#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/61/4506168.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_4506168
loop_
_publ_author_name
'Degenbeck, H.'
'Felten, A.-S.'
'Etxebarria, J.'
'Escudero-Adán, E. C.'
'Benet-Buchholz, J.'
'Vidal-Ferran, A.'
_publ_section_title
;
 Crystallization-Induced Dynamic Resolution of Stereolabile Biaryl
 Derivatives Involving Supramolecular Interactions
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2719
_journal_paper_doi               10.1021/cg300044v
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C38 H54 Cu N4 O6'
_chemical_formula_weight         726.39
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6774(6)
_cell_length_b                   13.3074(6)
_cell_length_c                   23.8176(12)
_cell_measurement_reflns_used    7519
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.33
_cell_volume                     3661.7(3)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            37141
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.95
_diffrn_reflns_theta_min         0.86
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           70
_diffrn_source_power             50
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_source_type              'Bruker-Nonius FR 591'
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         15234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                11487
_reflns_number_total             15234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300044v_si_004.cif
_cod_data_source_block           hd310_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_measurement_specimen_suppport' tag replaced with
'_diffrn_measurement_specimen_support'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4506168
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1A C 0.46679(17) 0.94462(12) 0.61260(7) 0.0142(3) Uani 1 1 d .
H1A H 0.5470 0.9214 0.6273 0.017 Uiso 1 1 calc R
C2A C 0.4235(2) 1.00800(18) 0.65844(8) 0.0183(4) Uani 1 1 d .
H2A1 H 0.3476 1.0378 0.6433 0.022 Uiso 1 1 calc R
H2A2 H 0.4785 1.0636 0.6695 0.022 Uiso 1 1 calc R
C3A C 0.4112(2) 0.94441(17) 0.71048(9) 0.0212(4) Uani 1 1 d .
H3A1 H 0.3792 0.9863 0.7388 0.025 Uiso 1 1 calc R
H3A2 H 0.4885 0.9203 0.7278 0.025 Uiso 1 1 calc R
C4A C 0.33161(18) 0.85431(14) 0.69486(7) 0.0193(3) Uani 1 1 d .
H4A1 H 0.2526 0.8783 0.6802 0.023 Uiso 1 1 calc R
H4A2 H 0.3272 0.8133 0.7292 0.023 Uiso 1 1 calc R
C5A C 0.37718(19) 0.78964(16) 0.64969(8) 0.0171(4) Uani 1 1 d .
H5A1 H 0.4527 0.7601 0.6657 0.021 Uiso 1 1 calc R
H5A2 H 0.3224 0.7339 0.6385 0.021 Uiso 1 1 calc R
C6A C 0.39168(16) 0.85223(12) 0.59751(6) 0.0128(3) Uani 1 1 d .
H6A H 0.3132 0.8757 0.5799 0.015 Uiso 1 1 calc R
C7A C 0.7589(2) 0.89237(18) 0.60756(8) 0.0176(4) Uani 1 1 d .
C8A C 0.7941(2) 0.9803(2) 0.63810(10) 0.0246(5) Uani 1 1 d .
H8A H 0.7881 1.0435 0.6193 0.030 Uiso 1 1 calc R
C9A C 0.8372(3) 0.9755(2) 0.69525(11) 0.0306(6) Uani 1 1 d .
H9A H 0.8589 1.0354 0.7158 0.037 Uiso 1 1 calc R
C10A C 0.8490(3) 0.8831(2) 0.72279(10) 0.0332(6) Uani 1 1 d .
H10A H 0.8826 0.8793 0.7615 0.040 Uiso 1 1 calc R
C11A C 0.8114(2) 0.7963(2) 0.69325(9) 0.0258(5) Uani 1 1 d .
H11A H 0.8171 0.7339 0.7128 0.031 Uiso 1 1 calc R
C12A C 0.7650(2) 0.79819(17) 0.63517(9) 0.0172(4) Uani 1 1 d .
