#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051681.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_7051681
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Woggon, Wolf-D.'
_publ_section_title
;
 In search of enantioselective catalysts for the Henry reaction: are
 two metal centres better than one?
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1064
_journal_paper_doi               10.1039/b821995h
_journal_volume                  33
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H32 Cu N2 O4'
_chemical_formula_sum            'C24 H32 Cu N2 O4'
_chemical_formula_weight         476.08
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-08-11
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                96.919(2)
_cell_angle_beta                 106.430(2)
_cell_angle_gamma                109.055(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8481(3)
_cell_length_b                   11.8842(4)
_cell_length_c                   11.9786(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1110.04(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25366
_diffrn_reflns_theta_full        25.003
_diffrn_reflns_theta_max         32.055
_diffrn_reflns_theta_min         2.282
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983), 6123 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.035(17)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1747
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         7017
_refine_ls_number_restraints     791
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001488
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.07 -0.434E-01 0.688
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0877
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0470
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                7017
_reflns_number_total             13379
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4237(6)
_oxford_structure_analysis_title 'gq16_2_123k_0m in P1'
_cod_data_source_file            b821995h.txt
_cod_data_source_block           gq16_2_123k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C24 H32 Cu1 N2 O4'
_cod_database_code               7051681
loop_
_symmetry_equiv_pos_as_xyz
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cu1 Cu 0.18562(15) 0.55740(11) 0.56274(11) 0.0126 1.0000 Uani . U . . . .
Cu2 Cu 0.70038(15) 0.57301(12) 0.57941(12) 0.0153 1.0000 Uani . U . . . .
N1 N 0.1746(6) 0.5213(5) 0.3920(5) 0.0145 1.0000 Uani . U . . . .
N2 N 0.0216(7) 0.3825(5) 0.5239(5) 0.0148 1.0000 Uani . U . . . .
N51 N 0.6672(7) 0.6204(5) 0.7337(5) 0.0165 1.0000 Uani . U . . . .
N52 N 0.9056(7) 0.7292(5) 0.6328(5) 0.0172 1.0000 Uani . U . . . .
O1 O 0.3915(6) 0.6997(4) 0.6144(4) 0.0163 1.0000 Uani . U . . . .
O2 O 0.1374(6) 0.6043(4) 0.7034(4) 0.0180 1.0000 Uani . U . . . .
O3 O 0.5875(6) 0.9537(5) 0.6987(5) 0.0218 1.0000 Uani . U . . . .
O4 O 0.2341(7) 0.6854(5) 0.9499(6) 0.0266 1.0000 Uani . U . . . .
O51 O 0.5351(6) 0.4102(5) 0.5393(5) 0.0222 1.0000 Uani . U . . . .
O52 O 0.7014(6) 0.5384(5) 0.4199(5) 0.0210 1.0000 Uani . U . . . .
O53 O 0.2728(6) 0.1826(5) 0.4293(5) 0.0169 1.0000 Uani . U . . . .
O54 O 0.6817(5) 0.4348(5) 0.1945(5) 0.0158 1.0000 Uani . U . . . .
C1 C 0.4550(10) 0.7617(7) 0.5420(8) 0.0165 1.0000 Uani . U . . . .
C2 C 0.5524(9) 0.8913(7) 0.5812(7) 0.0177 1.0000 Uani . U . . . .
C3 C 0.6271(8) 0.9574(6) 0.5115(6) 0.0200 1.0000 Uani . U . . . .
C4 C 0.6033(8) 0.9005(6) 0.3945(6) 0.0246 1.0000 Uani . U . . . .
C5 C 0.4998(9) 0.7777(7) 0.3521(7) 0.0232 1.0000 Uani . U . . . .
C6 C 0.4315(9) 0.7084(7) 0.4230(7) 0.0158 1.0000 Uani . U . . . .
C7 C 0.3395(6) 0.5726(4) 0.3743(4) 0.0133 1.0000 Uani . U . . . .
C8 C 0.0933(8) 0.3855(5) 0.3451(5) 0.0159 1.0000 Uani . U . . . .
C9 C 0.0321(8) 0.3459(6) 0.2078(6) 0.0187 1.0000 Uani . U . . . .
