uani 1 1 d . . . . .
H17 H 0.585743 0.820232 0.732629 0.166 Uiso 1 1 calc R U . . .
C18 C 0.58193(11) 0.85535(9) 0.62799(12) 0.1537(14) Uani 1 1 d . . . . .
H18 H 0.592327 0.850716 0.597257 0.184 Uiso 1 1 calc R U . . .
C19 C 0.59188(7) 0.82736(6) 0.66306(8) 0.0951(6) Uani 1 1 d . . . . .
C20 C 0.61670(6) 0.78929(6) 0.65290(7) 0.0827(5) Uani 1 1 d . . . . .
C21 C 0.61242(6) 0.75372(5) 0.68067(7) 0.0789(4) Uani 1 1 d . . . . .
H21 H 0.594444 0.754347 0.707132 0.095 Uiso 1 1 calc R U . . .
C22 C 0.64426(6) 0.78811(5) 0.61541(6) 0.0782(4) Uani 1 1 d . . . . .
H22 H 0.648267 0.812404 0.596876 0.094 Uiso 1 1 calc R U . . .
C23 C 0.63424(5) 0.71720(5) 0.67006(6) 0.0710(4) Uani 1 1 d . . . . .
C24 C 0.66620(5) 0.75167(5) 0.60455(6) 0.0699(4) Uani 1 1 d . . . . .
C25 C 0.66075(5) 0.71625(5) 0.63159(6) 0.0686(3) Uani 1 1 d . . . . .
H25 H 0.675152 0.691278 0.623832 0.082 Uiso 1 1 calc R U . . .
C26 C 0.62855(5) 0.67925(5) 0.70005(6) 0.0733(4) Uani 1 1 d . . . . .
C27 C 0.69593(5) 0.75132(5) 0.56396(6) 0.0666(4) Uani 1 1 d . . . . .
N1 N 0.37743(6) 1.04042(5) 0.74974(6) 0.0931(5) Uani 1 1 d . . . . .
N2 N 0.40009(6) 1.07411(5) 0.66982(6) 0.0968(5) Uani 1 1 d . . . . .
N3 N 0.48721(7) 0.93514(6) 0.72537(7) 0.1142(7) Uani 1 1 d . . . . .
H26 H 0.486691 0.918406 0.749813 0.137 Uiso 1 1 calc R U . . .
N4 N 0.50585(7) 0.96283(6) 0.65674(7) 0.1186(7) Uani 1 1 d . . . . .
O1 O 0.60458(4) 0.68243(4) 0.73427(5) 0.0849(3) Uani 1 1 d . . . . .
O2 O 0.64801(4) 0.64690(4) 0.68801(5) 0.0832(3) Uani 1 1 d . . . . .
O3 O 0.70333(4) 0.78543(3) 0.54412(4) 0.0730(3) Uani 1 1 d . . . . .
O4 O 0.71151(4) 0.71639(3) 0.55322(4) 0.0725(3) Uani 1 1 d . . . . .
O5 O 0.56268(6) 0.69424(7) 0.82439(7) 0.1362(6) Uani 1 1 d . . . . .
O6 O 0.750000 0.85759(6) 0.500000 0.1085(7) Uani 1 2 d S T P . .
Cu2 Cu 0.59107(2) 0.64390(2) 0.78442(2) 0.08092(10) Uani 1 1 d . . . . .
Cu1 Cu 0.750000 0.79128(2) 0.500000 0.05873(10) Uani 1 2 d S T P . .
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'
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'
Cu Cu 0.3201 1.2651 '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 C1 C3 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
C3 C1 H1 118.5 . . ?
N2 C2 C6 122.2(2) . . ?
N2 C2 H2 118.9 . . ?
C6 C2 H2 118.9 . . ?
C7 C3 C1 119.3(2) . . ?
C7 C3 H3 120.4 . . ?
C1 C3 H3 120.4 . . ?
N1 C4 C8 122.74(18) . . ?
N1 C4 C5 115.96(17) . . ?
C8 C4 C5 121.28(17) . . ?
N2 C5 C9 123.04(18) . . ?
N2 C5 C4 115.49(17) . . ?
C9 C5 C4 121.47(18) . . ?
C10 C6 C2 120.6(2) . . ?
C10 C6 H6 119.7 . . ?
C2 C6 H6 119.7 . . ?
C3 C7 C8 119.6(2) . . ?
C3 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C4 C8 C7 117.26(19) . . ?
C4 C8 C11 116.21(18) . . ?
C7 C8 C11 126.52(19) . . ?
C5 C9 C10 116.5(2) . . ?
