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#$Date: 2025-03-04 07:06:02 +0200 (Tue, 04 Mar 2025) $
#$Revision: 297959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/82/7718213.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_7718213
loop_
_publ_author_name
'Maďar, Milan'
'Faltejsek, Jan'
'Bušková, Hana'
'Koláčná, Lucie'
'Jaroš, Adam'
'Kotek, Jan'
'Straka, Michal'
'Kubíček, Vojtěch'
'Ludvík, Jiří'
_publ_section_title
;
 Unusual variability of isomers in copper(II) complexes with
 1,8-bis(2-hydroxybenzyl)-cyclam.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3127
_journal_page_last               3140
_journal_paper_doi               10.1039/d4dt03166k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C24 H34 Cu N4 O2, 2(C H4 O)'
_chemical_formula_sum            'C26 H42 Cu N4 O4'
_chemical_formula_weight         538.17
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.0640(10)
_cell_angle_beta                 105.3310(10)
_cell_angle_gamma                90.9600(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8895(3)
_cell_length_b                   10.6168(3)
_cell_length_c                   14.1906(4)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4538
_cell_measurement_theta_min      2.3809
_cell_volume                     1268.95(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.952
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       prism
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0284
_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)+(0.0372P)²+0.8228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5289
_reflns_number_total             5808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03166k2.cif
_cod_data_source_block           cute2phoh_lioh
_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/current/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 
;
_cod_database_code               7718213
_shelx_shelxl_version_number     2014/7
_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_min   0.874
_shelx_estimated_absorpt_t_max   0.906
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
Cu1A Cu 0.5000 0.5000 1.0000 0.01041(7) Uani 1 2 d S . P . .
N1A N 0.32747(14) 0.35487(11) 0.94096(8) 0.0128(2) Uani 1 1 d . . . . .
C2A C 0.18181(16) 0.41431(15) 0.95450(11) 0.0167(3) Uani 1 1 d . . . . .
H2A H 0.1752 0.4132 1.0229 0.020 Uiso 1 1 calc R U . . .
H2B H 0.0900 0.3626 0.9076 0.020 Uiso 1 1 calc R U . . .
C3A C 0.17644(16) 0.55137(15) 0.93700(11) 0.0173(3) Uani 1 1 d . . . . .
H3A H 0.1529 0.5515 0.8648 0.021 Uiso 1 1 calc R U . . .
H3B H 0.0923 0.5937 0.9618 0.021 Uiso 1 1 calc R U . . .
N4A N 0.32823(14) 0.62301(11) 0.98901(9) 0.0132(2) Uani 1 1 d . . . . .
H4A H 0.333(2) 0.6498(18) 1.0521(15) 0.021(5) Uiso 1 1 d . . . . .
C5A C 0.34718(18) 0.73700(14) 0.94523(11) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.2564 0.7897 0.9457 0.021 Uiso 1 1 calc R U . . .
H5B H 0.3480 0.7086 0.8751 0.021 Uiso 1 1 calc R U . . .
C6A C 0.49589(19) 0.81880(14) 1.00062(11) 0.0190(3) Uani 1 1 d . . . . .
H6A H 0.4931 0.8485 1.0702 0.023 Uiso 1 1 calc R U . . .
H6B H 0.4983 0.8956 0.9701 0.023 Uiso 1 1 calc R U . . .
C7A C 0.64570(18) 0.75148(14) 1.00134(11) 0.0171(3) Uani 1 1 d . . . . .
H7A H 0.6445 0.7164 0.9317 0.021 Uiso 1 1 calc R U . . .
H7B H 0.7352 0.8160 1.0291 0.021 Uiso 1 1 calc R U . . .
C8A C 0.31162(18) 0.29890(14) 0.83375(10) 0.0161(3) Uani 1 1 d . . . . .
H8A H 0.4095 0.2584 0.8289 0.019 Uiso 1 1 calc R U . . .
H8B H 0.2261 0.2305 0.8112 0.019 Uiso 1 1 calc R U . . .
C9A C 0.27894(17) 0.39279(14) 0.76441(10) 0.0149(3) Uani 1 1 d . . . . .
C10A C 0.40019(17) 0.48436(14) 0.76926(10) 0.0143(3) Uani 1 1 d . . . . .
O10A O 0.53511(12) 0.49083(10) 0.83666(7) 0.0160(2) Uani 1 1 d . . . . .
C11A C 0.36592(19) 0.56861(15) 0.70068(11) 0.0191(3) Uani 1 1 d . . . . .
H11A H 0.4450 0.6296 0.7002 0.023 Uiso 1 1 calc R U . . .
