#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:11:49 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/69/7046975.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_7046975
loop_
_publ_author_name
'Daneshmand, Pargol'
'Pinon, Leena'
'Schaper, Frank'
_publ_section_title
;
 Dinuclear iminophenoxide copper complexes in rac-lactide polymerisation.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10147
_journal_page_last               10161
_journal_paper_doi               10.1039/c8dt02140f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C50 H84 Cu2 N4 O4'
_chemical_formula_sum            'C50 H84 Cu2 N4 O4'
_chemical_formula_weight         932.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-24 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.466(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7609(11)
_cell_length_b                   9.3613(4)
_cell_length_c                   21.0180(9)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.00
_cell_measurement_theta_min      5.32
_cell_volume                     4907.9(4)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection
'APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62412
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.042
_diffrn_reflns_theta_min         4.345
_diffrn_source                   'Microfocus Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.1776 before and 0.0935 after correction. The Ratio of minimum to maximum transmission is 0.6721. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.543
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         4796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0605
_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)+(0.1253P)²+6.1798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             4796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02140f2.cif
_cod_data_source_block           comp_9a
_cod_depositor_comments
'Adding full bibliography for 7046963--7046983.cif.'
_cod_database_code               7046975
_shelxl_version_number           2014-3
_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   0.895
_shelx_estimated_absorpt_t_min   0.848
_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.a Ternary CH refined with riding coordinates:
 C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C5(H5)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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
Cu1 Cu 0.54696(2) 0.52071(3) 0.55943(2) 0.00849(16) Uani 1 1 d .
O1 O 0.57939(6) 0.39572(16) 0.62997(7) 0.0111(3) Uani 1 1 d .
O2 O 0.50604(6) 0.63970(15) 0.48964(7) 0.0102(3) Uani 1 1 d .
N1 N 0.61962(7) 0.57895(17) 0.54745(8) 0.0100(4) Uani 1 1 d .
N2 N 0.49464(7) 0.61543(18) 0.61609(8) 0.0101(4) Uani 1 1 d .
C1 C 0.66180(9) 0.5030(2) 0.57014(11) 0.0115(4) Uani 1 1 d .
H1 H 0.6935 0.5337 0.5589 0.014 Uiso 1 1 calc R
C2 C 0.66669(8) 0.3766(2) 0.61060(10) 0.0104(4) Uani 1 1 d .
C3 C 0.71685(8) 0.3069(2) 0.62503(10) 0.0131(4) Uani 1 1 d .
H3 H 0.7440 0.3416 0.6057 0.016 Uiso 1 1 calc R
C4 C 0.72785(8) 0.1902(2) 0.66628(10) 0.0114(4) Uani 1 1 d .
C5 C 0.68570(8) 0.1432(2) 0.69312(10) 0.0111(4) Uani 1 1 d .
H5 H 0.6923 0.0625 0.7215 0.013 Uiso 1 1 calc R
C6 C 0.63563(8) 0.2058(2) 0.68119(9) 0.0093(4) Uani 1 1 d .
C7 C 0.62485(8) 0.3298(2) 0.63907(9) 0.0085(4) Uani 1 1 d .
C8 C 0.78232(8) 0.1154(2) 0.68532(11) 0.0153(4) Uani 1 1 d .
C9 C 0.82105(9) 0.1727(3) 0.64655(13) 0.0228(5) Uani 1 1 d .
H9A H 0.8052 0.1600 0.5994 0.034 Uiso 1 1 calc GR
H9B H 0.8550 0.1203 0.6593 0.034 Uiso 1 1 calc GR
H9C H 0.8277 0.2745 0.6562 0.034 Uiso 1 1 calc GR
C10 C 0.77552(10) -0.0461(2) 0.67233(13) 0.0218(5) Uani 1 1 d .
H10A H 0.8105 -0.0933 0.6866 0.033 Uiso 1 1 calc GR
H10B H 0.7608 -0.0627 0.6252 0.033 Uiso 1 1 calc GR
H10C H 0.7510 -0.0852 0.6968 0.033 Uiso 1 1 calc GR
C11 C 0.80754(9) 0.1392(3) 0.75886(12) 0.0219(5) Uani 1 1 d .
H11A H 0.8120 0.2418 0.7677 0.033 Uiso 1 1 calc GR
H11B H 0.8426 0.0922 0.7713 0.033 Uiso 1 1 calc GR
H11C H 0.7841 0.0987 0.7845 0.033 Uiso 1 1 calc GR
C12 C 0.59184(8) 0.1487(2) 0.71234(9) 0.0100(4) Uani 1 1 d .
