#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:07:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179776 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/72/7007229.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_7007229
loop_
_publ_author_name
'Farrell, David'
'Harding, Charles J.'
'McKee, Vickie'
'Nelson, Jane'
_publ_section_title
;
 Effect of methylation on the coordination of copper by small
 azacryptands; the role of geometrically constrained hydrogen bonding
 in stabilizing terminally coordinated oxygen species.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3204
_journal_page_last               3211
_journal_paper_doi               10.1039/b602003h
_journal_year                    2006
_chemical_formula_sum            'C24 H53 Cu N12 O10'
_chemical_formula_weight         733.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2153(7)
_cell_length_b                   14.4404(8)
_cell_length_c                   21.0213(12)
_cell_measurement_reflns_used    9252
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.93
_cell_measurement_theta_min      2.32
_cell_volume                     3359.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.891402
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         5926
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+7.1181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                5148
_reflns_number_total             5926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602003h.txt
_cod_data_source_block           2a_(dtf621b)
_cod_depositor_comments
;
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67592(6) 0.20231(4) 0.89242(3) 0.0256(2) Uani 0.6720(17) 1 d P A 1
O1 O 0.5291(4) 0.2542(3) 0.85548(18) 0.0270(8) Uani 0.6720(17) 1 d P A 1
Cu2 Cu 0.45211(14) 0.27824(9) 0.83881(6) 0.0274(5) Uani 0.3280(17) 1 d P A 2
O2 O 0.5938(7) 0.2272(5) 0.8738(4) 0.0248(15) Uani 0.3280(17) 1 d P A 2
N1 N 0.8281(3) 0.1427(2) 0.93693(14) 0.0340(7) Uani 1 1 d . . .
C1A C 0.8337(4) 0.1520(3) 1.00780(18) 0.0432(9) Uani 1 1 d . A .
H1A1 H 0.8612 0.2152 1.0213 0.052 Uiso 1 1 calc R . .
H1A2 H 0.8933 0.1074 1.0301 0.052 Uiso 1 1 calc R . .
C2A C 0.7122(3) 0.1343(3) 1.02744(17) 0.0402(9) Uani 1 1 d . . .
H2A1 H 0.6871 0.0699 1.0159 0.048 Uiso 1 1 calc R A .
H2A2 H 0.7198 0.1403 1.0748 0.048 Uiso 1 1 calc R . .
N3A N 0.6176(3) 0.1983(2) 0.99669(15) 0.0369(7) Uani 1 1 d . A .
C3A C 0.4980(4) 0.1615(3) 1.00704(18) 0.0424(9) Uani 1 1 d . . .
H3A1 H 0.5025 0.1480 1.0535 0.051 Uiso 1 1 calc R A .
H3A2 H 0.4841 0.1020 0.9837 0.051 Uiso 1 1 calc R . .
C4A C 0.3891(4) 0.2229(3) 0.9863(2) 0.0511(11) Uani 1 1 d . A .
H4A1 H 0.3210 0.1992 1.0062 0.061 Uiso 1 1 calc R . .
H4A2 H 0.4082 0.2860 1.0033 0.061 Uiso 1 1 calc R . .
N4A N 0.3495(3) 0.2292(2) 0.91582(15) 0.0391(7) Uani 1 1 d . . .
H4A H 0.3197 0.1709 0.9028 0.047 Uiso 1 1 calc R A 2
C5A C 0.2446(3) 0.2939(3) 0.9020(2) 0.0454(10) Uani 1 1 d . A .
H5A1 H 0.2689 0.3561 0.9193 0.055 Uiso 1 1 calc R . .
H5A2 H 0.1782 0.2715 0.9238 0.055 Uiso 1 1 calc R . .
C6A C 0.2007(3) 0.3007(3) 0.8307(2) 0.0472(10) Uani 1 1 d . . .
H6A1 H 0.1754 0.2386 0.8136 0.057 Uiso 1 1 calc R A .
H6A2 H 0.1295 0.3421 0.8228 0.057 Uiso 1 1 calc R . .
C7A C 0.6327(4) 0.2892(3) 1.0256(4) 0.085(2) Uani 1 1 d . . .
H7A1 H 0.5695 0.3306 1.0041 0.127 Uiso 1 1 calc R A .
H7A2 H 0.7122 0.3138 1.0209 0.127 Uiso 1 1 calc R . .