C5 C9 C12 116.26(19) . . ?
C10 C9 C12 127.2(2) . . ?
C6 C10 C9 119.2(2) . . ?
C6 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N3 C11 C12 108.17(18) . . ?
N3 C11 C8 129.39(19) . . ?
C12 C11 C8 122.43(19) . . ?
N4 C12 C11 107.99(19) . . ?
N4 C12 C9 129.6(2) . . ?
C11 C12 C9 122.33(19) . . ?
N4 C13 N3 113.18(19) . . ?
N4 C13 C14 124.4(2) . . ?
N3 C13 C14 122.2(2) . . ?
C15 C14 C16 117.6(2) . . ?
C15 C14 C13 122.6(2) . . ?
C16 C14 C13 119.8(2) . . ?
C14 C15 C17 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C17 C15 H15 119.3 . . ?
C14 C16 C18 120.8(3) . . ?
C14 C16 H16 119.6 . . ?
C18 C16 H16 119.6 . . ?
C19 C17 C15 122.3(2) . . ?
C19 C17 H17 118.8 . . ?
C15 C17 H17 118.8 . . ?
C16 C18 C19 121.8(3) . . ?
C16 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C17 C19 C18 115.8(2) . . ?
C17 C19 C20 123.2(2) . . ?
C18 C19 C20 121.05(19) . . ?
C22 C20 C21 118.56(16) . . ?
C22 C20 C19 120.91(16) . . ?
C21 C20 C19 120.53(16) . . ?
C20 C21 C23 120.82(16) . . ?
C20 C21 H21 119.6 . . ?
C23 C21 H21 119.6 . . ?
C20 C22 C24 120.92(16) . . ?
C20 C22 H22 119.5 . . ?
C24 C22 H22 119.5 . . ?
C25 C23 C21 119.76(15) . . ?
C25 C23 C26 120.55(15) . . ?
C21 C23 C26 119.69(15) . . ?
C25 C24 C22 119.89(15) . . ?
C25 C24 C27 120.29(14) . . ?
C22 C24 C27 119.82(14) . . ?
C24 C25 C23 119.99(14) . . ?
C24 C25 H25 120.0 . . ?
C23 C25 H25 120.0 . . ?
O1 C26 O2 125.94(16) . . ?
O1 C26 C23 117.13(15) . . ?
O2 C26 C23 116.92(15) . . ?
O3 C27 O4 126.03(15) . . ?
O3 C27 C24 117.53(14) . . ?
O4 C27 C24 116.44(13) . . ?
C1 N1 C4 118.15(17) . . ?
C1 N1 Cu2 128.82(14) . 12_667 ?
C4 N1 Cu2 113.03(12) . 12_667 ?
C2 N2 C5 118.34(17) . . ?
C2 N2 Cu2 127.97(15) . 12_667 ?
C5 N2 Cu2 113.68(13) . 12_667 ?
C13 N3 C11 105.06(18) . . ?
C13 N3 H26 127.5 . . ?
C11 N3 H26 127.5 . . ?
C13 N4 C12 105.59(18) . . ?
C26 O1 Cu2 131.57(12) . . ?
C26 O2 Cu2 127.58(11) . 7_556 ?
C27 O3 Cu1 121.11(10) . . ?
C27 O4 Cu1 122.99(10) . 2_665 ?
O1 Cu2 O2 92.84(6) . 7_556 ?
O1 Cu2 N2 173.16(7) . 11_567 ?
O2 Cu2 N2 91.92(6) 7_556 11_567 ?
O1 Cu2 N1 92.24(6) . 11_567 ?
O2 Cu2 N1 162.51(7) 7_556 11_567 ?
N2 Cu2 N1 81.79(6) 11_567 11_567 ?
O1 Cu2 O5 90.46(7) . . ?
O2 Cu2 O5 96.98(7) 7_556 . ?
N2 Cu2 O5 93.84(9) 11_567 . ?
N1 Cu2 O5 99.70(8) 11_567 . ?
O3 Cu1 O3 169.05(6) 5_656 . ?
O3 Cu1 O4 88.33(5) 5_656 6_566 ?
O3 Cu1 O4 90.31(5) . 6_566 ?
O3 Cu1 O4 90.31(5) 5_656 2_665 ?
O3 Cu1 O4 88.33(5) . 2_665 ?
O4 Cu1 O4 165.69(6) 6_566 2_665 ?
O3 Cu1 O6 95.47(3) 5_656 . ?
O3 Cu1 O6 95.47(3) . . ?
O4 Cu1 O6 97.15(3) 6_566 . ?