C10 C -0.0508(8) 0.2051(6) 0.1683(6) 0.0214 1.0000 Uani . U . . . .
C11 C -0.2005(9) 0.1599(7) 0.2145(6) 0.0246 1.0000 Uani . U . . . .
C12 C -0.1405(8) 0.1993(5) 0.3500(6) 0.0193 1.0000 Uani . U . . . .
C13 C -0.0493(8) 0.3391(5) 0.3924(6) 0.0138 1.0000 Uani . U . . . .
C14 C -0.1085(7) 0.3613(5) 0.5795(5) 0.0180 1.0000 Uani . U . . . .
C15 C -0.0432(9) 0.4082(7) 0.7116(7) 0.0140 1.0000 Uani . U . . . .
C16 C -0.1099(9) 0.3343(7) 0.7803(7) 0.0251 1.0000 Uani . U . . . .
C17 C -0.0576(7) 0.3732(5) 0.9045(5) 0.0264 1.0000 Uani . U . . . .
C18 C 0.0606(7) 0.4928(5) 0.9584(5) 0.0236 1.0000 Uani . U . . . .
C19 C 0.1261(8) 0.5658(6) 0.8929(6) 0.0169 1.0000 Uani . U . . . .
C20 C 0.0814(9) 0.5278(7) 0.7660(7) 0.0128 1.0000 Uani . U . . . .
C21 C 0.4474(9) 0.9591(7) 0.7296(7) 0.0236 1.0000 Uani . U . . . .
C22 C 0.5169(10) 1.0683(8) 0.8339(7) 0.0306 1.0000 Uani . U . . . .
C23 C 0.3997(9) 0.7235(8) 0.9584(8) 0.0343 1.0000 Uani . U . . . .
C24 C 0.4968(11) 0.8484(8) 1.0393(8) 0.0343 1.0000 Uani . U . . . .
C51 C 0.4459(10) 0.3548(7) 0.6021(8) 0.0173 1.0000 Uani . U . . . .
C52 C 0.3093(9) 0.2388(7) 0.5466(7) 0.0178 1.0000 Uani . U . . . .
C53 C 0.2044(8) 0.1804(6) 0.6042(6) 0.0213 1.0000 Uani . U . . . .
C54 C 0.2234(8) 0.2357(6) 0.7191(6) 0.0249 1.0000 Uani . U . . . .
C55 C 0.3490(9) 0.3508(7) 0.7743(7) 0.0196 1.0000 Uani . U . . . .
C56 C 0.4654(10) 0.4081(7) 0.7196(8) 0.0196 1.0000 Uani . U . . . .
C57 C 0.6243(7) 0.5177(5) 0.7940(5) 0.0194 1.0000 Uani . U . . . .
C58 C 0.8270(8) 0.7239(6) 0.8131(6) 0.0184 1.0000 Uani . U . . . .
C59 C 0.8047(9) 0.7963(7) 0.9169(6) 0.0230 1.0000 Uani . U . . . .
C60 C 0.9744(9) 0.9022(6) 0.9912(6) 0.0292 1.0000 Uani . U . . . .
C61 C 1.0423(10) 0.9834(7) 0.9169(7) 0.0292 1.0000 Uani . U . . . .
C62 C 1.0640(9) 0.9091(6) 0.8124(6) 0.0233 1.0000 Uani . U . . . .
C63 C 0.8943(7) 0.8049(6) 0.7377(6) 0.0169 1.0000 Uani . U . . . .
C64 C 0.9328(8) 0.7933(6) 0.5416(6) 0.0246 1.0000 Uani . U . . . .
C65 C 0.9292(10) 0.7247(8) 0.4262(8) 0.0241 1.0000 Uani . U . . . .
C66 C 1.0370(10) 0.7850(8) 0.3690(8) 0.0323 1.0000 Uani . U . . . .
C67 C 1.0263(7) 0.7308(5) 0.2581(5) 0.0262 1.0000 Uani . U . . . .
C68 C 0.9036(7) 0.6166(5) 0.1992(5) 0.0222 1.0000 Uani . U . . . .
C69 C 0.7964(8) 0.5529(6) 0.2553(6) 0.0147 1.0000 Uani . U . . . .
