#------------------------------------------------------------------------------
#$Date: 2023-05-10 01:48:18 +0300 (Wed, 10 May 2023) $
#$Revision: 283632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712984.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_7712984
loop_
_publ_author_name
'Pushpanandan, Poornenth'
'Behera, Kanhu Charan'
'Ravikanth, Mangalampalli'
_publ_section_title
;
 Pd(II), Ni(II), and Cu(II) complexes of α,α'-ditolylmethanone
 dipyrroethene.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00476g
_journal_year                    2023
_chemical_formula_moiety         'C40 H32 Cu N2 O2'
_chemical_formula_sum            'C40 H32 Cu N2 O2'
_chemical_formula_weight         636.21
_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             2023-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                98.82(2)
_cell_angle_beta                 103.760(18)
_cell_angle_gamma                97.860(18)
_cell_formula_units_Z            2
_cell_length_a                   9.694(5)
_cell_length_b                   11.558(6)
_cell_length_c                   14.779(8)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.35
_cell_measurement_theta_min      2.20
_cell_volume                     1563.2(14)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1921
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.089
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0966 before and 0.0844 after correction. The Ratio of minimum to maximum transmission is 0.8771. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0637
_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)+(0.0684P)²+1.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1850
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3109
_reflns_number_total             5519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00476g2.cif
_cod_data_source_block           mr_prp_cu_di_0m
_cod_original_cell_volume        1563.3(14)
_cod_database_code               7712984
_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   0.974
_shelx_estimated_absorpt_t_min   0.619
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00I(H00I), C00K(H00K), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C016(H016)
2.b Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C017(H01D,H01E,H01F), C018(H01G,H01H,H01I), C019(H01J,
 H01K,H01L)
;
_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
Cu01 Cu 0.28851(7) 0.47451(6) 0.50450(5) 0.0380(2) Uani 1 1 d . . . . .
O002 O 0.1797(4) 0.5964(3) 0.5368(3) 0.0394(10) Uani 1 1 d . . . . .
O003 O 0.3748(4) 0.4742(3) 0.6382(3) 0.0416(10) Uani 1 1 d . . . . .
N004 N 0.4025(4) 0.3588(4) 0.4798(3) 0.0332(11) Uani 1 1 d . . . . .
N005 N 0.1807(4) 0.4669(4) 0.3787(3) 0.0329(11) Uani 1 1 d . . . . .
C006 C 0.2387(6) 0.3114(5) 0.2581(4) 0.0352(13) Uani 1 1 d . . . . .
C007 C 0.3551(6) 0.2689(5) 0.3059(4) 0.0348(13) Uani 1 1 d . . . . .
C008 C 0.0866(6) 0.6122(5) 0.4638(4) 0.0356(13) Uani 1 1 d . . . . .
C009 C 0.0030(6) 0.7076(5) 0.4792(4) 0.0361(14) Uani 1 1 d . . . . .
C00A C 0.0755(6) 0.5367(5) 0.3750(4) 0.0381(14) Uani 1 1 d . . . . .
C00B C 0.4822(5) 0.3356(5) 0.5632(4) 0.0335(13) Uani 1 1 d . . . . .
C00C C 0.5585(6) 0.2424(5) 0.5434(4) 0.0398(14) Uani 1 1 d . . . . .
H00C H 0.621240 0.209119 0.587915 0.048 Uiso 1 1 calc R U . . .
C00D C 0.4634(6) 0.4010(5) 0.6477(4) 0.0373(14) Uani 1 1 d . . . . .
C00E C 0.4237(6) 0.2818(5) 0.4069(4) 0.0373(14) Uani 1 1 d . . . . .
C00F C 0.5596(6) 0.2283(5) 0.2368(4) 0.0418(15) Uani 1 1 d . . . . .
H00F H 0.604559 0.309013 0.261448 0.050 Uiso 1 1 calc R U . . .
C00G C 0.1534(6) 0.3967(5) 0.2913(4) 0.0386(14) Uani 1 1 d . . . . .