C13A C 0.7142(2) 0.70570(17) 0.60710(8) 0.0168(4) Uani 1 1 d .
C14A C 0.6512(2) 0.64040(19) 0.63739(10) 0.0216(5) Uani 1 1 d .
H14A H 0.6420 0.6578 0.6752 0.026 Uiso 1 1 calc R
C15A C 0.6017(2) 0.55172(19) 0.61486(10) 0.0247(5) Uani 1 1 d .
H15A H 0.5589 0.5098 0.6365 0.030 Uiso 1 1 calc R
C16A C 0.6163(2) 0.52550(19) 0.55967(11) 0.0266(6) Uani 1 1 d .
H16A H 0.5842 0.4645 0.5437 0.032 Uiso 1 1 calc R
C17A C 0.6773(2) 0.58771(17) 0.52789(10) 0.0227(5) Uani 1 1 d .
H17A H 0.6862 0.5686 0.4903 0.027 Uiso 1 1 calc R
C18A C 0.7268(2) 0.67964(17) 0.55031(9) 0.0183(4) Uani 1 1 d .
C1B C 0.58840(18) 0.60604(13) 0.89684(7) 0.0164(3) Uani 1 1 d .
H1B H 0.6739 0.6139 0.9080 0.020 Uiso 1 1 calc R
C2B C 0.5675(2) 0.54673(19) 0.84121(9) 0.0214(5) Uani 1 1 d .
H2B1 H 0.4833 0.5378 0.8293 0.026 Uiso 1 1 calc R
H2B2 H 0.6032 0.4794 0.8470 0.026 Uiso 1 1 calc R
C3B C 0.6200(2) 0.60290(18) 0.79456(9) 0.0255(5) Uani 1 1 d .
H3B1 H 0.7053 0.6047 0.8045 0.031 Uiso 1 1 calc R
H3B2 H 0.6012 0.5663 0.7582 0.031 Uiso 1 1 calc R
C4B C 0.5736(2) 0.71026(14) 0.78731(7) 0.0230(4) Uani 1 1 d .
H4B1 H 0.4900 0.7082 0.7723 0.028 Uiso 1 1 calc R
H4B2 H 0.6136 0.7459 0.7593 0.028 Uiso 1 1 calc R
C5B C 0.5915(2) 0.76839(16) 0.84352(8) 0.0177(4) Uani 1 1 d .
H5B1 H 0.5561 0.8359 0.8379 0.021 Uiso 1 1 calc R
H5B2 H 0.6753 0.7769 0.8568 0.021 Uiso 1 1 calc R
C6B C 0.53548(16) 0.71027(12) 0.88806(6) 0.0144(3) Uani 1 1 d .
H6B H 0.4513 0.7022 0.8734 0.017 Uiso 1 1 calc R
C7B C 0.23904(19) 0.6553(2) 0.89455(8) 0.0192(4) Uani 1 1 d .
C8B C 0.2080(2) 0.5692(2) 0.86336(11) 0.0256(5) Uani 1 1 d .
H8B H 0.2205 0.5052 0.8808 0.031 Uiso 1 1 calc R
C9B C 0.1587(3) 0.5756(2) 0.80666(11) 0.0325(6) Uani 1 1 d .
H9B H 0.1383 0.5161 0.7856 0.039 Uiso 1 1 calc R
C10B C 0.1393(2) 0.6689(2) 0.78072(10) 0.0315(6) Uani 1 1 d .
H10B H 0.1032 0.6735 0.7424 0.038 Uiso 1 1 calc R
C11B C 0.1733(2) 0.7553(2) 0.81143(9) 0.0226(5) Uani 1 1 d .
H11B H 0.1601 0.8190 0.7937 0.027 Uiso 1 1 calc R
C12B C 0.2271(2) 0.75031(18) 0.86843(9) 0.0176(4) Uani 1 1 d .