C70 C 0.8081(9) 0.6043(8) 0.3710(7) 0.0162 1.0000 Uani . U . . . .
C71 C 0.4124(10) 0.1667(9) 0.3953(8) 0.0327 1.0000 Uani . U . . . .
C72 C 0.3381(11) 0.0677(8) 0.2848(8) 0.0300 1.0000 Uani . U . . . .
C73 C 0.5068(8) 0.4267(7) 0.1526(8) 0.0369 1.0000 Uani . U . . . .
C74 C 0.3997(10) 0.2965(8) 0.0828(9) 0.0370 1.0000 Uani . U . . . .
H1 H 0.1042 0.5540 0.3516 0.0250 1.0000 Uiso R . . . . .
H2 H 0.0823 0.3396 0.5510 0.0213 1.0000 Uiso R . . . . .
H3 H 0.5901 0.6531 0.7156 0.0204 1.0000 Uiso R . . . . .
H4 H 0.9940 0.7097 0.6627 0.0248 1.0000 Uiso R . . . . .
H31 H 0.6963 1.0430 0.5428 0.0227 1.0000 Uiso R . . . . .
H41 H 0.6570 0.9455 0.3456 0.0274 1.0000 Uiso R . . . . .
H51 H 0.4747 0.7393 0.2703 0.0214 1.0000 Uiso R . . . . .
H71 H 0.4114 0.5331 0.4132 0.0156 1.0000 Uiso R . . . . .
H72 H 0.3197 0.5548 0.2899 0.0156 1.0000 Uiso R . . . . .
H81 H 0.1761 0.3514 0.3772 0.0179 1.0000 Uiso R . . . . .
H91 H -0.0498 0.3801 0.1737 0.0208 1.0000 Uiso R . . . . .
H92 H 0.1274 0.3747 0.1810 0.0208 1.0000 Uiso R . . . . .
H101 H 0.0317 0.1710 0.2010 0.0234 1.0000 Uiso R . . . . .
H102 H -0.0918 0.1801 0.0825 0.0234 1.0000 Uiso R . . . . .
H111 H -0.2833 0.1935 0.1806 0.0237 1.0000 Uiso R . . . . .
H112 H -0.2516 0.0721 0.1904 0.0237 1.0000 Uiso R . . . . .
H121 H -0.2370 0.1737 0.3760 0.0195 1.0000 Uiso R . . . . .
H122 H -0.0632 0.1616 0.3841 0.0195 1.0000 Uiso R . . . . .
H131 H -0.1305 0.3751 0.3622 0.0146 1.0000 Uiso R . . . . .
H141 H -0.1838 0.4002 0.5449 0.0200 1.0000 Uiso R . . . . .
H142 H -0.1707 0.2746 0.5618 0.0200 1.0000 Uiso R . . . . .
H161 H -0.1946 0.2537 0.7414 0.0297 1.0000 Uiso R . . . . .
H171 H -0.1013 0.3196 0.9516 0.0316 1.0000 Uiso R . . . . .
H181 H 0.0949 0.5231 1.0433 0.0268 1.0000 Uiso R . . . . .
H211 H 0.3659 0.9693 0.6633 0.0256 1.0000 Uiso R . . . . .
H212 H 0.3940 0.8856 0.7524 0.0256 1.0000 Uiso R . . . . .
H221 H 0.4254 1.0757 0.8582 0.0328 1.0000 Uiso R . . . . .
H222 H 0.5707 1.1412 0.8104 0.0328 1.0000 Uiso R . . . . .
H223 H 0.5987 1.0575 0.8995 0.0328 1.0000 Uiso R . . . . .
H231 H 0.4475 0.6673 0.9900 0.0357 1.0000 Uiso R . . . . .
H232 H 0.4075 0.7260 0.8803 0.0357 1.0000 Uiso R . . . . .
H241 H 0.6140 0.8746 1.0448 0.0362 1.0000 Uiso R . . . . .
H242 H 0.4894 0.8461 1.1175 0.0362 1.0000 Uiso R . . . . .
H243 H 0.4495 0.9048 1.0077 0.0362 1.0000 Uiso R . . . . .
H531 H 0.1172 0.1008 0.5650 0.0242 1.0000 Uiso R . . . . .