C00H C 0.4242(6) 0.1873(5) 0.2477(4) 0.0378(14) Uani 1 1 d . . . . .
C00I C 0.2455(6) 0.3225(5) 0.0895(4) 0.0413(14) Uani 1 1 d . . . . .
H00I H 0.329344 0.382633 0.113918 0.050 Uiso 1 1 calc R U . . .
C00J C 0.5311(6) 0.3867(5) 0.7442(4) 0.0381(14) Uani 1 1 d . . . . .
C00K C 0.5224(6) 0.2107(5) 0.4465(4) 0.0413(15) Uani 1 1 d . . . . .
H00K H 0.557585 0.150924 0.411297 0.050 Uiso 1 1 calc R U . . .
C00L C 0.1836(6) 0.2684(5) 0.1510(4) 0.0403(14) Uani 1 1 d . . . . .
C00M C 0.4545(6) 0.3981(5) 0.8128(4) 0.0448(15) Uani 1 1 d . . . . .
H00M H 0.358924 0.413525 0.795637 0.054 Uiso 1 1 calc R U . . .
C00N C -0.1450(6) 0.8958(5) 0.5171(5) 0.0447(16) Uani 1 1 d . . . . .
C00O C 0.0150(7) 0.7640(5) 0.5722(4) 0.0456(15) Uani 1 1 d . . . . .
H00O H 0.073438 0.738531 0.624037 0.055 Uiso 1 1 calc R U . . .
C00P C 0.6298(6) 0.1511(6) 0.1896(4) 0.0446(15) Uani 1 1 d . . . . .
H00P H 0.722234 0.180486 0.182483 0.053 Uiso 1 1 calc R U . . .
C00Q C 0.3620(6) 0.0686(5) 0.2118(5) 0.0493(16) Uani 1 1 d . . . . .
H00Q H 0.270146 0.038955 0.219699 0.059 Uiso 1 1 calc R U . . .
C00R C 0.0606(6) 0.1812(6) 0.1129(5) 0.0476(16) Uani 1 1 d . . . . .
H00R H 0.016230 0.143308 0.154130 0.057 Uiso 1 1 calc R U . . .
C00S C 0.0632(6) 0.2018(6) -0.0480(4) 0.0456(16) Uani 1 1 d . . . . .
C00T C 0.6730(6) 0.3669(5) 0.7716(4) 0.0451(15) Uani 1 1 d . . . . .
H00T H 0.728503 0.359803 0.726707 0.054 Uiso 1 1 calc R U . . .
C00U C 0.1853(6) 0.2893(6) -0.0084(4) 0.0473(16) Uani 1 1 d . . . . .
H00U H 0.229400 0.327868 -0.049415 0.057 Uiso 1 1 calc R U . . .
C00V C 0.5139(7) 0.3875(6) 0.9046(4) 0.0514(17) Uani 1 1 d . . . . .
H00V H 0.458202 0.393765 0.949402 0.062 Uiso 1 1 calc R U . . .
C00W C -0.0837(6) 0.7485(6) 0.4056(5) 0.0496(16) Uani 1 1 d . . . . .
H00W H -0.092590 0.712618 0.341711 0.060 Uiso 1 1 calc R U . . .
C00X C 0.0011(6) 0.1483(6) 0.0144(4) 0.0506(17) Uani 1 1 d . . . . .
H00X H -0.083057 0.088476 -0.010128 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.0290(6) 0.4237(6) 0.2312(4) 0.0529(18) Uani 1 1 d . . . . .
H00Y H -0.013238 0.388419 0.166224 0.064 Uiso 1 1 calc R U . . .
C00Z C -0.0190(6) 0.5104(6) 0.2843(4) 0.0544(18) Uani 1 1 d . . . . .
H00Z H -0.100928 0.545511 0.263088 0.065 Uiso 1 1 calc R U . . .
C010 C -0.1568(7) 0.8401(6) 0.4240(5) 0.0576(19) Uani 1 1 d . . . . .
