#------------------------------------------------------------------------------
#$Date: 2019-09-18 20:12:17 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/05/7200545.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_7200545
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Hierarchical multicomponent assembly utilizing sequential metal--ligand
 and hydrogen-bonding interactions
;
_journal_coden_ASTM              CRECF4
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              657
_journal_page_last               662
_journal_paper_doi               10.1039/b817706f
_journal_volume                  11
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H28 Cu N2 O4, H2 O'
_chemical_formula_sum            'C24 H30 Cu N2 O5'
_chemical_formula_weight         490.06
_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             08-09-23
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                97.313(2)
_cell_angle_beta                 109.121(2)
_cell_angle_gamma                107.198(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8855(4)
_cell_length_b                   10.8153(4)
_cell_length_c                   13.0636(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    123
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1097.61(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.976
_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  0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39940
_diffrn_reflns_theta_full        30.428
_diffrn_reflns_theta_max         34.974
_diffrn_reflns_theta_min         1.703
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack (1983), 8869 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0829
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         11280
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.022230
_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:
0.431 0.201 0.244
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0561
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0317
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                11280
_reflns_number_total             18296
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.3303(2)
_oxford_structure_analysis_title 'gq26_123k_0m in P1'
_cod_data_source_file            B817706F.txt
_cod_data_source_block           gq26_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 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C24 H30 Cu1 N2 O5'
_cod_database_code               7200545
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 0.06558(9) 0.49361(7) 0.30181(7) 0.0129 1.0000 Uani . . . . . .
N1 N -0.0723(4) 0.4691(3) 0.1460(3) 0.0140 1.0000 Uani . . . . . .
N2 N 0.0916(4) 0.3271(3) 0.2479(3) 0.0157 1.0000 Uani . . . . . .
C1 C -0.0526(5) 0.7147(4) 0.2823(4) 0.0135 1.0000 Uani . . . . . .
C2 C -0.0408(5) 0.8445(5) 0.3307(4) 0.0171 1.0000 Uani . . . . . .
C3 C -0.1397(6) 0.9096(4) 0.2692(4) 0.0167 1.0000 Uani . . . . . .
C4 C -0.2605(6) 0.8422(5) 0.1604(4) 0.0211 1.0000 Uani . . . . . .
C5 C -0.2741(5) 0.7162(4) 0.1130(4) 0.0171 1.0000 Uani . . . . . .
C6 C -0.1674(6) 0.6525(5) 0.1712(4) 0.0167 1.0000 Uani . . . . . .
C7 C -0.1680(5) 0.5342(4) 0.1081(4) 0.0147 1.0000 Uani . . . . . .
C8 C -0.0543(3) 0.3656(2) 0.07030(19) 0.0162 1.0000 Uani . . . . . .
C9 C -0.1936(7) 0.3061(5) -0.0459(5) 0.0231 1.0000 Uani . . . . . .
C10 C -0.1526(5) 0.2028(3) -0.1119(2) 0.0299 1.0000 Uani . . . . . .
C11 C -0.1252(4) 0.0959(3) -0.0503(2) 0.0286 1.0000 Uani . . . . . .
C12 C 0.0118(6) 0.1548(5) 0.0677(4) 0.0236 1.0000 Uani . . . . . .
C13 C -0.0319(3) 0.2576(2) 0.13260(19) 0.0166 1.0000 Uani . . . . . .
C14 C 0.2061(6) 0.2821(4) 0.3038(4) 0.0196 1.0000 Uani . . . . . .
C15 C 0.3147(6) 0.3358(5) 0.4176(5) 0.0187 1.0000 Uani . U . . . .
C16 C 0.4320(6) 0.2716(5) 0.4654(5) 0.0245 1.0000 Uani . U . . . .
C17 C 0.5337(6) 0.3107(5) 0.5744(5) 0.0233 1.0000 Uani . U . . . .
C18 C 0.5250(6) 0.4172(5) 0.6450(5) 0.0245 1.0000 Uani . U . . . .