H541 H 0.1505 0.1947 0.7598 0.0297 1.0000 Uiso R . . . . .
H551 H 0.3568 0.3922 0.8508 0.0244 1.0000 Uiso R . . . . .
H571 H 0.6092 0.5476 0.8666 0.0218 1.0000 Uiso R . . . . .
H572 H 0.7181 0.4911 0.8131 0.0218 1.0000 Uiso R . . . . .
H581 H 0.9093 0.6897 0.8462 0.0197 1.0000 Uiso R . . . . .
H591 H 0.7695 0.7433 0.9669 0.0256 1.0000 Uiso R . . . . .
H592 H 0.7197 0.8291 0.8862 0.0256 1.0000 Uiso R . . . . .
H601 H 0.9567 0.9499 1.0533 0.0303 1.0000 Uiso R . . . . .
H602 H 1.0563 0.8685 1.0265 0.0303 1.0000 Uiso R . . . . .
H611 H 1.1507 1.0453 0.9659 0.0300 1.0000 Uiso R . . . . .
H612 H 0.9644 1.0215 0.8855 0.0300 1.0000 Uiso R . . . . .
H621 H 1.1476 0.8754 0.8436 0.0237 1.0000 Uiso R . . . . .
H622 H 1.1011 0.9620 0.7628 0.0237 1.0000 Uiso R . . . . .
H631 H 0.8137 0.8412 0.7068 0.0186 1.0000 Uiso R . . . . .
H641 H 1.0425 0.8588 0.5764 0.0275 1.0000 Uiso R . . . . .
H642 H 0.8462 0.8268 0.5211 0.0275 1.0000 Uiso R . . . . .
H661 H 1.1203 0.8660 0.4079 0.0355 1.0000 Uiso R . . . . .
H671 H 1.1047 0.7725 0.2214 0.0340 1.0000 Uiso R . . . . .
H681 H 0.8921 0.5807 0.1195 0.0283 1.0000 Uiso R . . . . .
H711 H 0.4838 0.1450 0.4585 0.0350 1.0000 Uiso R . . . . .
H712 H 0.4787 0.2416 0.3806 0.0350 1.0000 Uiso R . . . . .
H721 H 0.4279 0.0560 0.2611 0.0335 1.0000 Uiso R . . . . .
H722 H 0.2717 -0.0069 0.2999 0.0335 1.0000 Uiso R . . . . .
H723 H 0.2666 0.0897 0.2220 0.0335 1.0000 Uiso R . . . . .
H731 H 0.4956 0.4821 0.1016 0.0390 1.0000 Uiso R . . . . .
H732 H 0.4725 0.4463 0.2192 0.0390 1.0000 Uiso R . . . . .
H741 H 0.2823 0.2868 0.0529 0.0347 1.0000 Uiso R . . . . .
H742 H 0.4357 0.2777 0.0168 0.0347 1.0000 Uiso R . . . . .
H743 H 0.4126 0.2419 0.1344 0.0347 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 85.4(2) yes
N1 . Cu1 . O1 . 95.1(2) yes
N2 . Cu1 . O1 . 162.0(2) yes
N1 . Cu1 . O2 . 162.4(2) yes
N2 . Cu1 . O2 . 93.9(2) yes
O1 . Cu1 . O2 . 91.0(2) yes
N51 . Cu2 . N52 . 87.3(2) yes
N51 . Cu2 . O51 . 94.2(2) yes
N52 . Cu2 . O51 . 169.2(2) yes
N51 . Cu2 . O52 . 169.8(2) yes
N52 . Cu2 . O52 . 94.4(2) yes
O51 . Cu2 . O52 . 86.1(2) yes
Cu1 . N1 . C7 . 114.6(4) yes
Cu1 . N1 . C8 . 107.5(4) yes
C7 . N1 . C8 . 111.7(5) yes
Cu1 . N1 . H1 . 106.3 no
C7 . N1 . H1 . 108.7 no
C8 . N1 . H1 . 107.8 no
Cu1 . N2 . C13 . 107.5(4) yes
Cu1 . N2 . C14 . 115.5(4) yes
C13 . N2 . C14 . 113.2(5) yes
Cu1 . N2 . H2 . 106.7 no
C13 . N2 . H2 . 107.0 no
C14 . N2 . H2 . 106.6 no
Cu2 . N51 . C57 . 113.7(4) yes
Cu2 . N51 . C58 . 107.5(4) yes
C57 . N51 . C58 . 110.7(5) yes
Cu2 . N51 . H3 . 104.8 no