H010 H -0.215997 0.865795 0.372601 0.069 Uiso 1 1 calc R U . . .
C011 C -0.0579(7) 0.8569(6) 0.5891(5) 0.0541(18) Uani 1 1 d . . . . .
H011 H -0.046966 0.894816 0.652773 0.065 Uiso 1 1 calc R U . . .
C012 C 0.7319(7) 0.3577(6) 0.8650(4) 0.0528(17) Uani 1 1 d . . . . .
H012 H 0.828261 0.344049 0.883114 0.063 Uiso 1 1 calc R U . . .
C013 C 0.5680(7) 0.0324(6) 0.1528(5) 0.0518(17) Uani 1 1 d . . . . .
C014 C 0.0015(7) 0.1654(6) -0.1550(4) 0.0611(19) Uani 1 1 d . . . . .
H01A H 0.043434 0.225144 -0.186001 0.092 Uiso 1 1 calc R U . . .
H01B H -0.103558 0.159663 -0.170915 0.092 Uiso 1 1 calc R U . . .
H01C H 0.024998 0.087978 -0.177052 0.092 Uiso 1 1 calc R U . . .
C015 C 0.6540(7) 0.3678(6) 0.9325(4) 0.0523(17) Uani 1 1 d . . . . .
C016 C 0.4326(7) -0.0077(6) 0.1644(5) 0.0599(19) Uani 1 1 d . . . . .
H016 H 0.387447 -0.088334 0.139491 0.072 Uiso 1 1 calc R U . . .
C017 C -0.2219(7) 0.9983(6) 0.5365(6) 0.065(2) Uani 1 1 d . . . . .
H01D H -0.207199 1.054385 0.494778 0.097 Uiso 1 1 calc R U . . .
H01E H -0.182915 1.039007 0.602923 0.097 Uiso 1 1 calc R U . . .
H01F H -0.325343 0.968021 0.524453 0.097 Uiso 1 1 calc R U . . .
C018 C 0.6441(8) -0.0517(7) 0.1008(5) 0.071(2) Uani 1 1 d . . . . .
H01G H 0.725507 -0.005511 0.085872 0.107 Uiso 1 1 calc R U . . .
H01H H 0.575994 -0.096843 0.041775 0.107 Uiso 1 1 calc R U . . .
H01I H 0.679614 -0.106860 0.141136 0.107 Uiso 1 1 calc R U . . .
C019 C 0.7198(9) 0.3581(8) 1.0338(5) 0.086(3) Uani 1 1 d . . . . .
H01J H 0.787744 0.431693 1.066682 0.130 Uiso 1 1 calc R U . . .
H01K H 0.771190 0.290749 1.034378 0.130 Uiso 1 1 calc R U . . .
H01L H 0.643328 0.345659 1.066186 0.130 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 0.0033 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
O002 Cu01 O003 91.99(16) . . ?
N004 Cu01 O002 176.73(18) . . ?
N004 Cu01 O003 85.06(17) . . ?
N005 Cu01 O002 84.69(17) . . ?
N005 Cu01 O003 172.07(17) . . ?
N005 Cu01 N004 98.41(19) . . ?
C008 O002 Cu01 112.2(3) . . ?
C00D O003 Cu01 111.5(3) . . ?
C00B N004 Cu01 110.8(3) . . ?
C00E N004 Cu01 141.3(4) . . ?
C00E N004 C00B 107.6(4) . . ?
C00A N005 Cu01 111.7(4) . . ?
C00G N005 Cu01 139.2(4) . . ?
C00G N005 C00A 107.4(4) . . ?
C007 C006 C00G 131.5(5) . . ?
C007 C006 C00L 118.1(5) . . ?
C00G C006 C00L 110.4(5) . . ?
C006 C007 C00E 131.9(5) . . ?
C006 C007 C00H 117.4(5) . . ?
C00E C007 C00H 110.6(4) . . ?
O002 C008 C009 116.9(5) . . ?
O002 C008 C00A 116.9(5) . . ?