C13B C 0.2773(2) 0.84493(18) 0.89665(8) 0.0173(4) Uani 1 1 d .
C14B C 0.3348(2) 0.9112(2) 0.86459(9) 0.0213(4) Uani 1 1 d .
H14B H 0.3384 0.8955 0.8260 0.026 Uiso 1 1 calc R
C15B C 0.3868(2) 0.9989(2) 0.88719(10) 0.0260(5) Uani 1 1 d .
H15B H 0.4258 1.0424 0.8646 0.031 Uiso 1 1 calc R
C16B C 0.3804(2) 1.0218(2) 0.94374(10) 0.0261(5) Uani 1 1 d .
H16B H 0.4143 1.0821 0.9598 0.031 Uiso 1 1 calc R
C17B C 0.3254(2) 0.95760(19) 0.97655(10) 0.0234(5) Uani 1 1 d .
H17B H 0.3223 0.9744 1.0151 0.028 Uiso 1 1 calc R
C18B C 0.2735(2) 0.86778(18) 0.95432(9) 0.0183(4) Uani 1 1 d .
C1E C 0.0573(2) 0.8036(2) 0.09333(11) 0.0301(6) Uani 1 1 d .
H1E1 H 0.1094 0.7481 0.1068 0.045 Uiso 1 1 calc R
H1E2 H -0.0016 0.7797 0.0627 0.045 Uiso 1 1 calc R
H1E3 H 0.0196 0.8286 0.1247 0.045 Uiso 1 1 calc R
C1F C 0.9417(2) 0.75101(19) 0.40991(10) 0.0255(5) Uani 1 1 d .
H1F1 H 0.8929 0.8109 0.4029 0.038 Uiso 1 1 calc R
H1F2 H 0.9695 0.7309 0.3747 0.038 Uiso 1 1 calc R
H1F3 H 1.0079 0.7660 0.4389 0.038 Uiso 1 1 calc R
Cu1A Cu 0.5000 0.897673(18) 0.5000 0.01432(8) Uani 1 2 d S
Cu1B Cu 0.5000 0.658912(19) 1.0000 0.01556(8) Uani 1 2 d S
N1A N 0.47021(18) 0.99924(13) 0.55817(7) 0.0147(3) Uani 1 1 d .
H1A1 H 0.5281 1.0467 0.5627 0.018 Uiso 1 1 calc R
H1A2 H 0.4008 1.0313 0.5469 0.018 Uiso 1 1 calc R
N2A N 0.44410(17) 0.79603(13) 0.55371(7) 0.0146(3) Uani 1 1 d .
H2A3 H 0.3901 0.7539 0.5340 0.018 Uiso 1 1 calc R
H2A4 H 0.5052 0.7578 0.5706 0.018 Uiso 1 1 calc R
N1B N 0.54156(19) 0.55569(15) 0.94421(7) 0.0178(4) Uani 1 1 d .
H1B1 H 0.5959 0.5121 0.9623 0.021 Uiso 1 1 calc R
H1B2 H 0.4768 0.5191 0.9301 0.021 Uiso 1 1 calc R
N2B N 0.54581(17) 0.76010(14) 0.94441(7) 0.0156(4) Uani 1 1 d .
H2B3 H 0.4979 0.8152 0.9426 0.019 Uiso 1 1 calc R
H2B4 H 0.6207 0.7811 0.9556 0.019 Uiso 1 1 calc R
O1A O 0.71545(14) 0.90138(14) 0.55145(6) 0.0187(3) Uani 1 1 d .
O2A O 0.77986(15) 0.73884(13) 0.51732(6) 0.0194(3) Uani 1 1 d .
H2A H 0.7831 0.7976 0.5303 0.029 Uiso 1 1 calc R
O1B O 0.28752(15) 0.64653(14) 0.95013(6) 0.0216(4) Uani 1 1 d .
O2B O 0.22410(15) 0.80588(14) 0.98812(6) 0.0216(3) Uani 1 1 d .