O4 Cu1 O6 97.15(3) 2_665 . ?
O3 Cu1 Cu1 84.53(3) 5_656 2_665 ?
O3 Cu1 Cu1 84.53(3) . 2_665 ?
O4 Cu1 Cu1 82.85(3) 6_566 2_665 ?
O4 Cu1 Cu1 82.85(3) 2_665 2_665 ?
O6 Cu1 Cu1 180.0 . 2_665 ?
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
C1 N1 1.313(2) . ?
C1 C3 1.402(3) . ?
C1 H1 0.9500 . ?
C2 N2 1.328(3) . ?
C2 C6 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C7 1.353(3) . ?
C3 H3 0.9500 . ?
C4 N1 1.356(2) . ?
C4 C8 1.401(3) . ?
C4 C5 1.447(3) . ?
C5 N2 1.359(2) . ?
C5 C9 1.399(3) . ?
C6 C10 1.356(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(3) . ?
C7 H7 0.9500 . ?
C8 C11 1.425(3) . ?
C9 C10 1.421(3) . ?
C9 C12 1.424(3) . ?
C10 H10 0.9500 . ?
C11 N3 1.371(3) . ?
C11 C12 1.379(3) . ?
C12 N4 1.375(3) . ?
C13 N4 1.326(3) . ?
C13 N3 1.347(3) . ?
C13 C14 1.480(3) . ?
C14 C15 1.347(4) . ?
C14 C16 1.375(4) . ?
C15 C17 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C18 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C19 1.369(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.485(2) . ?
C20 C22 1.388(2) . ?
C20 C21 1.395(2) . ?
C21 C23 1.397(2) . ?
C21 H21 0.9500 . ?
C22 C24 1.398(2) . ?
C22 H22 0.9500 . ?
C23 C25 1.388(2) . ?
C23 C26 1.499(2) . ?
C24 C25 1.384(2) . ?
C24 C27 1.500(2) . ?
C25 H25 0.9500 . ?
C26 O1 1.247(2) . ?
C26 O2 1.258(2) . ?
C27 O3 1.2539(18) . ?
C27 O4 1.2635(18) . ?
N1 Cu2 2.0132(16) 12_667 ?
N2 Cu2 1.9972(17) 12_667 ?
N3 H26 0.8800 . ?
O1 Cu2 1.9392(12) . ?
O2 Cu2 1.9591(12) 7_556 ?
O3 Cu1 1.9641(11) . ?
O4 Cu1 1.9720(11) 2_665 ?
O5 Cu2 2.1754(19) . ?
O6 Cu1 2.1256(19) . ?
Cu1 Cu1 2.6459(6) 2_665 ?
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
N1 C1 C3 C7 0.1(6) . . . . ?
N1 C4 C5 N2 1.6(4) . . . . ?
C8 C4 C5 N2 -179.6(2) . . . . ?
N1 C4 C5 C9 -178.2(2) . . . . ?
C8 C4 C5 C9 0.7(4) . . . . ?
N2 C2 C6 C10 -1.8(6) . . . . ?
C1 C3 C7 C8 -1.8(6) . . . . ?
N1 C4 C8 C7 -0.6(4) . . . . ?
C5 C4 C8 C7 -179.3(3) . . . . ?
N1 C4 C8 C11 178.5(2) . . . . ?
C5 C4 C8 C11 -0.3(4) . . . . ?
C3 C7 C8 C4 2.0(5) . . . . ?
C3 C7 C8 C11 -176.9(3) . . . . ?
N2 C5 C9 C10 -1.6(5) . . . . ?
C4 C5 C9 C10 178.2(3) . . . . ?
N2 C5 C9 C12 179.2(3) . . . . ?
C4 C5 C9 C12 -1.1(4) . . . . ?
C2 C6 C10 C9 1.1(6) . . . . ?
C5 C9 C10 C6 0.5(6) . . . . ?
C12 C9 C10 C6 179.7(4) . . . . ?
C4 C8 C11 N3 -178.6(3) . . . . ?
C7 C8 C11 N3 0.3(6) . . . . ?
C4 C8 C11 C12 0.5(4) . . . . ?
C7 C8 C11 C12 179.4(3) . . . . ?
N3 C11 C12 N4 0.7(4) . . . . ?
C8 C11 C12 N4 -178.5(3) . . . . ?
N3 C11 C12 C9 178.3(3) . . . . ?
C8 C11 C12 C9 -1.0(5) . . . . ?
C5 C9 C12 N4 178.2(3) . . . . ?
C10 C9 C12 N4 -0.9(6) . . . . ?