C00A C008 C009 126.1(5) . . ?
C00O C009 C008 118.8(5) . . ?
C00W C009 C008 123.5(5) . . ?
C00W C009 C00O 117.7(5) . . ?
N005 C00A C008 113.7(5) . . ?
N005 C00A C00Z 109.6(5) . . ?
C00Z C00A C008 136.6(5) . . ?
N004 C00B C00C 110.0(5) . . ?
N004 C00B C00D 115.4(5) . . ?
C00C C00B C00D 134.4(5) . . ?
C00B C00C H00C 127.3 . . ?
C00K C00C C00B 105.4(5) . . ?
C00K C00C H00C 127.3 . . ?
O003 C00D C00B 117.2(5) . . ?
O003 C00D C00J 117.7(5) . . ?
C00B C00D C00J 125.0(5) . . ?
N004 C00E C007 127.2(5) . . ?
N004 C00E C00K 107.9(5) . . ?
C00K C00E C007 124.8(5) . . ?
C00H C00F H00F 119.9 . . ?
C00H C00F C00P 120.1(6) . . ?
C00P C00F H00F 119.9 . . ?
N005 C00G C006 128.1(5) . . ?
N005 C00G C00Y 108.6(5) . . ?
C00Y C00G C006 123.1(5) . . ?
C00F C00H C007 119.5(5) . . ?
C00Q C00H C007 121.6(5) . . ?
C00Q C00H C00F 118.6(5) . . ?
C00L C00I H00I 119.9 . . ?
C00L C00I C00U 120.3(6) . . ?
C00U C00I H00I 119.9 . . ?
C00M C00J C00D 119.3(5) . . ?
C00M C00J C00T 118.2(5) . . ?
C00T C00J C00D 122.5(5) . . ?
C00C C00K C00E 109.0(5) . . ?
C00C C00K H00K 125.5 . . ?
C00E C00K H00K 125.5 . . ?
C00I C00L C006 121.0(5) . . ?
C00I C00L C00R 118.4(6) . . ?
C00R C00L C006 120.3(5) . . ?
C00J C00M H00M 119.2 . . ?
C00V C00M C00J 121.6(5) . . ?
C00V C00M H00M 119.2 . . ?
C010 C00N C017 120.6(6) . . ?
C011 C00N C010 117.7(6) . . ?
C011 C00N C017 121.6(6) . . ?
C009 C00O H00O 119.9 . . ?
C011 C00O C009 120.3(6) . . ?
C011 C00O H00O 119.9 . . ?
C00F C00P H00P 119.1 . . ?
C013 C00P C00F 121.7(5) . . ?
C013 C00P H00P 119.1 . . ?
C00H C00Q H00Q 119.6 . . ?
C00H C00Q C016 120.9(6) . . ?
C016 C00Q H00Q 119.6 . . ?
C00L C00R H00R 119.5 . . ?
C00L C00R C00X 120.9(6) . . ?
C00X C00R H00R 119.5 . . ?
C00U C00S C00X 117.1(6) . . ?
C00U C00S C014 121.2(6) . . ?
C00X C00S C014 121.6(6) . . ?
C00J C00T H00T 120.2 . . ?
C012 C00T C00J 119.5(6) . . ?
C012 C00T H00T 120.2 . . ?
C00I C00U H00U 118.9 . . ?
C00S C00U C00I 122.3(6) . . ?
C00S C00U H00U 118.9 . . ?
C00M C00V H00V 119.6 . . ?
C00M C00V C015 120.7(6) . . ?
C015 C00V H00V 119.6 . . ?
C009 C00W H00W 119.4 . . ?
C010 C00W C009 121.1(6) . . ?
C010 C00W H00W 119.4 . . ?
C00R C00X H00X 119.5 . . ?
C00S C00X C00R 121.0(6) . . ?
C00S C00X H00X 119.5 . . ?
C00G C00Y H00Y 126.3 . . ?
C00Z C00Y C00G 107.5(5) . . ?