H2B H 0.2474 0.7469 0.9842 0.032 Uiso 1 1 calc R
O1E O 0.12183(18) 0.88228(13) 0.07272(7) 0.0280(4) Uani 1 1 d .
H1E H 0.1378 0.8668 0.0406 0.042 Uiso 1 1 calc R
O1F O 0.87536(16) 0.67065(13) 0.42925(6) 0.0232(4) Uani 1 1 d .
H1F H 0.8453 0.6901 0.4573 0.035 Uiso 1 1 calc R
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
N1A C1A C6A 106.00(13) . .
N1A C1A C2A 114.00(15) . .
C6A C1A C2A 112.11(17) . .
C1A C2A C3A 110.84(18) . .
C2A C3A C4A 111.30(16) . .
C3A C4A C5A 110.51(18) . .
C6A C5A C4A 110.88(16) . .
N2A C6A C1A 106.86(15) . .
N2A C6A C5A 113.76(15) . .
C1A C6A C5A 112.14(13) . .
O1A C7A C8A 118.2(2) . .
O1A C7A C12A 121.4(2) . .
C8A C7A C12A 120.41(19) . .
C9A C8A C7A 120.5(3) . .
C8A C9A C10A 120.1(3) . .
C11A C10A C9A 119.6(2) . .
C10A C11A C12A 122.0(2) . .
C11A C12A C7A 117.3(2) . .
C11A C12A C13A 119.9(2) . .
C7A C12A C13A 122.48(18) . .
C14A C13A C18A 118.1(2) . .
C14A C13A C12A 119.2(2) . .
C18A C13A C12A 122.7(2) . .
C15A C14A C13A 123.2(2) . .
C14A C15A C16A 118.5(2) . .
C17A C16A C15A 120.5(2) . .
C16A C17A C18A 121.4(2) . .
O2A C18A C17A 119.1(2) . .
O2A C18A C13A 122.6(2) . .
C17A C18A C13A 118.2(2) . .
N1B C1B C6B 109.22(16) . .
N1B C1B C2B 113.29(17) . .
C6B C1B C2B 109.93(15) . .
C1B C2B C3B 110.2(2) . .
C4B C3B C2B 111.34(19) . .
C3B C4B C5B 111.82(16) . .
C4B C5B C6B 109.36(17) . .
N2B C6B C1B 107.75(13) . .
N2B C6B C5B 114.38(15) . .
C1B C6B C5B 110.44(16) . .
O1B C7B C8B 119.2(2) . .
O1B C7B C12B 120.4(2) . .
C8B C7B C12B 120.34(19) . .
C7B C8B C9B 120.6(3) . .
C10B C9B C8B 120.3(3) . .
C11B C10B C9B 119.3(2) . .
C10B C11B C12B 121.4(2) . .
C7B C12B C11B 118.0(2) . .
C7B C12B C13B 123.17(18) . .
C11B C12B C13B 118.7(2) . .
C14B C13B C18B 118.7(2) . .
C14B C13B C12B 118.01(19) . .
C18B C13B C12B 123.2(2) . .
C15B C14B C13B 122.4(2) . .
C14B C15B C16B 118.5(3) . .
C17B C16B C15B 120.5(2) . .
C16B C17B C18B 121.6(2) . .
O2B C18B C17B 119.7(2) . .
O2B C18B C13B 121.9(2) . .
C17B C18B C13B 118.4(2) . .
N1A Cu1A N1A 95.07(10) 2_656 .
N1A Cu1A N2A 84.81(6) 2_656 2_656
N1A Cu1A N2A 171.29(8) . 2_656
N1A Cu1A N2A 171.29(8) 2_656 .
N1A Cu1A N2A 84.81(6) . .
N2A Cu1A N2A 96.62(10) 2_656 .
N2B Cu1B N2B 96.12(11) . 2_657
N2B Cu1B N1B 84.83(7) . .