C13 C 0.54049(8) 0.1140(2) 0.65860(10) 0.0125(4) Uani 1 1 d .
H13A H 0.5260 0.2021 0.6357 0.019 Uiso 1 1 calc GR
H13B H 0.5138 0.0714 0.6789 0.019 Uiso 1 1 calc GR
H13C H 0.5491 0.0465 0.6271 0.019 Uiso 1 1 calc GR
C14 C 0.57979(8) 0.2606(2) 0.76029(10) 0.0122(4) Uani 1 1 d .
H14A H 0.6115 0.2732 0.7970 0.018 Uiso 1 1 calc GR
H14B H 0.5496 0.2281 0.7771 0.018 Uiso 1 1 calc GR
H14C H 0.5707 0.3517 0.7373 0.018 Uiso 1 1 calc GR
C15 C 0.60949(9) 0.0113(2) 0.75182(11) 0.0138(4) Uani 1 1 d .
H15A H 0.6162 -0.0637 0.7223 0.021 Uiso 1 1 calc GR
H15B H 0.5811 -0.0197 0.7723 0.021 Uiso 1 1 calc GR
H15C H 0.6424 0.0298 0.7860 0.021 Uiso 1 1 calc GR
C16 C 0.62459(8) 0.7125(2) 0.51131(10) 0.0101(4) Uani 1 1 d .
H16 H 0.5889 0.7307 0.4803 0.012 Uiso 1 1 calc R
C17 C 0.66599(9) 0.7096(2) 0.47021(11) 0.0160(4) Uani 1 1 d .
H17A H 0.6583 0.6288 0.4388 0.019 Uiso 1 1 calc R
H17B H 0.7023 0.6955 0.4993 0.019 Uiso 1 1 calc R
C18 C 0.66410(9) 0.8507(2) 0.43245(10) 0.0180(5) Uani 1 1 d .
H18A H 0.6915 0.8488 0.4067 0.022 Uiso 1 1 calc R
H18B H 0.6285 0.8612 0.4013 0.022 Uiso 1 1 calc R
C19 C 0.67443(10) 0.9778(2) 0.47918(12) 0.0192(5) Uani 1 1 d .
H19A H 0.6708 1.0674 0.4534 0.023 Uiso 1 1 calc R
H19B H 0.7116 0.9729 0.5070 0.023 Uiso 1 1 calc R
C20 C 0.63516(11) 0.9798(2) 0.52296(12) 0.0199(5) Uani 1 1 d .
H20A H 0.5985 0.9981 0.4956 0.024 Uiso 1 1 calc R
H20B H 0.6448 1.0584 0.5553 0.024 Uiso 1 1 calc R
C21 C 0.63595(9) 0.8378(2) 0.55943(10) 0.0158(4) Uani 1 1 d .
H21A H 0.6715 0.8246 0.5905 0.019 Uiso 1 1 calc R
H21B H 0.6086 0.8400 0.5852 0.019 Uiso 1 1 calc R
C22 C 0.48189(9) 0.7544(2) 0.51439(10) 0.0133(4) Uani 1 1 d .
H22A H 0.4546 0.7994 0.4783 0.016 Uiso 1 1 calc R
H22B H 0.5093 0.8272 0.5333 0.016 Uiso 1 1 calc R
C23 C 0.45548(8) 0.7006(2) 0.56731(10) 0.0140(4) Uani 1 1 d .
H23A H 0.4431 0.7827 0.5893 0.017 Uiso 1 1 calc R
H23B H 0.4240 0.6409 0.5470 0.017 Uiso 1 1 calc R
C24 C 0.52773(9) 0.7073(2) 0.66696(10) 0.0160(4) Uani 1 1 d .
H24A H 0.5554 0.6495 0.6963 0.024 Uiso 1 1 calc GR
H24B H 0.5051 0.7524 0.6924 0.024 Uiso 1 1 calc GR
H24C H 0.5448 0.7813 0.6462 0.024 Uiso 1 1 calc GR
C25 C 0.46786(9) 0.5071(2) 0.64690(12) 0.0157(5) Uani 1 1 d .
H25A H 0.4466 0.4442 0.6130 0.024 Uiso 1 1 calc GR
H25B H 0.4442 0.5541 0.6705 0.024 Uiso 1 1 calc GR
H25C H 0.4948 0.4506 0.6779 0.024 Uiso 1 1 calc GR
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
O1 Cu1 Cu1 131.65(5) . 5_666
O1 Cu1 O2 173.16(6) . .