C00Z C00Y H00Y 126.3 . . ?
C00A C00Z H00Z 126.5 . . ?
C00Y C00Z C00A 107.0(5) . . ?
C00Y C00Z H00Z 126.5 . . ?
C00N C010 H010 119.5 . . ?
C00W C010 C00N 121.0(6) . . ?
C00W C010 H010 119.5 . . ?
C00N C011 C00O 122.2(6) . . ?
C00N C011 H011 118.9 . . ?
C00O C011 H011 118.9 . . ?
C00T C012 H012 119.1 . . ?
C00T C012 C015 121.8(6) . . ?
C015 C012 H012 119.1 . . ?
C00P C013 C016 117.7(5) . . ?
C00P C013 C018 121.8(6) . . ?
C016 C013 C018 120.6(6) . . ?
C00S C014 H01A 109.5 . . ?
C00S C014 H01B 109.5 . . ?
C00S C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
C00V C015 C012 118.2(6) . . ?
C00V C015 C019 120.6(6) . . ?
C012 C015 C019 121.2(6) . . ?
C00Q C016 H016 119.5 . . ?
C013 C016 C00Q 121.0(6) . . ?
C013 C016 H016 119.5 . . ?
C00N C017 H01D 109.5 . . ?
C00N C017 H01E 109.5 . . ?
C00N C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 109.5 . . ?
C013 C018 H01G 109.5 . . ?
C013 C018 H01H 109.5 . . ?
C013 C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C015 C019 H01J 109.5 . . ?
C015 C019 H01K 109.5 . . ?
C015 C019 H01L 109.5 . . ?
H01J C019 H01K 109.5 . . ?
H01J C019 H01L 109.5 . . ?
H01K C019 H01L 109.5 . . ?
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
Cu01 O002 1.941(4) . ?
Cu01 O003 1.955(4) . ?
Cu01 N004 1.894(4) . ?
Cu01 N005 1.886(4) . ?
O002 C008 1.285(6) . ?
O003 C00D 1.284(6) . ?
N004 C00B 1.377(7) . ?
N004 C00E 1.363(7) . ?
N005 C00A 1.382(6) . ?
N005 C00G 1.361(7) . ?
C006 C007 1.376(7) . ?
C006 C00G 1.472(7) . ?
C006 C00L 1.523(8) . ?
C007 C00E 1.457(8) . ?
C007 C00H 1.509(7) . ?
C008 C009 1.477(8) . ?
C008 C00A 1.432(8) . ?
C009 C00O 1.398(8) . ?
C009 C00W 1.394(8) . ?
C00A C00Z 1.394(8) . ?
C00B C00C 1.421(7) . ?
C00B C00D 1.421(7) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.369(8) . ?
C00D C00J 1.466(8) . ?
C00E C00K 1.425(8) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.389(7) . ?
C00F C00P 1.395(7) . ?
C00G C00Y 1.421(8) . ?
C00H C00Q 1.388(8) . ?
C00I H00I 0.9500 . ?
C00I C00L 1.383(8) . ?
C00I C00U 1.396(8) . ?
C00J C00M 1.393(8) . ?
C00J C00T 1.399(7) . ?
C00K H00K 0.9500 . ?
C00L C00R 1.390(8) . ?
C00M H00M 0.9500 . ?
C00M C00V 1.373(8) . ?
C00N C010 1.398(9) . ?
C00N C011 1.366(9) . ?
C00N C017 1.510(8) . ?
C00O H00O 0.9500 . ?
C00O C011 1.388(8) . ?
C00P H00P 0.9500 . ?
C00P C013 1.389(9) . ?
C00Q H00Q 0.9500 . ?
C00Q C016 1.393(8) . ?
C00R H00R 0.9500 . ?
C00R C00X 1.403(8) . ?
C00S C00U 1.388(8) . ?
C00S C00X 1.390(9) . ?
C00S C014 1.521(8) . ?
C00T H00T 0.9500 . ?
C00T C012 1.389(8) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00V C015 1.383(8) . ?