N2B Cu1B N1B 178.41(10) 2_657 .
N2B Cu1B N1B 178.41(10) . 2_657
N2B Cu1B N1B 84.83(7) 2_657 2_657
N1B Cu1B N1B 94.26(11) . 2_657
C1A N1A Cu1A 107.57(11) . .
C6A N2A Cu1A 108.04(12) . .
C1B N1B Cu1B 110.11(13) . .
C6B N2B Cu1B 107.51(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.492(2) .
C1A C6A 1.523(2) .
C1A C2A 1.523(3) .
C2A C3A 1.525(3) .
C3A C4A 1.529(3) .
C4A C5A 1.532(3) .
C5A C6A 1.526(3) .
C6A N2A 1.486(2) .
C7A O1A 1.364(2) .
C7A C8A 1.407(3) .
C7A C12A 1.412(3) .
C8A C9A 1.382(3) .
C9A C10A 1.391(4) .
C10A C11A 1.390(4) .
C11A C12A 1.410(3) .
C12A C13A 1.483(3) .
C13A C14A 1.404(3) .
C13A C18A 1.424(3) .
C14A C15A 1.387(4) .
C15A C16A 1.394(4) .
C16A C17A 1.386(4) .
C17A C18A 1.423(3) .
C18A O2A 1.328(3) .
C1B N1B 1.483(3) .
C1B C6B 1.520(2) .
C1B C2B 1.531(3) .
C2B C3B 1.539(4) .
C3B C4B 1.529(3) .
C4B C5B 1.534(3) .
C5B C6B 1.534(3) .
C6B N2B 1.486(2) .
C7B O1B 1.367(2) .
C7B C8B 1.385(4) .
C7B C12B 1.407(3) .
C8B C9B 1.391(3) .
C9B C10B 1.390(4) .
C10B C11B 1.389(4) .
C11B C12B 1.412(3) .
C12B C13B 1.505(3) .
C13B C14B 1.400(3) .
C13B C18B 1.414(3) .
C14B C15B 1.388(4) .
C15B C16B 1.393(4) .
C16B C17B 1.379(4) .
C17B C18B 1.408(3) .
C18B O2B 1.340(3) .
C1E O1E 1.418(3) .
C1F O1F 1.435(3) .
Cu1A N1A 2.0019(17) 2_656
Cu1A N1A 2.0020(17) .
Cu1A N2A 2.0335(19) 2_656
Cu1A N2A 2.0335(19) .
Cu1B N2B 2.0147(18) .
Cu1B N2B 2.0147(18) 2_657
Cu1B N1B 2.0189(19) .
Cu1B N1B 2.0189(19) 2_657
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
N1A C1A C2A C3A 174.40(18) .
C6A C1A C2A C3A 54.0(2) .
C1A C2A C3A C4A -56.2(2) .
C2A C3A C4A C5A 57.4(2) .
C3A C4A C5A C6A -55.9(2) .
N1A C1A C6A N2A 56.29(17) .
C2A C1A C6A N2A -178.74(15) .
N1A C1A C6A C5A -178.41(16) .
C2A C1A C6A C5A -53.4(2) .
C4A C5A C6A N2A 175.60(16) .
C4A C5A C6A C1A 54.2(2) .
O1A C7A C8A C9A 179.1(2) .
C12A C7A C8A C9A 1.3(4) .
C7A C8A C9A C10A 1.6(5) .
C8A C9A C10A C11A -3.5(5) .
C9A C10A C11A C12A 2.4(5) .
C10A C11A C12A C7A 0.5(4) .
C10A C11A C12A C13A -173.2(3) .
O1A C7A C12A C11A 180.0(2) .
C8A C7A C12A C11A -2.3(4) .
O1A C7A C12A C13A -6.5(4) .
C8A C7A C12A C13A 171.2(2) .
C11A C12A C13A C14A 37.2(3) .