C19 C 0.4163(6) 0.4835(5) 0.6034(5) 0.0182 1.0000 Uani . . . . . .
C20 C 0.3057(6) 0.4453(5) 0.4859(4) 0.0170 1.0000 Uani . . . . . .
C21 C 0.0845(6) 1.0271(4) 0.4966(4) 0.0177 1.0000 Uani . U . . . .
C22 C 0.2000(7) 1.0510(5) 0.6176(5) 0.0269 1.0000 Uani . U . . . .
C23 C 0.5093(6) 0.6362(5) 0.7800(4) 0.0256 1.0000 Uani . . . . . .
C24 C 0.4724(7) 0.7534(5) 0.8262(5) 0.0275 1.0000 Uani . . . . . .
O1 O 0.0474(4) 0.6621(3) 0.3466(3) 0.0145 1.0000 Uani . . . . . .
O2 O 0.2093(4) 0.5129(3) 0.4532(3) 0.0190 1.0000 Uani . . . . . .
O3 O 0.0711(4) 0.8975(3) 0.4401(3) 0.0194 1.0000 Uani . . . . . .
O4 O 0.4002(4) 0.5874(4) 0.6626(3) 0.0195 1.0000 Uani . U . . . .
O51 O 0.4092(5) 0.3870(4) -0.0668(3) 0.0305 1.0000 Uani . . . . . .
Cu2 Cu 0.45049(9) 0.58872(7) 0.21889(7) 0.0136 1.0000 Uani . . . . . .
N3 N 0.6186(4) 0.6295(3) 0.3698(3) 0.0155 1.0000 Uani . . . . . .
N4 N 0.3938(4) 0.7343(3) 0.2797(3) 0.0162 1.0000 Uani . . . . . .
C31 C 0.5641(5) 0.3678(4) 0.2342(3) 0.0137 1.0000 Uani . . . . . .
C32 C 0.5502(5) 0.2339(4) 0.1884(4) 0.0132 1.0000 Uani . . . . . .
C33 C 0.6432(6) 0.1701(5) 0.2479(4) 0.0205 1.0000 Uani . . . . . .
C34 C 0.7662(6) 0.2333(5) 0.3565(4) 0.0224 1.0000 Uani . . . . . .
C35 C 0.7884(6) 0.3610(5) 0.4041(4) 0.0221 1.0000 Uani . . . . . .
C36 C 0.6866(5) 0.4286(4) 0.3459(4) 0.0134 1.0000 Uani . . . . . .
C37 C 0.7071(5) 0.5573(4) 0.4067(4) 0.0155 1.0000 Uani . . . . . .
C38 C 0.6433(3) 0.7594(2) 0.43826(18) 0.0156 1.0000 Uani . . . . . .
C39 C 0.7260(6) 0.7804(5) 0.5650(4) 0.0212 1.0000 Uani . . . . . .
C40 C 0.7364(4) 0.9168(3) 0.6244(2) 0.0254 1.0000 Uani . . . . . .
C41 C 0.5642(4) 0.9340(3) 0.5856(2) 0.0254 1.0000 Uani . . . . . .
C42 C 0.4848(6) 0.9119(4) 0.4591(4) 0.0208 1.0000 Uani . . . . . .
C43 C 0.4700(3) 0.7745(2) 0.40301(18) 0.0161 1.0000 Uani . . . . . .
C44 C 0.2948(6) 0.7868(4) 0.2235(4) 0.0176 1.0000 Uani . . . . . .
C45 C 0.2025(5) 0.7463(4) 0.1018(4) 0.0158 1.0000 Uani . U . . . .
C46 C 0.0911(6) 0.8113(5) 0.0562(4) 0.0209 1.0000 Uani . U . . . .
C47 C -0.0036(6) 0.7753(5) -0.0585(5) 0.0280 1.0000 Uani . U . . . .
C48 C 0.0082(6) 0.6738(5) -0.1289(5) 0.0242 1.0000 Uani . U . . . .
