#------------------------------------------------------------------------------
#$Date: 2025-07-06 01:29:00 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300375 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/38/7063882.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_7063882
loop_
_publ_author_name
'Sarkar, Gayetri'
'Paramanik, Krishnendu'
'Bandopadhyay, Nilaj'
'Chatterjee, Souvik'
'Saha, Subhajit'
'Panda, Subhra Jyoti'
'Purohit, Chandra Shekhar'
'Biswas, Bhaskar'
'Das, Hari Sankar'
_publ_section_title
;
 Copper(ii) phenalenyl complexes: structures, redox properties and
 catalytic activity towards Sonogashira coupling reactions
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8232
_journal_page_last               8238
_journal_paper_doi               10.1039/D5NJ00906E
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C38 H24 Cu N2 O2'
_chemical_formula_sum            'C38 H24 Cu N2 O2'
_chemical_formula_weight         604.13
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                114.720(2)
_cell_angle_beta                 110.413(2)
_cell_angle_gamma                95.321(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7531(3)
_cell_length_b                   11.6550(3)
_cell_length_c                   13.0553(3)
_cell_measurement_reflns_used    15829
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      77.8010
_cell_measurement_theta_min      4.1030
_cell_volume                     1337.10(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9770
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -11.00   0.50    0.10    --  -38.50 134.00 157.00  164
  2  ω    -94.00 -11.00   0.50    0.10    --  -38.50 135.00 -22.00  166
  3  ω     33.00 105.00   0.50    0.10    --   49.56-134.00  91.00  144
  4  ω     45.00 119.00   0.50    0.20    --  107.46-134.00  91.00  148
  5  ω     93.00 170.00   0.50    0.20    --  107.46 134.00 157.00  154
  6  ω     44.00 120.00   0.50    0.20    --  107.46-135.00 -88.00  152
  7  ω     93.00 171.00   0.50    0.20    --  107.46 135.00 -22.00  156
  8  ω    -42.00  28.00   0.50    0.10    --  -38.50  37.00  60.00  140
  9  ω   -101.00 -21.00   0.50    0.10    --  -38.50 -68.00  99.78  160
 10  ω   -102.00 -20.00   0.50    0.10    --  -38.50 -71.00 -90.96  164
 11  ω     46.00 116.00   0.50    0.10    --   49.56  37.00 -90.00  140
 12  ω     46.00 116.00   0.50    0.10    --   49.56  37.00 150.00  140
 13  ω     32.00 106.00   0.50    0.10    --   49.56-135.00 -88.00  148
 14  ω    -17.00  53.00   0.50    0.10    --   49.56 -37.00-150.00  140
 15  ω     43.00 112.00   0.50    0.20    --  107.46 -45.00 -90.00  138
 16  ω    104.00 176.00   0.50    0.20    --  107.46  30.00-150.00  144
 17  ω    104.00 176.00   0.50    0.20    --  107.46  30.00 -30.00  144
 18  ω    103.00 172.00   0.50    0.20    --  107.46  77.00-120.00  138
 19  ω     45.00 113.00   0.50    0.20    --  107.46-125.00  30.00  136
 20  ω    104.00 174.00   0.50    0.20    --  107.46  36.00 103.69  140
 21  ω     43.00 131.00   0.50    0.20    --  107.46 -77.00  90.00  176
 22  ω     97.00 170.00   0.50    0.20    --  107.46 125.00  30.00  146
 23  ω     39.00 107.00   0.50    0.20    --  107.46 -94.00  90.00  136
 24  ω     45.00 121.00   0.50    0.20    --  107.46 -61.00-150.00  152
 25  ω     43.00 112.00   0.50    0.20    --  107.46 -45.00  60.00  138
 26  ω    103.00 172.00   0.50    0.20    --  107.46  77.00 120.00  138
 27  ω     43.00 112.00   0.50    0.20    --  107.46 -45.00 150.00  138
 28  ω     46.00 112.00   0.50    0.20    --  107.46-125.00  60.00  132
 29  ω     39.00 107.00   0.50    0.20    --  107.46 -94.00 -60.00  136