C12A C 0.2193(2) 0.56430(16) 0.63401(11) 0.0224(3) Uani 1 1 d . . . . .
H12A H 0.1993 0.6233 0.5897 0.027 Uiso 1 1 calc R U . . .
C13A C 0.10171(19) 0.47514(17) 0.63111(11) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.0014 0.4728 0.5856 0.029 Uiso 1 1 calc R U . . .
C14A C 0.13361(18) 0.38926(16) 0.69621(11) 0.0213(3) Uani 1 1 d . . . . .
H14A H 0.0544 0.3268 0.6941 0.026 Uiso 1 1 calc R U . . .
Cu1C Cu 0.5000 0.0000 0.5000 0.01161(7) Uani 1 2 d S . P . .
N1C N 0.58338(14) 0.18545(11) 0.55848(9) 0.0145(2) Uani 1 1 d . . . . .
C2C C 0.74561(18) 0.19112(15) 0.54842(12) 0.0202(3) Uani 1 1 d . . . . .
H2C H 0.8042 0.2690 0.5926 0.024 Uiso 1 1 calc R U . . .
H2D H 0.7422 0.1975 0.4791 0.024 Uiso 1 1 calc R U . . .
C3C C 0.83060(18) 0.07385(15) 0.57483(11) 0.0201(3) Uani 1 1 d . . . . .
H3C H 0.9300 0.0724 0.5558 0.024 Uiso 1 1 calc R U . . .
H3D H 0.8551 0.0766 0.6474 0.024 Uiso 1 1 calc R U . . .
N4C N 0.72843(15) -0.04327(12) 0.52058(9) 0.0171(3) Uani 1 1 d . . . . .
H4C H 0.739(2) -0.0569(19) 0.4597(16) 0.028(5) Uiso 1 1 d . . . . .
C5C C 0.77756(18) -0.15636(15) 0.56536(11) 0.0202(3) Uani 1 1 d . . . . .
H5C H 0.7683 -0.1413 0.6344 0.024 Uiso 1 1 calc R U . . .
H5D H 0.8887 -0.1683 0.5680 0.024 Uiso 1 1 calc R U . . .
C6C C 0.67968(19) -0.27718(15) 0.50702(11) 0.0221(3) Uani 1 1 d . . . . .
H6C H 0.7224 -0.3507 0.5374 0.027 Uiso 1 1 calc R U . . .
H6D H 0.6905 -0.2917 0.4384 0.027 Uiso 1 1 calc R U . . .
C7C C 0.50671(19) -0.27532(14) 0.50200(11) 0.0197(3) Uani 1 1 d . . . . .
H7C H 0.4579 -0.3631 0.4743 0.024 Uiso 1 1 calc R U . . .
H7D H 0.4966 -0.2523 0.5706 0.024 Uiso 1 1 calc R U . . .
C8C C 0.57967(18) 0.22871(14) 0.66442(10) 0.0179(3) Uani 1 1 d . . . . .
H8C H 0.6272 0.3175 0.6871 0.021 Uiso 1 1 calc R U . . .
H8D H 0.4689 0.2314 0.6656 0.021 Uiso 1 1 calc R U . . .
C9C C 0.66057(17) 0.14955(14) 0.73838(10) 0.0143(3) Uani 1 1 d . . . . .
C10C C 0.59659(17) 0.02394(14) 0.73199(10) 0.0156(3) Uani 1 1 d . . . . .
O10C O 0.47705(13) -0.02702(11) 0.65794(8) 0.0205(2) Uani 1 1 d . . . . .
C11C C 0.66942(19) -0.04353(15) 0.80741(11) 0.0192(3) Uani 1 1 d . . . . .
H11C H 0.6275 -0.1268 0.8064 0.023 Uiso 1 1 calc R U . . .
C12C C 0.80035(19) 0.00852(15) 0.88272(11) 0.0199(3) Uani 1 1 d . . . . .
H12C H 0.8478 -0.0400 0.9316 0.024 Uiso 1 1 calc R U . . .
C13C C 0.86299(17) 0.13079(15) 0.88750(11) 0.0183(3) Uani 1 1 d . . . . .
H13C H 0.9532 0.1662 0.9390 0.022 Uiso 1 1 calc R U . . .
C14C C 0.79112(17) 0.20077(14) 0.81535(10) 0.0162(3) Uani 1 1 d . . . . .
H14C H 0.8321 0.2852 0.8188 0.019 Uiso 1 1 calc R U . . .
C1M C 0.8322(2) 0.63567(18) 0.77165(14) 0.0299(4) Uani 1 1 d . . . . .