C49 C 0.1162(6) 0.6087(5) -0.0835(4) 0.0184 1.0000 Uani . . . . . .
C50 C 0.2150(5) 0.6419(4) 0.0323(4) 0.0157 1.0000 Uani . . . . . .
C51 C 0.4232(6) 0.0608(4) 0.0200(4) 0.0200 1.0000 Uani . . . . . .
C52 C 0.3128(6) 0.0390(5) -0.1001(4) 0.0279 1.0000 Uani . . . . . .
C53 C 0.0285(6) 0.4573(5) -0.2614(5) 0.0244 1.0000 Uani . . . . . .
C54 C 0.0671(7) 0.3407(6) -0.3074(5) 0.0272 1.0000 Uani . . . . . .
O5 O 0.4674(4) 0.4208(3) 0.1738(3) 0.0178 1.0000 Uani . . . . . .
O6 O 0.3121(4) 0.5726(3) 0.0691(3) 0.0161 1.0000 Uani . . . . . .
O7 O 0.4360(4) 0.1846(3) 0.0798(3) 0.0213 1.0000 Uani . . . . . .
O8 O 0.1372(4) 0.5058(4) -0.1458(3) 0.0218 1.0000 Uani . . . . . .
O52 O 0.1274(5) 0.7068(4) 0.5897(3) 0.0281 1.0000 Uani . . . . . .
H1 H 0.3594 0.4391 -0.0624 0.0407 1.0000 Uiso . . . . . .
H2 H 0.4330 0.3614 -0.0092 0.0407 1.0000 Uiso . . . . . .
H3 H 0.0877 0.7227 0.5288 0.0357 1.0000 Uiso . . . . . .
H4 H 0.1678 0.6488 0.5826 0.0357 1.0000 Uiso . . . . . .
H31 H -0.1253 0.9993 0.3013 0.0216 1.0000 Uiso . . . . . .
H41 H -0.3335 0.8843 0.1193 0.0256 1.0000 Uiso . . . . . .
H51 H -0.3576 0.6704 0.0389 0.0234 1.0000 Uiso . . . . . .
H71 H -0.2462 0.5015 0.0313 0.0184 1.0000 Uiso . . . . . .
H81 H 0.0506 0.4058 0.0608 0.0196 1.0000 Uiso . . . . . .
H91 H -0.2009 0.3759 -0.0839 0.0270 1.0000 Uiso . . . . . .
H92 H -0.3010 0.2640 -0.0402 0.0270 1.0000 Uiso . . . . . .
H101 H -0.2456 0.1610 -0.1832 0.0360 1.0000 Uiso . . . . . .
H102 H -0.0505 0.2473 -0.1231 0.0360 1.0000 Uiso . . . . . .
H111 H -0.2308 0.0459 -0.0458 0.0319 1.0000 Uiso . . . . . .
H112 H -0.0911 0.0373 -0.0919 0.0319 1.0000 Uiso . . . . . .
H121 H 0.1201 0.1974 0.0635 0.0291 1.0000 Uiso . . . . . .
H122 H 0.0170 0.0847 0.1052 0.0291 1.0000 Uiso . . . . . .
H131 H -0.1395 0.2117 0.1366 0.0197 1.0000 Uiso . . . . . .
H141 H 0.2166 0.2060 0.2643 0.0258 1.0000 Uiso . . . . . .
H161 H 0.4375 0.1987 0.4187 0.0310 1.0000 Uiso . . . . . .
H171 H 0.6123 0.2674 0.6047 0.0333 1.0000 Uiso . . . . . .
H181 H 0.5963 0.4437 0.7230 0.0287 1.0000 Uiso . . . . . .
H211 H -0.0260 1.0270 0.4910 0.0220 1.0000 Uiso . . . . . .
H212 H 0.1340 1.0952 0.4643 0.0220 1.0000 Uiso . . . . . .
H221 H 0.2136 1.1362 0.6590 0.0297 1.0000 Uiso . . . . . .
H222 H 0.1497 0.9819 0.6486 0.0297 1.0000 Uiso . . . . . .