C00W H00W 0.9500 . ?
C00W C010 1.381(8) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.377(8) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?
C012 C015 1.389(9) . ?
C013 C016 1.390(8) . ?
C013 C018 1.522(8) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 C019 1.509(9) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?
C018 H01G 0.9800 . ?
C018 H01H 0.9800 . ?
C018 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C019 H01L 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O002 C008 C009 -176.8(4) . . . . ?
Cu01 O002 C008 C00A 2.3(6) . . . . ?
Cu01 O003 C00D C00B -0.2(6) . . . . ?
Cu01 O003 C00D C00J -177.0(4) . . . . ?
Cu01 N004 C00B C00C 175.6(3) . . . . ?
Cu01 N004 C00B C00D -0.1(6) . . . . ?
Cu01 N004 C00E C007 4.3(10) . . . . ?
Cu01 N004 C00E C00K -173.5(4) . . . . ?
Cu01 N005 C00A C008 9.3(6) . . . . ?
Cu01 N005 C00A C00Z -168.2(4) . . . . ?
Cu01 N005 C00G C006 -20.3(10) . . . . ?
Cu01 N005 C00G C00Y 163.5(5) . . . . ?
O002 Cu01 N005 C00A -6.5(4) . . . . ?
O002 Cu01 N005 C00G -169.0(6) . . . . ?
O002 C008 C009 C00O -8.3(8) . . . . ?
O002 C008 C009 C00W 169.0(5) . . . . ?
O002 C008 C00A N005 -7.8(7) . . . . ?
O002 C008 C00A C00Z 168.8(7) . . . . ?
O003 Cu01 N004 C00B 0.0(4) . . . . ?
O003 Cu01 N004 C00E 171.8(6) . . . . ?
O003 C00D C00J C00M 32.3(8) . . . . ?
O003 C00D C00J C00T -144.9(6) . . . . ?
N004 Cu01 N005 C00A 174.6(4) . . . . ?
N004 Cu01 N005 C00G 12.1(6) . . . . ?
N004 C00B C00C C00K 0.0(6) . . . . ?
N004 C00B C00D O003 0.2(8) . . . . ?
N004 C00B C00D C00J 176.7(5) . . . . ?
N004 C00E C00K C00C 1.5(6) . . . . ?
N005 Cu01 N004 C00B -172.8(4) . . . . ?
N005 Cu01 N004 C00E -1.0(6) . . . . ?
N005 C00A C00Z C00Y -0.4(7) . . . . ?
N005 C00G C00Y C00Z -0.7(7) . . . . ?
C006 C007 C00E N004 -12.6(10) . . . . ?
C006 C007 C00E C00K 164.9(6) . . . . ?
C006 C007 C00H C00F 108.8(6) . . . . ?
C006 C007 C00H C00Q -77.3(7) . . . . ?
C006 C00G C00Y C00Z -177.2(6) . . . . ?
C006 C00L C00R C00X 174.2(5) . . . . ?
C007 C006 C00G N005 8.8(10) . . . . ?
C007 C006 C00G C00Y -175.5(6) . . . . ?
C007 C006 C00L C00I -84.5(7) . . . . ?
C007 C006 C00L C00R 101.9(6) . . . . ?
C007 C00E C00K C00C -176.4(5) . . . . ?
C007 C00H C00Q C016 -175.1(6) . . . . ?
C008 C009 C00O C011 177.6(5) . . . . ?
C008 C009 C00W C010 -178.3(5) . . . . ?
C008 C00A C00Z C00Y -177.0(7) . . . . ?
C009 C008 C00A N005 171.2(5) . . . . ?
C009 C008 C00A C00Z -12.3(11) . . . . ?
C009 C00O C011 C00N 1.0(10) . . . . ?
C009 C00W C010 C00N 0.7(10) . . . . ?
C00A N005 C00G C006 176.7(5) . . . . ?
C00A N005 C00G C00Y 0.5(6) . . . . ?