C57 . N51 . H3 . 114.6 no
C58 . N51 . H3 . 104.9 no
Cu2 . N52 . C63 . 106.3(4) yes
Cu2 . N52 . C64 . 115.9(4) yes
C63 . N52 . C64 . 113.8(5) yes
Cu2 . N52 . H4 . 106.3 no
C63 . N52 . H4 . 105.2 no
C64 . N52 . H4 . 108.5 no
Cu1 . O1 . C1 . 124.9(5) yes
Cu1 . O2 . C20 . 123.7(5) yes
C2 . O3 . C21 . 116.8(5) yes
C19 . O4 . C23 . 119.7(6) yes
Cu2 . O51 . C51 . 129.4(5) yes
Cu2 . O52 . C70 . 128.6(5) yes
C52 . O53 . C71 . 117.7(5) yes
C69 . O54 . C73 . 112.6(5) yes
O1 . C1 . C2 . 120.8(7) yes
O1 . C1 . C6 . 124.0(7) yes
C2 . C1 . C6 . 115.1(8) yes
C1 . C2 . O3 . 120.2(8) yes
C1 . C2 . C3 . 122.5(7) yes
O3 . C2 . C3 . 117.0(6) yes
C2 . C3 . C4 . 120.4(6) yes
C2 . C3 . H31 . 119.8 no
C4 . C3 . H31 . 119.8 no
C3 . C4 . C5 . 117.8(7) yes
C3 . C4 . H41 . 121.0 no
C5 . C4 . H41 . 121.2 no
C4 . C5 . C6 . 122.5(8) yes
C4 . C5 . H51 . 118.7 no
C6 . C5 . H51 . 118.8 no
C1 . C6 . C5 . 121.3(7) yes
C1 . C6 . C7 . 119.9(7) yes
C5 . C6 . C7 . 118.7(7) yes
C6 . C7 . N1 . 114.7(5) yes
C6 . C7 . H71 . 108.1 no
N1 . C7 . H71 . 108.1 no
C6 . C7 . H72 . 108.2 no
N1 . C7 . H72 . 108.2 no
H71 . C7 . H72 . 109.5 no
N1 . C8 . C9 . 113.2(5) yes
N1 . C8 . C13 . 107.5(5) yes
C9 . C8 . C13 . 111.9(5) yes
N1 . C8 . H81 . 108.0 no
C9 . C8 . H81 . 108.0 no
C13 . C8 . H81 . 108.0 no
C8 . C9 . C10 . 109.3(5) yes
C8 . C9 . H91 . 109.5 no
C10 . C9 . H91 . 109.5 no
C8 . C9 . H92 . 109.5 no
C10 . C9 . H92 . 109.6 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . C11 . 109.1(5) yes
C9 . C10 . H101 . 109.5 no
C11 . C10 . H101 . 109.6 no
C9 . C10 . H102 . 109.6 no
C11 . C10 . H102 . 109.6 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 111.0(5) yes
C10 . C11 . H111 . 109.1 no
C12 . C11 . H111 . 109.1 no
C10 . C11 . H112 . 109.1 no
C12 . C11 . H112 . 109.0 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . C13 . 110.5(5) yes
C11 . C12 . H121 . 109.3 no
C13 . C12 . H121 . 109.2 no
C11 . C12 . H122 . 109.2 no
C13 . C12 . H122 . 109.1 no
H121 . C12 . H122 . 109.5 no
C12 . C13 . C8 . 111.6(5) yes
C12 . C13 . N2 . 113.1(5) yes
C8 . C13 . N2 . 107.8(5) yes
C12 . C13 . H131 . 108.0 no
C8 . C13 . H131 . 108.1 no
N2 . C13 . H131 . 108.1 no
N2 . C14 . C15 . 115.0(5) yes
N2 . C14 . H141 . 108.1 no
C15 . C14 . H141 . 108.1 no
N2 . C14 . H142 . 108.0 no
C15 . C14 . H142 . 108.0 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 118.7(7) yes
C14 . C15 . C20 . 120.8(7) yes
C16 . C15 . C20 . 120.5(8) yes
C15 . C16 . C17 . 121.9(7) yes
C15 . C16 . H161 . 119.0 no
C17 . C16 . H161 . 119.1 no
C16 . C17 . C18 . 117.9(6) yes