H7A3 H 0.6265 0.2848 1.0715 0.127 Uiso 1 1 calc R . .
N2 N 0.2962(3) 0.3370(2) 0.79654(15) 0.0381(7) Uani 1 1 d . A .
C1B C 0.9282(3) 0.1941(3) 0.9147(2) 0.0429(9) Uani 1 1 d . A .
H1B1 H 0.9385 0.1718 0.8714 0.052 Uiso 1 1 calc R . .
H1B2 H 1.0044 0.1823 0.9446 0.052 Uiso 1 1 calc R . .
C2B C 0.9026(3) 0.2967(3) 0.9118(2) 0.0407(9) Uani 1 1 d . . .
H2B1 H 0.8981 0.3200 0.9557 0.049 Uiso 1 1 calc R A .
H2B2 H 0.9693 0.3296 0.8957 0.049 Uiso 1 1 calc R . .
N3B N 0.7870(2) 0.31612(19) 0.86865(14) 0.0319(6) Uani 1 1 d . A .
H3B H 0.8012 0.3048 0.8270 0.038 Uiso 1 1 calc R B 1
C3B C 0.7591(3) 0.4176(2) 0.87148(19) 0.0352(8) Uani 1 1 d . . .
H3B1 H 0.8302 0.4529 0.8625 0.042 Uiso 1 1 calc R A .
H3B2 H 0.7472 0.4329 0.9159 0.042 Uiso 1 1 calc R . .
C4B C 0.6490(3) 0.4502(2) 0.82528(18) 0.0361(8) Uani 1 1 d . A .
H4B1 H 0.6585 0.5171 0.8171 0.043 Uiso 1 1 calc R . .
H4B2 H 0.6473 0.4176 0.7837 0.043 Uiso 1 1 calc R . .
N4B N 0.5315(3) 0.4362(2) 0.84681(14) 0.0357(7) Uani 1 1 d . . .
C5B C 0.4353(3) 0.4712(3) 0.79621(18) 0.0399(9) Uani 1 1 d . A .
H5B1 H 0.4524 0.4508 0.7536 0.048 Uiso 1 1 calc R . .
H5B2 H 0.4369 0.5397 0.7968 0.048 Uiso 1 1 calc R . .
C6B C 0.3093(3) 0.4385(3) 0.8039(2) 0.0436(9) Uani 1 1 d . . .
H6B1 H 0.2929 0.4567 0.8471 0.052 Uiso 1 1 calc R A .
H6B2 H 0.2489 0.4695 0.7713 0.052 Uiso 1 1 calc R . .
C8B C 0.5264(4) 0.4895(4) 0.9064(2) 0.0672(15) Uani 1 1 d . A .
H8B1 H 0.5890 0.4670 0.9409 0.101 Uiso 1 1 calc R . .
H8B2 H 0.4468 0.4817 0.9192 0.101 Uiso 1 1 calc R . .
H8B3 H 0.5401 0.5553 0.8985 0.101 Uiso 1 1 calc R . .
C1C C 0.8326(4) 0.0437(2) 0.9180(2) 0.0407(9) Uani 1 1 d . A .
H1C1 H 0.7917 0.0052 0.9470 0.049 Uiso 1 1 calc R . .
H1C2 H 0.9178 0.0233 0.9224 0.049 Uiso 1 1 calc R . .
C2C C 0.7710(3) 0.0309(2) 0.84904(19) 0.0399(9) Uani 1 1 d . . .
H2C1 H 0.8186 0.0629 0.8199 0.048 Uiso 1 1 calc R A .
H2C2 H 0.7692 -0.0359 0.8383 0.048 Uiso 1 1 calc R . .
N3C N 0.6452(3) 0.0678(2) 0.83805(14) 0.0360(7) Uani 1 1 d . A .
C3C C 0.6035(4) 0.0697(3) 0.76688(18) 0.0420(9) Uani 1 1 d . . .
H3C1 H 0.6146 0.0070 0.7498 0.050 Uiso 1 1 calc R A .
H3C2 H 0.6573 0.1120 0.7476 0.050 Uiso 1 1 calc R . .
C4C C 0.4743(4) 0.0992(3) 0.74337(19) 0.0445(10) Uani 1 1 d . A .
H4C1 H 0.4505 0.0754 0.6989 0.053 Uiso 1 1 calc R . .