 30  ω    106.00 168.00   0.50    0.20    --  107.46  77.00-180.00  124
 31  ω     44.00 111.00   0.50    0.20    --  107.46 -45.00  90.00  134
 32  ω     74.00 108.00   0.50    0.20    --  107.46-103.00 155.12   68
 33  ω    111.00 143.00   0.50    0.20    --  107.46  77.00 -30.00   64
 34  ω     46.00  89.00   0.50    0.20    --  107.46 -61.00  30.00   86
 35  ω    104.00 171.00   0.50    0.20    --  107.46  30.00  90.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0098733000
_diffrn_orient_matrix_UB_12      -0.1447466000
_diffrn_orient_matrix_UB_13      -0.0811651000
_diffrn_orient_matrix_UB_21      0.0733424000
_diffrn_orient_matrix_UB_22      -0.0111321000
_diffrn_orient_matrix_UB_23      0.1186559000
_diffrn_orient_matrix_UB_31      -0.1410094000
_diffrn_orient_matrix_UB_32      -0.0436361000
_diffrn_orient_matrix_UB_33      -0.0021804000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.074
_diffrn_reflns_theta_min         4.126
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       needle
_exptl_crystal_F_000             622
_exptl_crystal_preparation       'As per the reaction scheme'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0598P)²+0.7793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5089
_reflns_number_total             5587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00906e2.cif
_cod_data_source_block           sjp-kcu11_auto
_cod_original_cell_volume        1337.09(6)
_cod_database_code               7063882
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'O C H N Cl Cu'
_chemical_oxdiff_usercomment     'PINKISH RED'
_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   0.757
_shelx_estimated_absorpt_t_min   0.683
_diffrn_oxdiff_digest_frames
;
01d0180bbd46526036f0d09dadc9ec0c7f00051104b
;
_diffrn_oxdiff_digest_hkl
;
013e493eb2824f2c1fd0487fd5d5ca5d3c3147
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_olex2_exptl_crystal_mounting_method 'Mounted on the loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.605
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 0.33021(3) 0.62830(2) 0.61824(2) 0.01851(10) Uani 1 1 d . . . . .
O1 O 0.45402(13) 0.77201(13) 0.77475(12) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.17652(14) 0.48314(13) 0.49665(13) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.44152(15) 0.51061(15) 0.65081(14) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.25178(16) 0.74157(15) 0.55070(15) 0.0196(3) Uani 1 1 d . . . . .
C1 C 0.58150(19) 0.78647(18) 0.84120(17) 0.0190(3) Uani 1 1 d . . . . .
C2 C 0.6610(2) 0.91855(19) 0.93678(18) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.616653 0.986748 0.949729 0.028 Uiso 1 1 calc R U . . .
C3 C 0.7980(2) 0.94838(19) 1.00904(18) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.848328 1.037203 1.069528 0.028 Uiso 1 1 calc R U . . .
C4 C 0.86721(19) 0.84811(19) 0.99532(17) 0.0212(4) Uani 1 1 d . . . . .
C5 C 0.79035(18) 0.71558(18) 0.90510(16) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.64583(18) 0.68285(18) 0.82614(16) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.86056(19) 0.61666(19) 0.89616(17) 0.0201(4) Uani 1 1 d . . . . .
C8 C 0.78231(19) 0.48236(19) 0.80845(17) 0.0204(4) Uani 1 1 d . . . . .
H8 H 0.827479 0.415114 0.802654 0.024 Uiso 1 1 calc R U . . .
C9 C 0.64606(19) 0.44859(18) 0.73370(17) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.597654 0.358088 0.678935 0.023 Uiso 1 1 calc R U . . .
C10 C 0.57141(18) 0.54649(17) 0.73455(16) 0.0169(3) Uani 1 1 d . . . . .
C11 C 1.0093(2) 0.8786(2) 1.06919(18) 0.0253(4) Uani 1 1 d . . . . .
H11 H 1.060383 0.967713 1.127813 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0763(2) 0.7810(2) 1.05809(19) 0.0270(4) Uani 1 1 d . . . . .