C16 . C17 . H171 . 121.1 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 120.8(6) yes
C17 . C18 . H181 . 119.6 no
C19 . C18 . H181 . 119.6 no
O4 . C19 . C18 . 118.2(6) yes
O4 . C19 . C20 . 118.7(7) yes
C18 . C19 . C20 . 123.1(6) yes
C19 . C20 . C15 . 115.7(7) yes
C19 . C20 . O2 . 121.5(7) yes
C15 . C20 . O2 . 122.3(7) yes
O3 . C21 . C22 . 106.5(6) yes
O3 . C21 . H211 . 110.2 no
C22 . C21 . H211 . 110.2 no
O3 . C21 . H212 . 110.2 no
C22 . C21 . H212 . 110.2 no
H211 . C21 . H212 . 109.5 no
C21 . C22 . H221 . 109.4 no
C21 . C22 . H222 . 109.5 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.5 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
O4 . C23 . C24 . 110.1(7) yes
O4 . C23 . H231 . 109.3 no
C24 . C23 . H231 . 109.4 no
O4 . C23 . H232 . 109.4 no
C24 . C23 . H232 . 109.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.5 no
C23 . C24 . H242 . 109.4 no
H241 . C24 . H242 . 109.5 no
C23 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
O51 . C51 . C52 . 119.6(8) yes
O51 . C51 . C56 . 123.9(7) yes
C52 . C51 . C56 . 116.3(8) yes
C51 . C52 . O53 . 120.8(8) yes
C51 . C52 . C53 . 122.4(8) yes
O53 . C52 . C53 . 116.7(6) yes
C52 . C53 . C54 . 120.4(6) yes
C52 . C53 . H531 . 119.8 no
C54 . C53 . H531 . 119.8 no
C53 . C54 . C55 . 119.2(7) yes
C53 . C54 . H541 . 120.5 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 121.0(8) yes
C54 . C55 . H551 . 119.5 no
C56 . C55 . H551 . 119.5 no
C51 . C56 . C55 . 120.5(7) yes
C51 . C56 . C57 . 120.1(8) yes
C55 . C56 . C57 . 118.9(7) yes
C56 . C57 . N51 . 114.4(5) yes
C56 . C57 . H571 . 108.4 no
N51 . C57 . H571 . 108.4 no
C56 . C57 . H572 . 108.0 no
N51 . C57 . H572 . 108.0 no
H571 . C57 . H572 . 109.5 no
N51 . C58 . C59 . 113.8(5) yes
N51 . C58 . C63 . 108.5(5) yes
C59 . C58 . C63 . 111.3(5) yes
N51 . C58 . H581 . 107.6 no
C59 . C58 . H581 . 107.7 no
C63 . C58 . H581 . 107.7 no
C58 . C59 . C60 . 109.8(6) yes
C58 . C59 . H591 . 109.4 no
C60 . C59 . H591 . 109.4 no
C58 . C59 . H592 . 109.4 no
C60 . C59 . H592 . 109.4 no
H591 . C59 . H592 . 109.5 no
C59 . C60 . C61 . 112.1(6) yes
C59 . C60 . H601 . 108.8 no
C61 . C60 . H601 . 108.9 no
C59 . C60 . H602 . 108.8 no
C61 . C60 . H602 . 108.7 no
H601 . C60 . H602 . 109.5 no
C60 . C61 . C62 . 110.5(6) yes
C60 . C61 . H611 . 109.2 no
C62 . C61 . H611 . 109.3 no
C60 . C61 . H612 . 109.1 no
C62 . C61 . H612 . 109.2 no
H611 . C61 . H612 . 109.5 no
C61 . C62 . C63 . 110.0(6) yes
C61 . C62 . H621 . 109.3 no
C63 . C62 . H621 . 109.4 no
C61 . C62 . H622 . 109.3 no