H1MA H 0.8608 0.7008 0.8326 0.045 Uiso 1 1 calc R U . . .
H1MB H 0.7365 0.6577 0.7265 0.045 Uiso 1 1 calc R U . . .
H1MC H 0.9171 0.6324 0.7393 0.045 Uiso 1 1 calc R U . . .
O1M O 0.80700(15) 0.51608(11) 0.79525(10) 0.0249(3) Uani 1 1 d . . . . .
H1MO H 0.727(3) 0.512(2) 0.8017(17) 0.035(6) Uiso 1 1 d . . . . .
C2M C 0.1677(2) -0.06955(18) 0.75727(13) 0.0289(4) Uani 1 1 d . . . . .
H2MA H 0.2508 -0.0354 0.8177 0.043 Uiso 1 1 calc R U . . .
H2MB H 0.1691 -0.1631 0.7423 0.043 Uiso 1 1 calc R U . . .
H2MC H 0.0662 -0.0462 0.7674 0.043 Uiso 1 1 calc R U . . .
O2M O 0.19212(17) -0.01795(16) 0.67758(10) 0.0387(3) Uani 1 1 d . . . . .
H2MO H 0.275(3) -0.026(3) 0.678(2) 0.055(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 0.0033 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
N4A Cu1A N4A 180.0 . 2_667 ?
N4A Cu1A N1A 87.20(5) . . ?
N4A Cu1A N1A 92.80(5) 2_667 . ?
N4A Cu1A N1A 92.79(5) . 2_667 ?
N4A Cu1A N1A 87.21(5) 2_667 2_667 ?
N1A Cu1A N1A 180.0 . 2_667 ?
N4A Cu1A O10A 82.32(4) . 2_667 ?
N4A Cu1A O10A 97.67(4) 2_667 2_667 ?
N1A Cu1A O10A 91.27(4) . 2_667 ?
N1A Cu1A O10A 88.73(4) 2_667 2_667 ?
N4A Cu1A O10A 97.67(4) . . ?
N4A Cu1A O10A 82.33(4) 2_667 . ?
N1A Cu1A O10A 88.73(4) . . ?
N1A Cu1A O10A 91.27(4) 2_667 . ?
O10A Cu1A O10A 180.0 2_667 . ?
C2A N1A C7A 107.63(11) . 2_667 ?
C2A N1A C8A 111.52(11) . . ?
C7A N1A C8A 108.11(11) 2_667 . ?
C2A N1A Cu1A 104.56(8) . . ?
C7A N1A Cu1A 111.11(9) 2_667 . ?
C8A N1A Cu1A 113.76(8) . . ?
N1A C2A C3A 112.32(11) . . ?
N1A C2A H2A 109.1 . . ?
C3A C2A H2A 109.1 . . ?
N1A C2A H2B 109.1 . . ?
C3A C2A H2B 109.1 . . ?
H2A C2A H2B 107.9 . . ?
N4A C3A C2A 110.06(11) . . ?
N4A C3A H3A 109.6 . . ?
C2A C3A H3A 109.6 . . ?
N4A C3A H3B 109.6 . . ?
C2A C3A H3B 109.6 . . ?
H3A C3A H3B 108.2 . . ?
C3A N4A C5A 110.73(11) . . ?
C3A N4A Cu1A 109.30(9) . . ?
C5A N4A Cu1A 117.48(9) . . ?
C3A N4A H4A 110.1(12) . . ?
C5A N4A H4A 107.7(12) . . ?
Cu1A N4A H4A 100.9(12) . . ?
N4A C5A C6A 112.74(12) . . ?
N4A C5A H5A 109.0 . . ?
C6A C5A H5A 109.0 . . ?
N4A C5A H5B 109.0 . . ?
C6A C5A H5B 109.0 . . ?
H5A C5A H5B 107.8 . . ?
C5A C6A C7A 114.66(12) . . ?
C5A C6A H6A 108.6 . . ?
C7A C6A H6A 108.6 . . ?
C5A C6A H6B 108.6 . . ?
C7A C6A H6B 108.6 . . ?
H6A C6A H6B 107.6 . . ?
N1A C7A C6A 115.46(12) 2_667 . ?
N1A C7A H7A 108.4 2_667 . ?
C6A C7A H7A 108.4 . . ?
N1A C7A H7B 108.4 2_667 . ?
C6A C7A H7B 108.4 . . ?
H7A C7A H7B 107.5 . . ?
C9A C8A N1A 115.08(12) . . ?
C9A C8A H8A 108.5 . . ?
N1A C8A H8A 108.5 . . ?
C9A C8A H8B 108.5 . . ?