O1 Cu1 O2 92.72(6) . 5_666
O1 Cu1 N1 91.31(6) . .
O1 Cu1 N2 92.01(6) . .
O2 Cu1 Cu1 43.74(4) . 5_666
O2 Cu1 Cu1 39.13(4) 5_666 5_666
O2 Cu1 O2 82.87(6) . 5_666
O2 Cu1 N1 95.53(6) . .
O2 Cu1 N2 98.18(6) 5_666 .
O2 Cu1 N2 83.48(6) . .
N1 Cu1 Cu1 120.21(5) . 5_666
N1 Cu1 O2 129.37(6) . 5_666
N1 Cu1 N2 132.09(7) . .
N2 Cu1 Cu1 91.55(5) . 5_666
C7 O1 Cu1 127.64(12) . .
Cu1 O2 Cu1 97.13(6) . 5_666
C22 O2 Cu1 115.56(12) . 5_666
C22 O2 Cu1 111.58(12) . .
C1 N1 Cu1 121.76(14) . .
C1 N1 C16 118.84(17) . .
C16 N1 Cu1 119.40(12) . .
C23 N2 Cu1 104.27(11) . .
C24 N2 Cu1 107.95(12) . .
C24 N2 C23 111.15(16) . .
C25 N2 Cu1 112.38(13) . .
C25 N2 C23 111.37(17) . .
C25 N2 C24 109.60(16) . .
N1 C1 H1 116.1 . .
N1 C1 C2 127.79(19) . .
C2 C1 H1 116.1 . .
C3 C2 C1 116.48(18) . .
C3 C2 C7 121.02(18) . .
C7 C2 C1 122.32(18) . .
C2 C3 H3 118.8 . .
C4 C3 C2 122.31(19) . .
C4 C3 H3 118.8 . .
C3 C4 C5 116.10(18) . .
C3 C4 C8 123.94(18) . .
C5 C4 C8 119.93(18) . .
C4 C5 H5 117.6 . .
C6 C5 C4 124.80(18) . .
C6 C5 H5 117.6 . .
C5 C6 C7 118.72(17) . .
C5 C6 C12 121.77(17) . .
C7 C6 C12 119.50(17) . .
O1 C7 C2 122.85(17) . .
O1 C7 C6 120.11(17) . .
C2 C7 C6 117.02(17) . .
C4 C8 C9 112.12(17) . .
C4 C8 C10 110.32(18) . .
C4 C8 C11 109.06(18) . .
C9 C8 C10 108.05(19) . .
C9 C8 C11 108.42(19) . .
C11 C8 C10 108.79(19) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 C13 110.35(16) . .
C6 C12 C14 109.40(16) . .
C6 C12 C15 111.87(16) . .
C14 C12 C13 110.26(16) . .
C15 C12 C13 107.63(17) . .
C15 C12 C14 107.28(16) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16 107.0 . .
N1 C16 C17 115.76(16) . .
N1 C16 C21 109.54(16) . .
C17 C16 H16 107.0 . .
C21 C16 H16 107.0 . .
C21 C16 C17 109.99(17) . .
C16 C17 H17A 109.7 . .
C16 C17 H17B 109.7 . .
C16 C17 C18 109.84(17) . .
H17A C17 H17B 108.2 . .
C18 C17 H17A 109.7 . .
C18 C17 H17B 109.7 . .
C17 C18 H18A 109.4 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
C19 C18 C17 111.16(17) . .
C19 C18 H18A 109.4 . .
C19 C18 H18B 109.4 . .
C18 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C18 C19 C20 111.25(18) . .
H19A C19 H19B 108.0 . .
C20 C19 H19A 109.4 . .
C20 C19 H19B 109.4 . .
C19 C20 H20A 109.4 . .
C19 C20 H20B 109.4 . .
C19 C20 C21 111.25(18) . .
H20A C20 H20B 108.0 . .
C21 C20 H20A 109.4 . .
C21 C20 H20B 109.4 . .
C16 C21 C20 111.01(17) . .
C16 C21 H21A 109.4 . .
C16 C21 H21B 109.4 . .
C20 C21 H21A 109.4 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
O2 C22 H22A 109.7 . .
O2 C22 H22B 109.7 . .
O2 C22 C23 109.69(16) . .
H22A C22 H22B 108.2 . .
C23 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
N2 C23 C22 109.38(16) . .