H223 H 0.3097 1.0501 0.6219 0.0297 1.0000 Uiso . . . . . .
H231 H 0.6270 0.6639 0.7888 0.0264 1.0000 Uiso . . . . . .
H232 H 0.4858 0.5676 0.8185 0.0264 1.0000 Uiso . . . . . .
H241 H 0.5435 0.7892 0.9043 0.0302 1.0000 Uiso . . . . . .
H242 H 0.4960 0.8214 0.7867 0.0302 1.0000 Uiso . . . . . .
H243 H 0.3548 0.7252 0.8165 0.0302 1.0000 Uiso . . . . . .
H331 H 0.6248 0.0793 0.2156 0.0262 1.0000 Uiso . . . . . .
H341 H 0.8340 0.1878 0.3970 0.0300 1.0000 Uiso . . . . . .
H351 H 0.8736 0.4054 0.4778 0.0245 1.0000 Uiso . . . . . .
H371 H 0.7941 0.5930 0.4807 0.0169 1.0000 Uiso . . . . . .
H381 H 0.7165 0.8280 0.4179 0.0184 1.0000 Uiso . . . . . .
H391 H 0.8386 0.7776 0.5848 0.0242 1.0000 Uiso . . . . . .
H392 H 0.6580 0.7111 0.5876 0.0242 1.0000 Uiso . . . . . .
H401 H 0.7759 0.9241 0.7035 0.0296 1.0000 Uiso . . . . . .
H402 H 0.8163 0.9862 0.6091 0.0296 1.0000 Uiso . . . . . .
H411 H 0.5793 1.0229 0.6203 0.0298 1.0000 Uiso . . . . . .
H412 H 0.4880 0.8705 0.6080 0.0298 1.0000 Uiso . . . . . .
H421 H 0.5554 0.9791 0.4361 0.0261 1.0000 Uiso . . . . . .
H422 H 0.3731 0.9173 0.4377 0.0261 1.0000 Uiso . . . . . .
H431 H 0.4001 0.7104 0.4287 0.0196 1.0000 Uiso . . . . . .
H441 H 0.2785 0.8589 0.2641 0.0229 1.0000 Uiso . . . . . .
H461 H 0.0803 0.8805 0.1043 0.0284 1.0000 Uiso . . . . . .
H471 H -0.0779 0.8215 -0.0892 0.0311 1.0000 Uiso . . . . . .
H481 H -0.0575 0.6497 -0.2081 0.0296 1.0000 Uiso . . . . . .
H511 H 0.5348 0.0634 0.0257 0.0229 1.0000 Uiso . . . . . .
H512 H 0.3741 -0.0102 0.0497 0.0229 1.0000 Uiso . . . . . .
H521 H 0.3023 -0.0443 -0.1429 0.0295 1.0000 Uiso . . . . . .
H522 H 0.3625 0.1106 -0.1292 0.0295 1.0000 Uiso . . . . . .
H523 H 0.2018 0.0371 -0.1051 0.0295 1.0000 Uiso . . . . . .
H531 H 0.0516 0.5264 -0.2999 0.0286 1.0000 Uiso . . . . . .
H532 H -0.0890 0.4292 -0.2704 0.0286 1.0000 Uiso . . . . . .
H541 H -0.0035 0.3058 -0.3857 0.0311 1.0000 Uiso . . . . . .
H542 H 0.1854 0.3697 -0.2981 0.0311 1.0000 Uiso . . . . . .
H543 H 0.0448 0.2724 -0.2685 0.0311 1.0000 Uiso . . . . . .