C63 . C62 . H622 . 109.4 no
H621 . C62 . H622 . 109.5 no
C62 . C63 . N52 . 112.9(5) yes
C62 . C63 . C58 . 111.2(5) yes
N52 . C63 . C58 . 109.7(5) yes
C62 . C63 . H631 . 107.6 no
N52 . C63 . H631 . 107.6 no
C58 . C63 . H631 . 107.6 no
N52 . C64 . C65 . 119.3(6) yes
N52 . C64 . H641 . 107.0 no
C65 . C64 . H641 . 107.0 no
N52 . C64 . H642 . 106.9 no
C65 . C64 . H642 . 106.9 no
H641 . C64 . H642 . 109.5 no
C64 . C65 . C66 . 118.9(8) yes
C64 . C65 . C70 . 120.6(8) yes
C66 . C65 . C70 . 120.2(8) yes
C65 . C66 . C67 . 121.1(8) yes
C65 . C66 . H661 . 119.5 no
C67 . C66 . H661 . 119.4 no
C66 . C67 . C68 . 120.2(6) yes
C66 . C67 . H671 . 119.9 no
C68 . C67 . H671 . 119.9 no
C67 . C68 . C69 . 119.9(6) yes
C67 . C68 . H681 . 120.0 no
C69 . C68 . H681 . 120.0 no
C68 . C69 . O54 . 117.5(6) yes
C68 . C69 . C70 . 121.2(6) yes
O54 . C69 . C70 . 121.3(7) yes
C65 . C70 . C69 . 117.3(8) yes
C65 . C70 . O52 . 124.5(8) yes
C69 . C70 . O52 . 118.3(7) yes
O53 . C71 . C72 . 108.3(6) yes
O53 . C71 . H711 . 109.8 no
C72 . C71 . H711 . 109.8 no
O53 . C71 . H712 . 109.7 no
C72 . C71 . H712 . 109.7 no
H711 . C71 . H712 . 109.5 no
C71 . C72 . H721 . 109.5 no
C71 . C72 . H722 . 109.4 no
H721 . C72 . H722 . 109.5 no
C71 . C72 . H723 . 109.5 no
H721 . C72 . H723 . 109.5 no
H722 . C72 . H723 . 109.5 no
O54 . C73 . C74 . 106.5(6) yes
O54 . C73 . H731 . 110.0 no
C74 . C73 . H731 . 110.0 no
O54 . C73 . H732 . 110.3 no
C74 . C73 . H732 . 110.5 no
H731 . C73 . H732 . 109.5 no
C73 . C74 . H741 . 109.4 no
C73 . C74 . H742 . 109.7 no
H741 . C74 . H742 . 109.5 no
C73 . C74 . H743 . 109.3 no
H741 . C74 . H743 . 109.5 no
H742 . C74 . H743 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.006(6) yes
Cu1 . N2 . 2.014(5) yes
Cu1 . O1 . 1.913(5) yes
Cu1 . O2 . 1.915(5) yes
Cu2 . N51 . 1.995(6) yes
Cu2 . N52 . 2.002(5) yes
Cu2 . O51 . 1.909(5) yes
Cu2 . O52 . 1.909(5) yes
N1 . C7 . 1.473(7) yes
N1 . C8 . 1.494(8) yes
N1 . H1 . 0.898 no
N2 . C13 . 1.475(8) yes
N2 . C14 . 1.454(8) yes
N2 . H2 . 0.880 no
N51 . C57 . 1.491(8) yes
N51 . C58 . 1.496(8) yes
N51 . H3 . 0.880 no
N52 . C63 . 1.501(9) yes
N52 . C64 . 1.436(9) yes
N52 . H4 . 0.880 no
O1 . C1 . 1.330(10) yes
O2 . C20 . 1.310(9) yes
O3 . C2 . 1.406(9) yes
O3 . C21 . 1.409(9) yes
O4 . C19 . 1.382(9) yes
O4 . C23 . 1.354(9) yes
O51 . C51 . 1.318(10) yes
O52 . C70 . 1.337(10) yes
O53 . C52 . 1.38(1) yes
O53 . C71 . 1.465(9) yes
O54 . C69 . 1.391(8) yes
O54 . C73 . 1.451(7) yes
C1 . C2 . 1.437(10) yes
C1 . C6 . 1.416(11) yes
C2 . C3 . 1.372(11) yes