C00A C008 C009 C00O 172.8(5) . . . . ?
C00A C008 C009 C00W -10.0(9) . . . . ?
C00B N004 C00E C007 176.3(5) . . . . ?
C00B N004 C00E C00K -1.4(6) . . . . ?
C00B C00C C00K C00E -0.9(6) . . . . ?
C00B C00D C00J C00M -144.2(6) . . . . ?
C00B C00D C00J C00T 38.6(9) . . . . ?
C00C C00B C00D O003 -174.1(6) . . . . ?
C00C C00B C00D C00J 2.4(10) . . . . ?
C00D C00B C00C C00K 174.5(6) . . . . ?
C00D C00J C00M C00V -178.9(6) . . . . ?
C00D C00J C00T C012 178.1(6) . . . . ?
C00E N004 C00B C00C 0.9(6) . . . . ?
C00E N004 C00B C00D -174.8(5) . . . . ?
C00E C007 C00H C00F -74.6(7) . . . . ?
C00E C007 C00H C00Q 99.4(6) . . . . ?
C00F C00H C00Q C016 -1.1(9) . . . . ?
C00F C00P C013 C016 0.1(10) . . . . ?
C00F C00P C013 C018 179.6(6) . . . . ?
C00G N005 C00A C008 177.4(5) . . . . ?
C00G N005 C00A C00Z -0.1(7) . . . . ?
C00G C006 C007 C00E 8.5(11) . . . . ?
C00G C006 C007 C00H -175.7(5) . . . . ?
C00G C006 C00L C00I 94.5(6) . . . . ?
C00G C006 C00L C00R -79.1(7) . . . . ?
C00G C00Y C00Z C00A 0.6(8) . . . . ?
C00H C007 C00E N004 171.4(5) . . . . ?
C00H C007 C00E C00K -11.2(8) . . . . ?
C00H C00F C00P C013 -0.2(9) . . . . ?
C00H C00Q C016 C013 1.0(11) . . . . ?
C00I C00L C00R C00X 0.4(9) . . . . ?
C00J C00M C00V C015 1.5(10) . . . . ?
C00J C00T C012 C015 -0.1(10) . . . . ?
C00L C006 C007 C00E -172.7(6) . . . . ?
C00L C006 C007 C00H 3.1(8) . . . . ?
C00L C006 C00G N005 -170.1(5) . . . . ?
C00L C006 C00G C00Y 5.6(8) . . . . ?
C00L C00I C00U C00S -0.2(9) . . . . ?
C00L C00R C00X C00S 0.0(9) . . . . ?
C00M C00J C00T C012 0.8(9) . . . . ?
C00M C00V C015 C012 -0.7(10) . . . . ?
C00M C00V C015 C019 179.0(7) . . . . ?
C00O C009 C00W C010 -1.0(9) . . . . ?
C00P C00F C00H C007 174.9(5) . . . . ?
C00P C00F C00H C00Q 0.7(9) . . . . ?
C00P C013 C016 C00Q -0.5(10) . . . . ?
C00T C00J C00M C00V -1.5(9) . . . . ?
C00T C012 C015 C00V 0.1(10) . . . . ?
C00T C012 C015 C019 -179.7(7) . . . . ?
C00U C00I C00L C006 -174.1(5) . . . . ?
C00U C00I C00L C00R -0.3(8) . . . . ?
C00U C00S C00X C00R -0.5(9) . . . . ?
C00W C009 C00O C011 0.2(9) . . . . ?
C00X C00S C00U C00I 0.6(9) . . . . ?
C010 C00N C011 C00O -1.3(10) . . . . ?
C011 C00N C010 C00W 0.5(9) . . . . ?
C014 C00S C00U C00I -178.7(5) . . . . ?
C014 C00S C00X C00R 178.8(6) . . . . ?
C017 C00N C010 C00W 178.2(6) . . . . ?
C017 C00N C011 C00O -179.0(6) . . . . ?
C018 C013 C016 C00Q -179.9(6) . . . . ?