H4C2 H 0.4221 0.0682 0.7707 0.053 Uiso 1 1 calc R . .
N4C N 0.4472(3) 0.2011(2) 0.74283(14) 0.0389(7) Uani 1 1 d . . .
C5C C 0.3151(4) 0.2130(3) 0.71849(19) 0.0481(10) Uani 1 1 d . A .
H5C1 H 0.2690 0.1692 0.7414 0.058 Uiso 1 1 calc R . .
H5C2 H 0.2987 0.1975 0.6720 0.058 Uiso 1 1 calc R . .
C6C C 0.2723(4) 0.3099(3) 0.72792(19) 0.0486(10) Uani 1 1 d . . .
H6C1 H 0.3140 0.3535 0.7025 0.058 Uiso 1 1 calc R A .
H6C2 H 0.1845 0.3139 0.7118 0.058 Uiso 1 1 calc R . .
C7C C 0.5656(4) 0.0055(3) 0.86903(19) 0.0456(10) Uani 1 1 d . . .
H7C1 H 0.5927 0.0049 0.9157 0.068 Uiso 1 1 calc R A .
H7C2 H 0.5696 -0.0574 0.8520 0.068 Uiso 1 1 calc R . .
H7C3 H 0.4822 0.0280 0.8598 0.068 Uiso 1 1 calc R . .
C8C C 0.5182(4) 0.2505(3) 0.6993(2) 0.0502(10) Uani 1 1 d . A .
H8C1 H 0.6047 0.2428 0.7153 0.075 Uiso 1 1 calc R . .
H8C2 H 0.4977 0.3165 0.6982 0.075 Uiso 1 1 calc R . .
H8C3 H 0.4991 0.2246 0.6558 0.075 Uiso 1 1 calc R . .
N10 N 0.8968(3) 0.2573(2) 0.72035(17) 0.0471(8) Uani 0.75 1 d PD C 1
O11 O 0.8330(5) 0.1957(4) 0.7381(3) 0.0724(15) Uani 0.75 1 d PD C 1
O12 O 0.8982(6) 0.3345(4) 0.7475(3) 0.0612(17) Uani 0.75 1 d PD C 1
O13 O 0.9505(3) 0.2489(3) 0.67444(17) 0.0724(10) Uani 0.75 1 d PD C 1
N10' N 0.8968(3) 0.2573(2) 0.72035(17) 0.0471(8) Uani 0.25 1 d PD D 2
O11' O 0.837(2) 0.3217(16) 0.7351(13) 0.105(10) Uani 0.25 1 d PD D 2
O12' O 0.917(2) 0.1877(11) 0.7594(8) 0.095(6) Uani 0.25 1 d PD D 2
O13' O 0.9505(3) 0.2489(3) 0.67444(17) 0.0724(10) Uani 0.25 1 d PD D 2
N20 N 0.8642(3) 0.4665(2) 1.06572(17) 0.0455(8) Uani 1 1 d . . .
O21 O 0.9297(3) 0.5221(2) 1.0994(2) 0.0805(11) Uani 1 1 d . . .
O22 O 0.8965(3) 0.3828(2) 1.06788(16) 0.0650(9) Uani 1 1 d . . .
O23 O 0.7654(3) 0.4898(2) 1.03480(15) 0.0609(8) Uani 1 1 d . . .
N30 N 0.1784(3) 0.0363(2) 0.87821(15) 0.0375(7) Uani 1 1 d . . .
O31 O 0.2513(3) 0.0585(2) 0.84126(15) 0.0588(8) Uani 1 1 d . . .
O32 O 0.1909(3) 0.07155(19) 0.93357(13) 0.0492(7) Uani 1 1 d . . .
O33 O 0.0960(3) -0.0194(2) 0.86072(13) 0.0478(7) Uani 1 1 d . . .