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 . 84.32(15) yes
N1 . Cu1 . O1 . 93.25(14) yes
N2 . Cu1 . O1 . 175.52(13) yes
N1 . Cu1 . O2 . 176.79(15) yes
N2 . Cu1 . O2 . 92.91(15) yes
O1 . Cu1 . O2 . 89.41(15) yes
Cu1 . N1 . C7 . 125.9(3) yes
Cu1 . N1 . C8 . 112.8(2) yes
C7 . N1 . C8 . 121.3(3) yes
Cu1 . N2 . C13 . 111.9(2) yes
Cu1 . N2 . C14 . 125.3(3) yes
C13 . N2 . C14 . 122.8(3) yes
C2 . C1 . C6 . 118.4(4) yes
C2 . C1 . O1 . 116.5(4) yes
C6 . C1 . O1 . 125.1(4) yes
C1 . C2 . C3 . 121.0(4) yes
C1 . C2 . O3 . 115.1(4) yes
C3 . C2 . O3 . 123.9(4) yes
C2 . C3 . C4 . 119.4(4) yes
C2 . C3 . H31 . 120.2 no
C4 . C3 . H31 . 120.4 no
C3 . C4 . C5 . 120.0(4) yes
C3 . C4 . H41 . 119.8 no
C5 . C4 . H41 . 120.2 no
C4 . C5 . C6 . 121.3(4) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.2 no
C5 . C6 . C1 . 119.7(4) yes
C5 . C6 . C7 . 116.9(4) yes
C1 . C6 . C7 . 122.9(4) yes
C6 . C7 . N1 . 125.0(4) yes
C6 . C7 . H71 . 117.3 no
N1 . C7 . H71 . 117.7 no
N1 . C8 . C9 . 117.2(3) yes
N1 . C8 . C13 . 106.6(2) yes
C9 . C8 . C13 . 111.5(2) yes
N1 . C8 . H81 . 107.1 no
C9 . C8 . H81 . 106.9 no
C13 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 109.8(4) yes
C8 . C9 . H91 . 109.4 no
C10 . C9 . H91 . 109.4 no
C8 . C9 . H92 . 109.5 no
C10 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.3 no
C9 . C10 . C11 . 111.5(3) yes
C9 . C10 . H101 . 109.1 no
C11 . C10 . H101 . 109.0 no
C9 . C10 . H102 . 108.8 no
C11 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 109.4 no
C10 . C11 . C12 . 112.5(3) yes
C10 . C11 . H111 . 108.8 no
C12 . C11 . H111 . 108.8 no
C10 . C11 . H112 . 108.6 no
C12 . C11 . H112 . 108.7 no
H111 . C11 . H112 . 109.4 no
C11 . C12 . C13 . 109.7(3) yes
C11 . C12 . H121 . 109.3 no
C13 . C12 . H121 . 109.5 no
C11 . C12 . H122 . 109.3 no
C13 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.6 no
C8 . C13 . C12 . 110.7(2) yes
C8 . C13 . N2 . 106.90(19) yes
C12 . C13 . N2 . 116.4(3) yes
C8 . C13 . H131 . 107.5 no
C12 . C13 . H131 . 107.5 no
N2 . C13 . H131 . 107.5 no
N2 . C14 . C15 . 125.2(4) yes
N2 . C14 . H141 . 117.2 no
C15 . C14 . H141 . 117.5 no
C14 . C15 . C16 . 117.3(5) yes
C14 . C15 . C20 . 122.4(5) yes
C16 . C15 . C20 . 120.2(5) yes
C15 . C16 . C17 . 121.7(5) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 118.8 no
C16 . C17 . C18 . 119.4(5) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 120.0 no
C17 . C18 . C19 . 121.3(5) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.5 no
C18 . C19 . C20 . 120.9(5) yes
C18 . C19 . O4 . 126.1(5) yes
C20 . C19 . O4 . 113.0(4) yes