N2 C23 H23A 109.8 . .
N2 C23 H23B 109.8 . .
C22 C23 H23A 109.8 . .
C22 C23 H23B 109.8 . .
H23A C23 H23B 108.2 . .
N2 C24 H24A 109.5 . .
N2 C24 H24B 109.5 . .
N2 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 H25A 109.5 . .
N2 C25 H25B 109.5 . .
N2 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 3.0373(6) 5_666
Cu1 O1 1.9095(14) .
Cu1 O2 1.9316(14) .
Cu1 O2 2.1164(15) 5_666
Cu1 N1 2.0249(17) .
Cu1 N2 2.1960(17) .
O1 C7 1.295(2) .
O2 Cu1 2.1164(14) 5_666
O2 C22 1.404(2) .
N1 C1 1.287(3) .
N1 C16 1.485(2) .
N2 C23 1.479(3) .
N2 C24 1.468(3) .
N2 C25 1.465(3) .
C1 H1 0.9500 .
C1 C2 1.444(3) .
C2 C3 1.411(3) .
C2 C7 1.426(3) .
C3 H3 0.9500 .
C3 C4 1.380(3) .
C4 C5 1.413(3) .
C4 C8 1.530(3) .
C5 H5 0.9500 .
C5 C6 1.382(3) .
C6 C7 1.444(3) .
C6 C12 1.535(3) .
C8 C9 1.534(3) .
C8 C10 1.538(3) .
C8 C11 1.536(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.544(3) .
C12 C14 1.538(3) .
C12 C15 1.536(3) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16 1.0000 .
C16 C17 1.531(3) .
C16 C21 1.529(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.536(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 C19 1.524(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.528(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.532(3) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C22 C23 1.527(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
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
Cu1 O1 C7 C2 22.4(3) .
Cu1 O1 C7 C6 -159.57(13) .
Cu1 O2 C22 C23 63.81(18) 5_666
Cu1 O2 C22 C23 -45.89(19) .
Cu1 N1 C1 C2 -5.4(3) .
Cu1 N1 C16 C17 -145.64(15) .
Cu1 N1 C16 C21 89.33(17) .
Cu1 N2 C23 C22 -30.34(18) .
O2 C22 C23 N2 51.3(2) .
N1 C1 C2 C3 175.6(2) .
N1 C1 C2 C7 -9.3(3) .
N1 C16 C17 C18 176.42(17) .
N1 C16 C21 C20 -173.71(18) .
C1 N1 C16 C17 34.1(3) .
C1 N1 C16 C21 -90.9(2) .
C1 C2 C3 C4 176.06(19) .
C1 C2 C7 O1 1.1(3) .
C1 C2 C7 C6 -177.04(18) .
C2 C3 C4 C5 0.5(3) .
C2 C3 C4 C8 -177.48(19) .
C3 C2 C7 O1 176.03(19) .
C3 C2 C7 C6 -2.1(3) .
C3 C4 C5 C6 -0.4(3) .
C3 C4 C8 C9 -7.3(3) .
C3 C4 C8 C10 -127.8(2) .
C3 C4 C8 C11 112.8(2) .
C4 C5 C6 C7 -0.9(3) .
C4 C5 C6 C12 -179.87(18) .
C5 C4 C8 C9 174.9(2) .
C5 C4 C8 C10 54.4(3) .
C5 C4 C8 C11 -65.1(3) .
C5 C6 C7 O1 -176.07(17) .
C5 C6 C7 C2 2.1(3) .
C5 C6 C12 C13 -124.4(2) .
C5 C6 C12 C14 114.1(2) .
C5 C6 C12 C15 -4.6(3) .
C7 C2 C3 C4 0.8(3) .
C7 C6 C12 C13 56.6(2) .
C7 C6 C12 C14 -64.9(2) .
C7 C6 C12 C15 176.41(17) .
C8 C4 C5 C6 177.63(19) .
C12 C6 C7 O1 2.9(3) .
C12 C6 C7 C2 -178.93(17) .
C16 N1 C1 C2 174.85(19) .
C16 C17 C18 C19 57.9(2) .
C17 C16 C21 C20 58.0(2) .
C17 C18 C19 C20 -55.6(3) .
C18 C19 C20 C21 54.2(3) .
C19 C20 C21 C16 -55.6(3) .
C21 C16 C17 C18 -58.8(2) .
C24 N2 C23 C22 85.7(2) .
C25 N2 C23 C22 -151.76(17) .