N41 N 0.7153(15) 0.3116(9) 0.5958(7) 0.078(4) Uani 0.40 1 d PD E 1
C42 C 0.6619(5) 0.2445(5) 0.5769(3) 0.0773(16) Uani 0.40 1 d PD E 1
C43 C 0.6423(15) 0.1407(8) 0.5501(7) 0.055(4) Uani 0.40 1 d PD E 1
H43A H 0.7173 0.1055 0.5618 0.083 Uiso 0.40 1 calc PR E 1
H43B H 0.6199 0.1421 0.5031 0.083 Uiso 0.40 1 calc PR E 1
H43C H 0.5777 0.1111 0.5690 0.083 Uiso 0.40 1 calc PR E 1
N41' N 0.6431(7) 0.3213(5) 0.5736(4) 0.053(2) Uani 0.60 1 d PD F 2
C42' C 0.6619(5) 0.2445(5) 0.5769(3) 0.0773(16) Uani 0.60 1 d PD F 2
C43' C 0.6836(8) 0.1410(5) 0.5801(4) 0.042(2) Uani 0.60 1 d PD F 2
H43D H 0.6255 0.1117 0.6039 0.064 Uiso 0.60 1 calc PR F 2
H43E H 0.7659 0.1287 0.6021 0.064 Uiso 0.60 1 calc PR F 2
H43F H 0.6735 0.1157 0.5363 0.064 Uiso 0.60 1 calc PR F 2
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
_geom_angle_publ_flag
O1 Cu1 N1 176.02(14) . . ?
O1 Cu1 N3B 95.81(13) . . ?
N1 Cu1 N3B 87.46(12) . . ?
O1 Cu1 N3C 94.77(14) . . ?
N1 Cu1 N3C 85.13(12) . . ?
N3B Cu1 N3C 125.67(11) . . ?
O1 Cu1 N3A 92.14(13) . . ?
N1 Cu1 N3A 84.27(11) . . ?
N3B Cu1 N3A 118.86(11) . . ?
N3C Cu1 N3A 113.77(10) . . ?
O2 Cu2 N2 177.8(2) . . ?
O2 Cu2 N4A 95.6(2) . . ?
N2 Cu2 N4A 86.64(13) . . ?
O2 Cu2 N4C 93.1(2) . . ?
N2 Cu2 N4C 85.46(13) . . ?
N4A Cu2 N4C 122.53(13) . . ?
O2 Cu2 N4B 93.8(2) . . ?
N2 Cu2 N4B 85.31(12) . . ?
N4A Cu2 N4B 117.89(12) . . ?
N4C Cu2 N4B 117.99(11) . . ?
C1B N1 C1C 109.7(3) . . ?
C1B N1 C1A 111.1(3) . . ?
C1C N1 C1A 110.9(3) . . ?
C1B N1 Cu1 105.6(2) . . ?
C1C N1 Cu1 110.6(2) . . ?
C1A N1 Cu1 108.9(2) . . ?
C1B N1 N2 108.13(19) . . ?
C1C N1 N2 110.2(2) . . ?
C1A N1 N2 106.79(19) . . ?
Cu1 N1 N2 2.74(7) . . ?
N1 C1A C2A 111.4(3) . . ?
N3A C2A C1A 113.0(3) . . ?
C7A N3A C2A 111.0(3) . . ?
C7A N3A C3A 108.0(3) . . ?
C2A N3A C3A 108.2(3) . . ?
C7A N3A Cu1 109.5(3) . . ?
C2A N3A Cu1 97.6(2) . . ?
C3A N3A Cu1 121.9(2) . . ?
N3A C3A C4A 116.9(3) . . ?
N4A C4A C3A 115.0(3) . . ?
C4A N4A C5A 109.4(3) . . ?
C4A N4A Cu2 129.4(3) . . ?
C5A N4A Cu2 98.2(2) . . ?
N4A C5A C6A 110.8(3) . . ?
N2 C6A C5A 111.2(3) . . ?
C6C N2 C6A 110.5(3) . . ?
C6C N2 C6B 111.4(3) . . ?
C6A N2 C6B 111.6(3) . . ?
C6C N2 Cu2 109.1(2) . . ?
C6A N2 Cu2 106.3(2) . . ?
C6B N2 Cu2 107.8(2) . . ?
C6C N2 N1 108.8(2) . . ?
C6A N2 N1 107.2(2) . . ?
C6B N2 N1 107.3(2) . . ?
Cu2 N2 N1 0.86(8) . . ?
N1 C1B C2B 110.8(3) . . ?
N3B C2B C1B 110.6(3) . . ?
C2B N3B C3B 109.1(3) . . ?
C2B N3B Cu1 101.2(2) . . ?
C3B N3B Cu1 126.8(2) . . ?
N3B C3B C4B 115.5(3) . . ?
N4B C4B C3B 115.8(3) . . ?
C4B N4B C5B 108.5(3) . . ?