C19 . C20 . C15 . 116.4(5) yes
C19 . C20 . O2 . 117.3(4) yes
C15 . C20 . O2 . 126.3(5) yes
C22 . C21 . O3 . 105.8(4) yes
C22 . C21 . H211 . 110.7 no
O3 . C21 . H211 . 110.5 no
C22 . C21 . H212 . 110.2 no
O3 . C21 . H212 . 110.1 no
H211 . C21 . H212 . 109.4 no
C21 . C22 . H221 . 109.2 no
C21 . C22 . H222 . 109.4 no
H221 . C22 . H222 . 109.5 no
C21 . C22 . H223 . 109.7 no
H221 . C22 . H223 . 109.5 no
H222 . C22 . H223 . 109.5 no
C24 . C23 . O4 . 107.4(4) yes
C24 . C23 . H231 . 110.0 no
O4 . C23 . H231 . 109.8 no
C24 . C23 . H232 . 110.0 no
O4 . C23 . H232 . 110.2 no
H231 . C23 . H232 . 109.5 no
C23 . C24 . H241 . 109.9 no
C23 . C24 . H242 . 109.2 no
H241 . C24 . H242 . 109.2 no
C23 . C24 . H243 . 109.4 no
H241 . C24 . H243 . 109.7 no
H242 . C24 . H243 . 109.5 no
C1 . O1 . Cu1 . 125.6(3) yes
C20 . O2 . Cu1 . 126.0(3) yes
C21 . O3 . C2 . 118.2(4) yes
C23 . O4 . C19 . 117.3(4) yes
H1 . O51 . H2 . 109.6 no
N3 . Cu2 . N4 . 84.30(16) yes
N3 . Cu2 . O5 . 94.27(15) yes
N4 . Cu2 . O5 . 165.55(13) yes
N3 . Cu2 . O6 . 170.85(13) yes
N4 . Cu2 . O6 . 94.00(14) yes
O5 . Cu2 . O6 . 89.59(15) yes
Cu2 . N3 . C37 . 125.2(3) yes
Cu2 . N3 . C38 . 112.0(2) yes
C37 . N3 . C38 . 122.6(3) yes
Cu2 . N4 . C43 . 112.5(2) yes
Cu2 . N4 . C44 . 125.8(3) yes
C43 . N4 . C44 . 121.6(3) yes
C32 . C31 . C36 . 115.2(4) yes
C32 . C31 . O5 . 119.0(4) yes
C36 . C31 . O5 . 125.9(4) yes
C31 . C32 . C33 . 122.4(4) yes
C31 . C32 . O7 . 111.7(4) yes
C33 . C32 . O7 . 125.9(4) yes
C32 . C33 . C34 . 121.4(4) yes
C32 . C33 . H331 . 119.4 no
C34 . C33 . H331 . 119.1 no
C33 . C34 . C35 . 119.2(5) yes
C33 . C34 . H341 . 120.6 no
C35 . C34 . H341 . 120.2 no
C34 . C35 . C36 . 120.8(5) yes
C34 . C35 . H351 . 119.6 no
C36 . C35 . H351 . 119.5 no
C31 . C36 . C35 . 120.9(4) yes
C31 . C36 . C37 . 122.2(4) yes
C35 . C36 . C37 . 116.9(4) yes
C36 . C37 . N3 . 125.5(4) yes
C36 . C37 . H371 . 117.5 no
N3 . C37 . H371 . 117.0 no
N3 . C38 . C39 . 115.8(3) yes
N3 . C38 . C43 . 107.0(2) yes
C39 . C38 . C43 . 111.8(2) yes
N3 . C38 . H381 . 107.2 no
C39 . C38 . H381 . 107.2 no
C43 . C38 . H381 . 107.5 no
C38 . C39 . C40 . 109.6(4) yes
C38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 109.6 no
C38 . C39 . H392 . 109.2 no
C40 . C39 . H392 . 109.3 no
H391 . C39 . H392 . 109.6 no
C39 . C40 . C41 . 112.1(3) yes
C39 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 108.9 no
C39 . C40 . H402 . 108.8 no
C41 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 109.5 no
C40 . C41 . C42 . 112.4(3) yes
C40 . C41 . H411 . 108.8 no
C42 . C41 . H411 . 108.8 no