H12 H 1.172486 0.803120 1.108392 0.032 Uiso 1 1 calc R U . . .
C13 C 1.00149(19) 0.6503(2) 0.97260(18) 0.0237(4) Uani 1 1 d . . . . .
H13 H 1.046815 0.583106 0.966115 0.028 Uiso 1 1 calc R U . . .
C14 C 0.37183(17) 0.37313(17) 0.56982(17) 0.0173(3) Uani 1 1 d . . . . .
C15 C 0.35163(19) 0.31543(19) 0.44599(18) 0.0216(4) Uani 1 1 d . . . . .
H15 H 0.392049 0.364688 0.417474 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2725(2) 0.18601(19) 0.36413(18) 0.0245(4) Uani 1 1 d . . . . .
H16 H 0.258689 0.146630 0.279486 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2135(2) 0.11393(18) 0.40556(18) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.158603 0.025461 0.349276 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2349(2) 0.17134(19) 0.52931(18) 0.0230(4) Uani 1 1 d . . . . .
H18 H 0.195120 0.121717 0.557905 0.028 Uiso 1 1 calc R U . . .
C19 C 0.31394(19) 0.30080(18) 0.61172(18) 0.0204(4) Uani 1 1 d . . . . .
H19 H 0.328377 0.339781 0.696518 0.025 Uiso 1 1 calc R U . . .
C20 C 0.06919(18) 0.47107(18) 0.40519(17) 0.0194(4) Uani 1 1 d . . . . .
C21 C -0.02977(19) 0.34299(18) 0.33079(18) 0.0215(4) Uani 1 1 d . . . . .
H21 H -0.010724 0.274838 0.350428 0.026 Uiso 1 1 calc R U . . .
C22 C -0.14966(19) 0.31778(18) 0.23321(18) 0.0209(4) Uani 1 1 d . . . . .
H22 H -0.214920 0.233566 0.187754 0.025 Uiso 1 1 calc R U . . .
C23 C -0.17865(18) 0.41640(18) 0.19825(17) 0.0200(4) Uani 1 1 d . . . . .
C24 C -0.08091(18) 0.54266(18) 0.26797(17) 0.0184(3) Uani 1 1 d . . . . .
C25 C 0.04356(18) 0.57290(18) 0.37480(17) 0.0181(4) Uani 1 1 d . . . . .
C26 C -0.10906(19) 0.63704(19) 0.22754(17) 0.0203(4) Uani 1 1 d . . . . .
C27 C -0.0131(2) 0.76477(19) 0.29905(18) 0.0225(4) Uani 1 1 d . . . . .
H27 H -0.030177 0.828599 0.272601 0.027 Uiso 1 1 calc R U . . .
C28 C 0.1017(2) 0.79765(18) 0.40355(18) 0.0222(4) Uani 1 1 d . . . . .
H28 H 0.161219 0.884793 0.449661 0.027 Uiso 1 1 calc R U . . .
C29 C 0.13703(18) 0.70410(18) 0.44755(17) 0.0184(3) Uani 1 1 d . . . . .
C30 C -0.29942(19) 0.3889(2) 0.09340(18) 0.0231(4) Uani 1 1 d . . . . .
H30 H -0.365836 0.305461 0.049220 0.028 Uiso 1 1 calc R U . . .
C31 C -0.3234(2) 0.4805(2) 0.05340(18) 0.0250(4) Uani 1 1 d . . . . .
H31 H -0.404303 0.459453 -0.018936 0.030 Uiso 1 1 calc R U . . .
C32 C -0.2280(2) 0.6042(2) 0.11986(18) 0.0230(4) Uani 1 1 d . . . . .
H32 H -0.243885 0.667083 0.091866 0.028 Uiso 1 1 calc R U . . .
C33 C 0.33168(19) 0.87713(18) 0.62002(17) 0.0207(4) Uani 1 1 d . . . . .
C34 C 0.3059(2) 0.96768(19) 0.71562(19) 0.0246(4) Uani 1 1 d . . . . .