C7A C12A C13A C14A -136.2(2) .
C11A C12A C13A C18A -142.6(2) .
C7A C12A C13A C18A 43.9(3) .
C18A C13A C14A C15A 0.6(3) .
C12A C13A C14A C15A -179.3(2) .
C13A C14A C15A C16A 0.7(4) .
C14A C15A C16A C17A -1.1(4) .
C15A C16A C17A C18A 0.1(4) .
C16A C17A C18A O2A -177.0(2) .
C16A C17A C18A C13A 1.3(4) .
C14A C13A C18A O2A 176.6(2) .
C12A C13A C18A O2A -3.5(3) .
C14A C13A C18A C17A -1.5(3) .
C12A C13A C18A C17A 178.3(2) .
N1B C1B C2B C3B -179.16(19) .
C6B C1B C2B C3B 58.3(2) .
C1B C2B C3B C4B -55.1(3) .
C2B C3B C4B C5B 54.5(3) .
C3B C4B C5B C6B -55.8(2) .
N1B C1B C6B N2B 48.6(2) .
C2B C1B C6B N2B 173.43(17) .
N1B C1B C6B C5B 174.13(16) .
C2B C1B C6B C5B -61.0(2) .
C4B C5B C6B N2B -179.21(17) .
C4B C5B C6B C1B 59.1(2) .
O1B C7B C8B C9B -179.9(3) .
C12B C7B C8B C9B -3.6(4) .
C7B C8B C9B C10B -0.4(5) .
C8B C9B C10B C11B 2.2(5) .
C9B C10B C11B C12B 0.0(4) .
O1B C7B C12B C11B -178.1(2) .
C8B C7B C12B C11B 5.6(4) .
O1B C7B C12B C13B 7.0(4) .
C8B C7B C12B C13B -169.2(2) .
C10B C11B C12B C7B -3.9(4) .
C10B C11B C12B C13B 171.2(3) .
C7B C12B C13B C14B 135.3(2) .
C11B C12B C13B C14B -39.5(3) .
C7B C12B C13B C18B -41.9(4) .
C11B C12B C13B C18B 143.3(2) .
C18B C13B C14B C15B -0.9(3) .
C12B C13B C14B C15B -178.2(2) .
C13B C14B C15B C16B -0.5(4) .
C14B C15B C16B C17B 1.1(4) .
C15B C16B C17B C18B -0.3(4) .
C16B C17B C18B O2B 177.9(2) .
C16B C17B C18B C13B -1.0(4) .
C14B C13B C18B O2B -177.3(2) .
C12B C13B C18B O2B -0.1(3) .
C14B C13B C18B C17B 1.6(3) .
C12B C13B C18B C17B 178.7(2) .
C6A C1A N1A Cu1A -45.75(17) .
C2A C1A N1A Cu1A -169.54(14) .
N1A Cu1A N1A C1A -169.26(17) 2_656
N2A Cu1A N1A C1A -80.4(5) 2_656
N2A Cu1A N1A C1A 19.48(13) .
C1A C6A N2A Cu1A -39.22(15) .
C5A C6A N2A Cu1A -163.53(13) .
N1A Cu1A N2A C6A -78.3(5) 2_656
N1A Cu1A N2A C6A 11.34(12) .
N2A Cu1A N2A C6A -177.30(15) 2_656
C6B C1B N1B Cu1B -29.05(19) .
C2B C1B N1B Cu1B -151.94(15) .
N2B Cu1B N1B C1B 3.63(13) .
N2B Cu1B N1B C1B 130(3) 2_657
N1B Cu1B N1B C1B -175.06(18) 2_657
C1B C6B N2B Cu1B -44.27(18) .
C5B C6B N2B Cu1B -167.47(14) .
N2B Cu1B N2B C6B -155.86(16) 2_657
N1B Cu1B N2B C6B 22.85(12) .
N1B Cu1B N2B C6B 78(3) 2_657
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146028