C40 . C41 . H412 . 108.7 no
C42 . C41 . H412 . 108.6 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . C43 . 109.3(3) yes
C41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 109.6 no
C41 . C42 . H422 . 109.6 no
C43 . C42 . H422 . 109.4 no
H421 . C42 . H422 . 109.3 no
C38 . C43 . C42 . 111.2(2) yes
C38 . C43 . N4 . 106.64(19) yes
C42 . C43 . N4 . 117.2(3) yes
C38 . C43 . H431 . 107.2 no
C42 . C43 . H431 . 107.1 no
N4 . C43 . H431 . 107.0 no
N4 . C44 . C45 . 125.6(4) yes
N4 . C44 . H441 . 117.4 no
C45 . C44 . H441 . 117.0 no
C44 . C45 . C46 . 116.9(4) yes
C44 . C45 . C50 . 122.8(4) yes
C46 . C45 . C50 . 120.2(5) yes
C45 . C46 . C47 . 119.8(5) yes
C45 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 120.4 no
C46 . C47 . C48 . 121.0(5) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 119.7 no
C47 . C48 . C49 . 119.0(5) yes
C47 . C48 . H481 . 120.6 no
C49 . C48 . H481 . 120.4 no
C48 . C49 . C50 . 121.9(5) yes
C48 . C49 . O8 . 123.8(5) yes
C50 . C49 . O8 . 114.3(4) yes
C49 . C50 . C45 . 118.0(4) yes
C49 . C50 . O6 . 118.0(4) yes
C45 . C50 . O6 . 124.0(5) yes
C52 . C51 . O7 . 108.0(4) yes
C52 . C51 . H511 . 109.4 no
O7 . C51 . H511 . 109.6 no
C52 . C51 . H512 . 110.2 no
O7 . C51 . H512 . 110.1 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . H521 . 109.8 no
C51 . C52 . H522 . 109.7 no
H521 . C52 . H522 . 109.4 no
C51 . C52 . H523 . 109.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.4 no
C54 . C53 . O8 . 107.0(4) yes
C54 . C53 . H531 . 110.0 no
O8 . C53 . H531 . 109.9 no
C54 . C53 . H532 . 110.1 no
O8 . C53 . H532 . 110.3 no
H531 . C53 . H532 . 109.4 no
C53 . C54 . H541 . 109.3 no
C53 . C54 . H542 . 109.7 no
H541 . C54 . H542 . 109.1 no
C53 . C54 . H543 . 109.8 no
H541 . C54 . H543 . 109.6 no
H542 . C54 . H543 . 109.4 no
C31 . O5 . Cu2 . 126.7(3) yes
C50 . O6 . Cu2 . 127.8(3) yes
C51 . O7 . C32 . 118.0(4) yes
C53 . O8 . C49 . 117.4(4) yes
H3 . O52 . H4 . 109.4 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 . 1.937(4) yes
Cu1 . N2 . 1.956(3) yes
Cu1 . O1 . 1.912(3) yes
Cu1 . O2 . 1.915(4) yes
N1 . C7 . 1.277(5) yes
N1 . C8 . 1.478(4) yes
N2 . C13 . 1.476(4) yes
N2 . C14 . 1.305(6) yes
C1 . C2 . 1.423(6) yes
C1 . C6 . 1.405(7) yes
C1 . O1 . 1.323(5) yes
C2 . C3 . 1.401(6) yes
C2 . O3 . 1.372(6) yes
C3 . C4 . 1.407(7) yes
C3 . H31 . 0.960 no
C4 . C5 . 1.376(7) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.414(6) yes
C5 . H51 . 0.960 no
C6 . C7 . 1.430(7) yes
C7 . H71 . 0.961 no
C8 . C9 . 1.517(6) yes
C8 . C13 . 1.530(3) yes
C8 . H81 . 0.960 no