H34 H 0.231634 0.941027 0.731585 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3887(2) 1.0966(2) 0.7874(2) 0.0284(4) Uani 1 1 d . . . . .
H35 H 0.371075 1.158082 0.852671 0.034 Uiso 1 1 calc R U . . .
C36 C 0.4970(2) 1.13630(19) 0.76443(19) 0.0278(4) Uani 1 1 d . . . . .
H36 H 0.553600 1.224727 0.813893 0.033 Uiso 1 1 calc R U . . .
C37 C 0.5225(2) 1.0469(2) 0.6694(2) 0.0273(4) Uani 1 1 d . . . . .
H37 H 0.596327 1.073984 0.653146 0.033 Uiso 1 1 calc R U . . .
C38 C 0.4401(2) 0.91709(19) 0.59735(19) 0.0249(4) Uani 1 1 d . . . . .
H38 H 0.458234 0.855724 0.532434 0.030 Uiso 1 1 calc R U . . .
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 N1 90.42(6) . . ?
O1 Cu1 N2 93.77(6) . . ?
O2 Cu1 O1 160.22(6) . . ?
O2 Cu1 N1 90.87(6) . . ?
O2 Cu1 N2 91.43(6) . . ?
N2 Cu1 N1 160.87(7) . . ?
C1 O1 Cu1 128.34(12) . . ?
C20 O2 Cu1 130.81(12) . . ?
C10 N1 Cu1 126.95(12) . . ?
C10 N1 C14 118.81(15) . . ?
C14 N1 Cu1 114.19(11) . . ?
C29 N2 Cu1 126.81(12) . . ?
C29 N2 C33 118.22(15) . . ?
C33 N2 Cu1 114.94(12) . . ?
O1 C1 C2 115.69(17) . . ?
O1 C1 C6 124.99(16) . . ?
C6 C1 C2 119.32(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.67(18) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.82(17) . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.97(17) . . ?
C11 C4 C3 121.07(18) . . ?
C11 C4 C5 119.96(18) . . ?
C4 C5 C6 120.82(17) . . ?
C4 C5 C7 117.95(17) . . ?
C7 C5 C6 121.23(17) . . ?
C1 C6 C5 118.32(16) . . ?
C1 C6 C10 122.59(16) . . ?
C5 C6 C10 119.08(16) . . ?
C5 C7 C8 118.14(16) . . ?
C13 C7 C5 120.50(18) . . ?
C13 C7 C8 121.35(18) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 121.91(17) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.02(17) . . ?
C10 C9 H9 119.0 . . ?
N1 C10 C6 122.29(16) . . ?
N1 C10 C9 120.21(16) . . ?
C6 C10 C9 117.45(16) . . ?
C4 C11 H11 119.4 . . ?
C12 C11 C4 121.22(18) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.44(18) . . ?
C13 C12 H12 120.3 . . ?
C7 C13 H13 119.6 . . ?
C12 C13 C7 120.88(19) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 N1 119.71(16) . . ?
C19 C14 N1 120.04(16) . . ?
C19 C14 C15 120.00(17) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.98(17) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.11(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.78(17) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.40(17) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 119.73(17) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O2 C20 C21 115.22(17) . . ?
O2 C20 C25 124.89(16) . . ?
C25 C20 C21 119.89(17) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.31(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.66(17) . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.17(17) . . ?
C30 C23 C22 120.94(17) . . ?
C30 C23 C24 119.85(18) . . ?
C23 C24 C25 120.92(17) . . ?
C26 C24 C23 118.05(17) . . ?
C26 C24 C25 121.03(17) . . ?
C20 C25 C24 117.97(16) . . ?
C20 C25 C29 122.48(16) . . ?
C24 C25 C29 119.55(16) . . ?
C24 C26 C27 118.18(17) . . ?
C32 C26 C24 120.40(18) . . ?
C32 C26 C27 121.42(18) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.88(18) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.18(17) . . ?
C29 C28 H28 118.9 . . ?
N2 C29 C25 123.28(16) . . ?
N2 C29 C28 119.67(16) . . ?
C25 C29 C28 117.04(16) . . ?
C23 C30 H30 119.3 . . ?