C4B N4B C8B 110.3(3) . . ?
C5B N4B C8B 107.9(3) . . ?
C4B N4B Cu2 116.2(2) . . ?
C5B N4B Cu2 93.1(2) . . ?
C8B N4B Cu2 118.7(3) . . ?
N4B C5B C6B 113.5(3) . . ?
N2 C6B C5B 112.0(3) . . ?
N1 C1C C2C 110.1(3) . . ?
N3C C2C C1C 112.2(3) . . ?
C7C N3C C2C 109.6(3) . . ?
C7C N3C C3C 109.7(3) . . ?
C2C N3C C3C 107.3(3) . . ?
C7C N3C Cu1 110.6(2) . . ?
C2C N3C Cu1 99.6(2) . . ?
C3C N3C Cu1 119.3(2) . . ?
N3C C3C C4C 117.4(3) . . ?
N4C C4C C3C 117.3(3) . . ?
C8C N4C C5C 109.5(3) . . ?
C8C N4C C4C 110.2(3) . . ?
C5C N4C C4C 107.6(3) . . ?
C8C N4C Cu2 111.6(2) . . ?
C5C N4C Cu2 97.3(2) . . ?
C4C N4C Cu2 119.5(2) . . ?
N4C C5C C6C 112.4(3) . . ?
N2 C6C C5C 111.3(3) . . ?
O13 N10 O11 123.4(4) . . ?
O13 N10 O12 118.4(5) . . ?
O11 N10 O12 117.9(5) . . ?
O21 N20 O23 121.6(4) . . ?
O21 N20 O22 117.6(4) . . ?
O23 N20 O22 120.5(4) . . ?
O33 N30 O32 120.4(3) . . ?
O33 N30 O31 120.8(3) . . ?
O32 N30 O31 118.8(3) . . ?
N41 C42 C43 157.4(12) . . ?
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
Cu1 O1 1.861(5) . ?
Cu1 N1 2.004(3) . ?
Cu1 N3B 2.169(3) . ?
Cu1 N3C 2.252(3) . ?
Cu1 N3A 2.387(3) . ?
Cu2 O2 1.798(9) . ?
Cu2 N2 2.016(3) . ?
Cu2 N4A 2.247(3) . ?
Cu2 N4C 2.297(3) . ?
Cu2 N4B 2.444(3) . ?
N1 C1B 1.483(5) . ?
N1 C1C 1.487(5) . ?
N1 C1A 1.487(5) . ?
N1 N2 6.818(4) . ?
C1A C2A 1.509(5) . ?
C2A N3A 1.475(4) . ?
N3A C7A 1.445(6) . ?
N3A C3A 1.491(5) . ?
C3A C4A 1.514(6) . ?
C4A N4A 1.479(5) . ?
N4A C5A 1.494(5) . ?
C5A C6A 1.504(6) . ?
C6A N2 1.478(5) . ?
N2 C6C 1.477(5) . ?
N2 C6B 1.480(5) . ?
C1B C2B 1.509(5) . ?
C2B N3B 1.484(4) . ?
N3B C3B 1.501(4) . ?
C3B C4B 1.518(5) . ?
C4B N4B 1.475(4) . ?
N4B C5B 1.477(4) . ?
N4B C8B 1.480(5) . ?
C5B C6B 1.523(5) . ?
C1C C2C 1.514(6) . ?
C2C N3C 1.491(5) . ?
N3C C7C 1.489(5) . ?
N3C C3C 1.494(5) . ?
C3C C4C 1.514(6) . ?
C4C N4C 1.503(5) . ?
N4C C8C 1.487(5) . ?
N4C C5C 1.497(5) . ?
C5C C6C 1.503(6) . ?
N10 O13 1.224(4) . ?
N10 O11 1.236(6) . ?
N10 O12 1.252(7) . ?
N20 O21 1.232(5) . ?
N20 O23 1.237(4) . ?
N20 O22 1.261(4) . ?
N30 O33 1.236(4) . ?
N30 O32 1.257(4) . ?
N30 O31 1.257(4) . ?
N41 C42 1.174(11) . ?
C42 C43 1.605(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4A H4A O31 0.93 2.14 3.031(5) 160.2 .
N4A H4A O32 0.93 2.21 2.950(4) 136.3 .
N3B H3B O12 0.93 2.18 3.023(8) 150.6 .