C3 . C4 . 1.406(9) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.382(9) yes
C4 . H41 . 0.960 no
C5 . C6 . 1.377(12) yes
C5 . H51 . 0.960 no
C6 . C7 . 1.502(9) yes
C7 . H71 . 0.960 no
C7 . H72 . 0.960 no
C8 . C9 . 1.537(9) yes
C8 . C13 . 1.497(9) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.541(9) yes
C9 . H91 . 0.960 no
C9 . H92 . 0.960 no
C10 . C11 . 1.540(11) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.960 no
C11 . C12 . 1.517(10) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.960 no
C12 . C13 . 1.536(8) yes
C12 . H121 . 0.960 no
C12 . H122 . 0.960 no
C13 . H131 . 0.960 no
C14 . C15 . 1.487(10) yes
C14 . H141 . 0.960 no
C14 . H142 . 0.960 no
C15 . C16 . 1.381(11) yes
C15 . C20 . 1.417(11) yes
C16 . C17 . 1.395(10) yes
C16 . H161 . 0.960 no
C17 . C18 . 1.399(8) yes
C17 . H171 . 0.960 no
C18 . C19 . 1.340(9) yes
C18 . H181 . 0.960 no
C19 . C20 . 1.430(10) yes
C21 . C22 . 1.509(10) yes
C21 . H211 . 0.960 no
C21 . H212 . 0.960 no
C22 . H221 . 0.960 no
C22 . H222 . 0.960 no
C22 . H223 . 0.960 no
C23 . C24 . 1.494(11) yes
C23 . H231 . 0.960 no
C23 . H232 . 0.960 no
C24 . H241 . 0.960 no
C24 . H242 . 0.960 no
C24 . H243 . 0.960 no
C51 . C52 . 1.428(10) yes
C51 . C56 . 1.410(12) yes
C52 . C53 . 1.370(11) yes
C53 . C54 . 1.391(10) yes
C53 . H531 . 0.960 no
C54 . C55 . 1.384(10) yes
C54 . H541 . 0.960 no
C55 . C56 . 1.409(12) yes
C55 . H551 . 0.960 no
C56 . C57 . 1.511(9) yes
C57 . H571 . 0.960 no
C57 . H572 . 0.960 no
C58 . C59 . 1.523(10) yes
C58 . C63 . 1.495(10) yes
C58 . H581 . 0.960 no
C59 . C60 . 1.539(9) yes
C59 . H591 . 0.960 no
C59 . H592 . 0.960 no
C60 . C61 . 1.488(12) yes
C60 . H601 . 0.960 no
C60 . H602 . 0.960 no
C61 . C62 . 1.537(11) yes
C61 . H611 . 0.960 no
C61 . H612 . 0.960 no
C62 . C63 . 1.532(9) yes
C62 . H621 . 0.960 no
C62 . H622 . 0.960 no
C63 . H631 . 0.960 no
C64 . C65 . 1.505(11) yes
C64 . H641 . 0.960 no
C64 . H642 . 0.960 no
C65 . C66 . 1.390(13) yes
C65 . C70 . 1.415(12) yes
C66 . C67 . 1.368(11) yes
C66 . H661 . 0.960 no
C67 . C68 . 1.376(8) yes
C67 . H671 . 0.960 no
C68 . C69 . 1.393(9) yes
C68 . H681 . 0.960 no
C69 . C70 . 1.406(11) yes
C71 . C72 . 1.482(11) yes
C71 . H711 . 0.960 no
C71 . H712 . 0.960 no
C72 . H721 . 0.960 no
C72 . H722 . 0.960 no
C72 . H723 . 0.960 no
C73 . C74 . 1.508(11) yes
C73 . H731 . 0.960 no
C73 . H732 . 0.960 no
C74 . H741 . 0.960 no
C74 . H742 . 0.960 no
C74 . H743 . 0.960 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N51 . H3 . O1 . 161 0.88 2.11 2.956(2) yes
N52 . H4 . O2 1_655 160 0.88 2.06 2.904(2) yes