C31 C30 C23 121.33(18) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.54(18) . . ?
C32 C31 H31 120.2 . . ?
C26 C32 H32 119.6 . . ?
C31 C32 C26 120.76(18) . . ?
C31 C32 H32 119.6 . . ?
C34 C33 N2 120.13(17) . . ?
C38 C33 N2 120.23(17) . . ?
C38 C33 C34 119.53(18) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.01(19) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.33(19) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.80(18) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.22(19) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
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 O1 1.8919(13) . ?
Cu1 O2 1.8758(13) . ?
Cu1 N1 1.9830(15) . ?
Cu1 N2 1.9730(16) . ?
O1 C1 1.291(2) . ?
O2 C20 1.283(2) . ?
N1 C10 1.329(2) . ?
N1 C14 1.433(2) . ?
N2 C29 1.333(2) . ?
N2 C33 1.436(2) . ?
C1 C2 1.436(3) . ?
C1 C6 1.424(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.357(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(3) . ?
C4 C5 1.421(3) . ?
C4 C11 1.406(3) . ?
C5 C6 1.438(2) . ?
C5 C7 1.422(3) . ?
C6 C10 1.450(2) . ?
C7 C8 1.433(3) . ?
C7 C13 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.352(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.453(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(3) . ?
C14 C19 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.441(2) . ?
C20 C25 1.421(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.426(3) . ?
C23 C24 1.423(3) . ?
C23 C30 1.407(3) . ?
C24 C25 1.435(2) . ?
C24 C26 1.420(3) . ?
C25 C29 1.444(2) . ?
C26 C27 1.426(3) . ?
C26 C32 1.402(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.354(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.453(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(3) . ?
C33 C38 1.385(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(3) . ?
C38 H38 0.9500 . ?
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 C1 C2 162.79(13) . . . . ?
Cu1 O1 C1 C6 -17.3(3) . . . . ?
Cu1 O2 C20 C21 -179.40(12) . . . . ?
Cu1 O2 C20 C25 0.4(3) . . . . ?
Cu1 N1 C10 C6 7.5(3) . . . . ?
Cu1 N1 C10 C9 -170.06(13) . . . . ?
Cu1 N1 C14 C15 73.00(19) . . . . ?
Cu1 N1 C14 C19 -101.20(17) . . . . ?
Cu1 N2 C29 C25 6.5(3) . . . . ?
Cu1 N2 C29 C28 -173.32(13) . . . . ?
Cu1 N2 C33 C34 -91.14(19) . . . . ?
Cu1 N2 C33 C38 84.99(19) . . . . ?
O1 Cu1 O2 C20 107.7(2) . . . . ?
O1 C1 C2 C3 -176.63(18) . . . . ?
O1 C1 C6 C5 177.99(17) . . . . ?
O1 C1 C6 C10 -1.9(3) . . . . ?
O2 Cu1 O1 C1 116.7(2) . . . . ?
O2 C20 C21 C22 178.22(17) . . . . ?
O2 C20 C25 C24 179.06(17) . . . . ?
O2 C20 C25 C29 -1.4(3) . . . . ?
N1 Cu1 O1 C1 22.95(16) . . . . ?
N1 Cu1 O2 C20 -158.59(17) . . . . ?
N1 C14 C15 C16 -173.57(17) . . . . ?
N1 C14 C19 C18 173.56(17) . . . . ?
N2 Cu1 O1 C1 -138.37(16) . . . . ?
N2 Cu1 O2 C20 2.41(17) . . . . ?
N2 C33 C34 C35 176.01(18) . . . . ?
N2 C33 C38 C37 -176.30(18) . . . . ?
C1 C2 C3 C4 -2.2(3) . . . . ?
C1 C6 C10 N1 6.4(3) . . . . ?
C1 C6 C10 C9 -176.00(16) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
C2 C1 C6 C10 177.97(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C11 179.45(19) . . . . ?
C3 C4 C5 C6 1.7(3) . . . . ?
C3 C4 C5 C7 -177.80(17) . . . . ?
C3 C4 C11 C12 178.52(19) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C10 179.50(16) . . . . ?