N1A C8A H8B 108.5 . . ?
H8A C8A H8B 107.5 . . ?
C14A C9A C10A 120.79(13) . . ?
C14A C9A C8A 120.69(13) . . ?
C10A C9A C8A 118.52(13) . . ?
O10A C10A C11A 122.77(13) . . ?
O10A C10A C9A 120.52(13) . . ?
C11A C10A C9A 116.68(13) . . ?
C10A O10A Cu1A 111.30(8) . . ?
C12A C11A C10A 121.51(14) . . ?
C12A C11A H11A 119.2 . . ?
C10A C11A H11A 119.2 . . ?
C13A C12A C11A 121.00(14) . . ?
C13A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C12A C13A C14A 118.60(14) . . ?
C12A C13A H13A 120.7 . . ?
C14A C13A H13A 120.7 . . ?
C13A C14A C9A 121.40(15) . . ?
C13A C14A H14A 119.3 . . ?
C9A C14A H14A 119.3 . . ?
N1C Cu1C N1C 180.0 2_656 . ?
N1C Cu1C N4C 86.64(5) 2_656 2_656 ?
N1C Cu1C N4C 93.37(5) . 2_656 ?
N1C Cu1C N4C 93.36(5) 2_656 . ?
N1C Cu1C N4C 86.64(5) . . ?
N4C Cu1C N4C 180.00(7) 2_656 . ?
N1C Cu1C O10C 89.64(4) 2_656 2_656 ?
N1C Cu1C O10C 90.36(4) . 2_656 ?
N4C Cu1C O10C 97.26(5) 2_656 2_656 ?
N4C Cu1C O10C 82.74(5) . 2_656 ?
N1C Cu1C O10C 90.36(4) 2_656 . ?
N1C Cu1C O10C 89.64(4) . . ?
N4C Cu1C O10C 82.74(5) 2_656 . ?
N4C Cu1C O10C 97.26(5) . . ?
O10C Cu1C O10C 180.0 2_656 . ?
C2C N1C C7C 107.45(11) . 2_656 ?
C2C N1C C8C 111.65(11) . . ?
C7C N1C C8C 107.88(11) 2_656 . ?
C2C N1C Cu1C 104.74(9) . . ?
C7C N1C Cu1C 110.87(9) 2_656 . ?
C8C N1C Cu1C 114.08(9) . . ?
N1C C2C C3C 111.85(12) . . ?
N1C C2C H2C 109.2 . . ?
C3C C2C H2C 109.2 . . ?
N1C C2C H2D 109.2 . . ?
C3C C2C H2D 109.2 . . ?
H2C C2C H2D 107.9 . . ?
N4C C3C C2C 108.76(12) . . ?
N4C C3C H3C 109.9 . . ?
C2C C3C H3C 109.9 . . ?
N4C C3C H3D 109.9 . . ?
C2C C3C H3D 109.9 . . ?
H3C C3C H3D 108.3 . . ?
C5C N4C C3C 111.80(12) . . ?
C5C N4C Cu1C 117.78(10) . . ?
C3C N4C Cu1C 108.70(9) . . ?
C5C N4C H4C 108.4(13) . . ?
C3C N4C H4C 105.9(13) . . ?
Cu1C N4C H4C 103.2(13) . . ?
N4C C5C C6C 111.98(12) . . ?
N4C C5C H5C 109.2 . . ?
C6C C5C H5C 109.2 . . ?
N4C C5C H5D 109.2 . . ?
C6C C5C H5D 109.2 . . ?
H5C C5C H5D 107.9 . . ?
C5C C6C C7C 114.95(13) . . ?
C5C C6C H6C 108.5 . . ?
C7C C6C H6C 108.5 . . ?
C5C C6C H6D 108.5 . . ?
C7C C6C H6D 108.5 . . ?
H6C C6C H6D 107.5 . . ?
N1C C7C C6C 115.72(13) 2_656 . ?
N1C C7C H7C 108.4 2_656 . ?
C6C C7C H7C 108.4 . . ?
N1C C7C H7D 108.4 2_656 . ?
C6C C7C H7D 108.4 . . ?
H7C C7C H7D 107.4 . . ?
C9C C8C N1C 116.93(12) . . ?
C9C C8C H8C 108.1 . . ?
N1C C8C H8C 108.1 . . ?
C9C C8C H8D 108.1 . . ?
N1C C8C H8D 108.1 . . ?
H8C C8C H8D 107.3 . . ?
C14C C9C C10C 120.35(13) . . ?
C14C C9C C8C 120.63(13) . . ?
C10C C9C C8C 118.92(13) . . ?