C5 C9 C12 C11 1.2(4) . . . . ?
C10 C9 C12 C11 -177.9(3) . . . . ?
N4 C13 C14 C15 166.1(4) . . . . ?
N3 C13 C14 C15 -19.4(5) . . . . ?
N4 C13 C14 C16 -12.3(5) . . . . ?
N3 C13 C14 C16 162.2(3) . . . . ?
C16 C14 C15 C17 -6.0(6) . . . . ?
C13 C14 C15 C17 175.6(4) . . . . ?
C15 C14 C16 C18 6.1(6) . . . . ?
C13 C14 C16 C18 -175.4(4) . . . . ?
C14 C15 C17 C19 0.7(7) . . . . ?
C14 C16 C18 C19 -1.1(7) . . . . ?
C15 C17 C19 C18 4.3(6) . . . . ?
C15 C17 C19 C20 -176.8(4) . . . . ?
C16 C18 C19 C17 -4.1(6) . . . . ?
C16 C18 C19 C20 177.0(3) . . . . ?
C17 C19 C20 C22 -152.6(3) . . . . ?
C18 C19 C20 C22 26.3(4) . . . . ?
C17 C19 C20 C21 28.1(4) . . . . ?
C18 C19 C20 C21 -153.0(3) . . . . ?
C22 C20 C21 C23 -2.3(3) . . . . ?
C19 C20 C21 C23 177.1(2) . . . . ?
C21 C20 C22 C24 2.3(3) . . . . ?
C19 C20 C22 C24 -177.05(19) . . . . ?
C20 C21 C23 C25 0.4(3) . . . . ?
C20 C21 C23 C26 -179.05(18) . . . . ?
C20 C22 C24 C25 -0.5(3) . . . . ?
C20 C22 C24 C27 -179.73(18) . . . . ?
C22 C24 C25 C23 -1.4(3) . . . . ?
C27 C24 C25 C23 177.83(16) . . . . ?
C21 C23 C25 C24 1.5(3) . . . . ?
C26 C23 C25 C24 -179.09(16) . . . . ?
C25 C23 C26 O1 179.35(16) . . . . ?
C21 C23 C26 O1 -1.2(3) . . . . ?
C25 C23 C26 O2 -1.5(2) . . . . ?
C21 C23 C26 O2 177.91(17) . . . . ?
C25 C24 C27 O3 -171.83(16) . . . . ?
C22 C24 C27 O3 7.4(3) . . . . ?
C25 C24 C27 O4 7.6(2) . . . . ?
C22 C24 C27 O4 -173.12(16) . . . . ?
C3 C1 N1 C4 1.4(5) . . . . ?
C3 C1 N1 Cu2 -178.5(3) . . . 12_667 ?
C8 C4 N1 C1 -1.1(4) . . . . ?
C5 C4 N1 C1 177.7(3) . . . . ?
C8 C4 N1 Cu2 178.8(2) . . . 12_667 ?
C5 C4 N1 Cu2 -2.4(3) . . . 12_667 ?
C6 C2 N2 C5 0.7(5) . . . . ?
C6 C2 N2 Cu2 -177.9(3) . . . 12_667 ?
C9 C5 N2 C2 1.0(4) . . . . ?
C4 C5 N2 C2 -178.8(3) . . . . ?
C9 C5 N2 Cu2 179.8(2) . . . 12_667 ?
C4 C5 N2 Cu2 0.1(3) . . . 12_667 ?
N4 C13 N3 C11 0.7(4) . . . . ?
C14 C13 N3 C11 -174.3(3) . . . . ?
C12 C11 N3 C13 -0.9(3) . . . . ?
C8 C11 N3 C13 178.3(3) . . . . ?
N3 C13 N4 C12 -0.3(4) . . . . ?
C14 C13 N4 C12 174.6(3) . . . . ?
C11 C12 N4 C13 -0.3(3) . . . . ?
C9 C12 N4 C13 -177.6(3) . . . . ?
O2 C26 O1 Cu2 6.2(3) . . . . ?
C23 C26 O1 Cu2 -174.78(12) . . . . ?
O1 C26 O2 Cu2 4.9(3) . . . 7_556 ?
C23 C26 O2 Cu2 -174.07(11) . . . 7_556 ?
O4 C27 O3 Cu1 -12.5(3) . . . . ?
C24 C27 O3 Cu1 166.85(11) . . . . ?
O3 C27 O4 Cu1 -2.4(3) . . . 2_665 ?
C24 C27 O4 Cu1 178.23(11) . . . 2_665 ?