C9 . C10 . 1.525(6) yes
C9 . H91 . 0.961 no
C9 . H92 . 0.960 no
C10 . C11 . 1.523(4) yes
C10 . H101 . 0.960 no
C10 . H102 . 0.961 no
C11 . C12 . 1.525(6) yes
C11 . H111 . 0.960 no
C11 . H112 . 0.961 no
C12 . C13 . 1.528(5) yes
C12 . H121 . 0.959 no
C12 . H122 . 0.959 no
C13 . H131 . 0.960 no
C14 . C15 . 1.409(8) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.439(7) yes
C15 . C20 . 1.429(7) yes
C16 . C17 . 1.342(8) yes
C16 . H161 . 0.957 no
C17 . C18 . 1.418(8) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.381(7) yes
C18 . H181 . 0.958 no
C19 . C20 . 1.450(8) yes
C19 . O4 . 1.352(7) yes
C20 . O2 . 1.288(6) yes
C21 . C22 . 1.515(8) yes
C21 . O3 . 1.452(5) yes
C21 . H211 . 0.960 no
C21 . H212 . 0.961 no
C22 . H221 . 0.960 no
C22 . H222 . 0.959 no
C22 . H223 . 0.960 no
C23 . C24 . 1.503(8) yes
C23 . O4 . 1.445(7) yes
C23 . H231 . 0.961 no
C23 . H232 . 0.958 no
C24 . H241 . 0.960 no
C24 . H242 . 0.963 no
C24 . H243 . 0.957 no
O51 . H1 . 0.820 no
O51 . H2 . 0.819 no
Cu2 . N3 . 1.943(4) yes
Cu2 . N4 . 1.944(3) yes
Cu2 . O5 . 1.901(4) yes
Cu2 . O6 . 1.893(4) yes
N3 . C37 . 1.292(5) yes
N3 . C38 . 1.481(4) yes
N4 . C43 . 1.474(4) yes
N4 . C44 . 1.270(6) yes
C31 . C32 . 1.448(6) yes
C31 . C36 . 1.428(6) yes
C31 . O5 . 1.286(5) yes
C32 . C33 . 1.347(6) yes
C32 . O7 . 1.367(6) yes
C33 . C34 . 1.404(8) yes
C33 . H331 . 0.961 no
C34 . C35 . 1.369(7) yes
C34 . H341 . 0.959 no
C35 . C36 . 1.419(6) yes
C35 . H351 . 0.959 no
C36 . C37 . 1.441(6) yes
C37 . H371 . 0.960 no
C38 . C39 . 1.530(6) yes
C38 . C43 . 1.521(3) yes
C38 . H381 . 0.961 no
C39 . C40 . 1.539(6) yes
C39 . H391 . 0.959 no
C39 . H392 . 0.959 no
C40 . C41 . 1.522(4) yes
C40 . H401 . 0.960 no
C40 . H402 . 0.961 no
C41 . C42 . 1.523(6) yes
C41 . H411 . 0.960 no
C41 . H412 . 0.960 no
C42 . C43 . 1.518(5) yes
C42 . H421 . 0.961 no
C42 . H422 . 0.961 no
C43 . H431 . 0.959 no
C44 . C45 . 1.466(7) yes
C44 . H441 . 0.960 no
C45 . C46 . 1.400(6) yes
C45 . C50 . 1.411(7) yes
C46 . C47 . 1.391(8) yes
C46 . H461 . 0.962 no
C47 . C48 . 1.392(8) yes
C47 . H471 . 0.958 no
C48 . C49 . 1.379(6) yes
C48 . H481 . 0.962 no
C49 . C50 . 1.412(8) yes
C49 . O8 . 1.388(6) yes
C50 . O6 . 1.319(5) yes
C51 . C52 . 1.496(8) yes
C51 . O7 . 1.416(6) yes
C51 . H511 . 0.961 no
C51 . H512 . 0.959 no
C52 . H521 . 0.960 no
C52 . H522 . 0.960 no
C52 . H523 . 0.960 no
C53 . C54 . 1.506(8) yes
C53 . O8 . 1.425(7) yes
C53 . H531 . 0.962 no
C53 . H532 . 0.959 no
C54 . H541 . 0.961 no
C54 . H542 . 0.964 no
C54 . H543 . 0.957 no
O52 . H3 . 0.821 no
O52 . H4 . 0.820 no