O10C C10C C11C 122.03(14) . . ?
O10C C10C C9C 120.90(13) . . ?
C11C C10C C9C 117.06(13) . . ?
C10C O10C Cu1C 113.91(9) . . ?
C12C C11C C10C 121.70(14) . . ?
C12C C11C H11C 119.1 . . ?
C10C C11C H11C 119.1 . . ?
C11C C12C C13C 120.69(14) . . ?
C11C C12C H12C 119.7 . . ?
C13C C12C H12C 119.7 . . ?
C12C C13C C14C 118.79(14) . . ?
C12C C13C H13C 120.6 . . ?
C14C C13C H13C 120.6 . . ?
C9C C14C C13C 121.37(14) . . ?
C9C C14C H14C 119.3 . . ?
C13C C14C H14C 119.3 . . ?
O1M C1M H1MA 109.5 . . ?
O1M C1M H1MB 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
O1M C1M H1MC 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1M O1M H1MO 107.7(18) . . ?
O2M C2M H2MA 109.5 . . ?
O2M C2M H2MB 109.5 . . ?
H2MA C2M H2MB 109.5 . . ?
O2M C2M H2MC 109.5 . . ?
H2MA C2M H2MC 109.5 . . ?
H2MB C2M H2MC 109.5 . . ?
C2M O2M H2MO 107(2) . . ?
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
Cu1A N4A 2.0183(12) . ?
Cu1A N4A 2.0183(12) 2_667 ?
Cu1A N1A 2.0539(12) . ?
Cu1A N1A 2.0539(12) 2_667 ?
Cu1A O10A 2.4050(10) 2_667 ?
Cu1A O10A 2.4050(10) . ?
N1A C2A 1.4928(18) . ?
N1A C7A 1.4936(18) 2_667 ?
N1A C8A 1.5018(17) . ?
C2A C3A 1.518(2) . ?
C2A H2A 0.9900 . ?
C2A H2B 0.9900 . ?
C3A N4A 1.4787(18) . ?
C3A H3A 0.9900 . ?
C3A H3B 0.9900 . ?
N4A C5A 1.4800(18) . ?
N4A H4A 0.88(2) . ?
C5A C6A 1.514(2) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A C7A 1.520(2) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A N1A 1.4937(18) 2_667 ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A C9A 1.4992(19) . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C9A C14A 1.390(2) . ?
C9A C10A 1.419(2) . ?
C10A O10A 1.3136(17) . ?
C10A C11A 1.413(2) . ?
C11A C12A 1.388(2) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(2) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.389(2) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
Cu1C N1C 2.0419(12) 2_656 ?
Cu1C N1C 2.0419(12) . ?
Cu1C N4C 2.0455(13) 2_656 ?
Cu1C N4C 2.0455(13) . ?
Cu1C O10C 2.3688(10) 2_656 ?
Cu1C O10C 2.3688(10) . ?
N1C C2C 1.4876(19) . ?
N1C C7C 1.4956(18) 2_656 ?
N1C C8C 1.5024(18) . ?
C2C C3C 1.519(2) . ?
C2C H2C 0.9900 . ?
C2C H2D 0.9900 . ?
C3C N4C 1.490(2) . ?
C3C H3C 0.9900 . ?
C3C H3D 0.9900 . ?
N4C C5C 1.4743(19) . ?
N4C H4C 0.88(2) . ?
C5C C6C 1.516(2) . ?
C5C H5C 0.9900 . ?
C5C H5D 0.9900 . ?
C6C C7C 1.521(2) . ?
C6C H6C 0.9900 . ?
C6C H6D 0.9900 . ?
C7C N1C 1.4956(18) 2_656 ?
C7C H7C 0.9900 . ?
C7C H7D 0.9900 . ?
C8C C9C 1.5016(19) . ?
C8C H8C 0.9900 . ?
C8C H8D 0.9900 . ?
C9C C14C 1.391(2) . ?
C9C C10C 1.420(2) . ?
C10C O10C 1.3106(18) . ?
C10C C11C 1.412(2) . ?
C11C C12C 1.384(2) . ?
C11C H11C 0.9500 . ?
C12C C13C 1.387(2) . ?
C12C H12C 0.9500 . ?
C13C C14C 1.394(2) . ?
C13C H13C 0.9500 . ?
C14C H14C 0.9500 . ?
C1M O1M 1.398(2) . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
O1M H1MO 0.74(2) . ?
C2M O2M 1.403(2) . ?
C2M H2MA 0.9800 . ?
C2M H2MB 0.9800 . ?
C2M H2MC 0.9800 . ?
O2M H2MO 0.74(3) . ?