C4 C5 C7 C8 177.77(16) . . . . ?
C4 C5 C7 C13 -1.2(3) . . . . ?
C4 C11 C12 C13 -0.3(3) . . . . ?
C5 C4 C11 C12 -1.6(3) . . . . ?
C5 C6 C10 N1 -173.50(16) . . . . ?
C5 C6 C10 C9 4.1(2) . . . . ?
C5 C7 C8 C9 1.2(3) . . . . ?
C5 C7 C13 C12 -0.6(3) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
C6 C5 C7 C8 -1.8(3) . . . . ?
C6 C5 C7 C13 179.23(17) . . . . ?
C7 C5 C6 C1 179.12(16) . . . . ?
C7 C5 C6 C10 -1.0(3) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C8 C7 C13 C12 -179.56(18) . . . . ?
C8 C9 C10 N1 172.89(17) . . . . ?
C8 C9 C10 C6 -4.8(3) . . . . ?
C10 N1 C14 C15 -104.6(2) . . . . ?
C10 N1 C14 C19 81.2(2) . . . . ?
C11 C4 C5 C6 -178.18(17) . . . . ?
C11 C4 C5 C7 2.3(3) . . . . ?
C11 C12 C13 C7 1.3(3) . . . . ?
C13 C7 C8 C9 -179.76(18) . . . . ?
C14 N1 C10 C6 -175.23(15) . . . . ?
C14 N1 C10 C9 7.2(2) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C16 C17 C18 C19 0.6(3) . . . . ?
C17 C18 C19 C14 0.0(3) . . . . ?
C19 C14 C15 C16 0.6(3) . . . . ?
C20 C21 C22 C23 2.6(3) . . . . ?
C20 C25 C29 N2 -2.3(3) . . . . ?
C20 C25 C29 C28 177.50(17) . . . . ?
C21 C20 C25 C24 -1.1(3) . . . . ?
C21 C20 C25 C29 178.42(16) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C21 C22 C23 C30 176.75(18) . . . . ?
C22 C23 C24 C25 -2.0(3) . . . . ?
C22 C23 C24 C26 176.96(16) . . . . ?
C22 C23 C30 C31 -175.12(18) . . . . ?
C23 C24 C25 C20 2.9(3) . . . . ?
C23 C24 C25 C29 -176.66(16) . . . . ?
C23 C24 C26 C27 178.42(16) . . . . ?
C23 C24 C26 C32 -1.8(3) . . . . ?
C23 C30 C31 C32 -1.7(3) . . . . ?
C24 C23 C30 C31 2.4(3) . . . . ?
C24 C25 C29 N2 177.25(17) . . . . ?
C24 C25 C29 C28 -3.0(2) . . . . ?
C24 C26 C27 C28 -0.6(3) . . . . ?
C24 C26 C32 C31 2.5(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
C25 C24 C26 C27 -2.6(3) . . . . ?
C25 C24 C26 C32 177.17(17) . . . . ?
C26 C24 C25 C20 -176.05(16) . . . . ?
C26 C24 C25 C29 4.4(3) . . . . ?
C26 C27 C28 C29 2.0(3) . . . . ?
C27 C26 C32 C31 -177.72(17) . . . . ?
C27 C28 C29 N2 179.63(18) . . . . ?
C27 C28 C29 C25 -0.2(3) . . . . ?
C29 N2 C33 C34 90.8(2) . . . . ?
C29 N2 C33 C38 -93.1(2) . . . . ?
C30 C23 C24 C25 -179.56(16) . . . . ?
C30 C23 C24 C26 -0.6(3) . . . . ?
C30 C31 C32 C26 -0.7(3) . . . . ?
C32 C26 C27 C28 179.63(18) . . . . ?
C33 N2 C29 C25 -175.76(16) . . . . ?
C33 N2 C29 C28 4.5(3) . . . . ?
C33 C34 C35 C36 0.2(3) . . . . ?
C34 C33 C38 C37 -0.2(3) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C38 -0.4(3) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C38 C33 C34 C35 -0.1(3) . . . . ?
