#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:03:52 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179611 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507501.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_4507501
loop_
_publ_author_name
'Rodríguez-Hermida, Sabina'
'Lago, Ana B.'
'Cañadillas-Delgado, Laura'
'Carballo, Rosa'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 Solid-State Coordinative Behavior of a New Asymmetrical Bis-hydrazone
 Ligand Containing Two Different Binding Pockets
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1193
_journal_paper_doi               10.1021/cg301628q
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C50 H46 Cu2 N10 O10'
_chemical_formula_weight         1074.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.03(3)
_cell_angle_beta                 96.96(3)
_cell_angle_gamma                93.92(3)
_cell_formula_units_Z            2
_cell_length_a                   10.808(2)
_cell_length_b                   14.539(3)
_cell_length_c                   16.626(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2402.9(10)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    Mercury
_computing_publication_material  Mercury
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.752
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            107751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         34.02
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.067(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1019P)²+1.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                11904
_reflns_number_total             12485
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301628q_si_002.cif
_cod_data_source_block           2c.2H2O.2dmf
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2402.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507501
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.41515(2) 0.924430(15) 0.726697(13) 0.02397(9) Uani 1 1 d .
Cu2 Cu 0.788212(18) 0.652293(14) 0.289775(13) 0.02124(9) Uani 1 1 d .
O3C O 0.66741(12) 0.68022(9) 0.36708(8) 0.0242(2) Uani 1 1 d .
O3A O 0.26350(12) 0.90215(9) 0.64714(9) 0.0278(3) Uani 1 1 d .
O6B O -0.29353(12) 0.51305(9) 0.23051(8) 0.0235(2) Uani 1 1 d .
O6C O 0.90800(12) 0.63870(9) 0.20985(8) 0.0262(3) Uani 1 1 d .
O6A O 0.56537(13) 0.93599(9) 0.80776(8) 0.0271(3) Uani 1 1 d .
O6D O 0.37188(13) 1.05555(9) 0.79842(9) 0.0285(3) Uani 1 1 d .
N5C N 0.84783(13) 0.79161(10) 0.32256(9) 0.0222(3) Uani 1 1 d .
N5B N -0.09504(14) 0.54234(10) 0.35272(9) 0.0235(3) Uani 1 1 d .
N5A N 0.44210(14) 0.78672(11) 0.68646(9) 0.0229(3) Uani 1 1 d .
N5D N 0.51388(14) 1.03875(10) 0.67453(9) 0.0227(3) Uani 1 1 d .
N6C N 0.93880(14) 0.81071(11) 0.27615(10) 0.0252(3) Uani 1 1 d .
N6B N -0.14764(14) 0.44768(11) 0.29683(10) 0.0243(3) Uani 1 1 d .
N6A N 0.55056(14) 0.76669(11) 0.72942(9) 0.0243(3) Uani 1 1 d .
N6D N 0.49355(14) 1.13076(11) 0.73237(9) 0.0240(3) Uani 1 1 d .
C1CD C 0.55096(16) 0.77070(12) 0.47230(11) 0.0239(3) Uani 1 1 d .
H1CD H 0.5004 0.7110 0.4640 0.029 Uiso 1 1 calc R
C1AB C 0.09559(18) 0.81600(13) 0.53755(12) 0.0286(4) Uani 1 1 d .
H1AB H 0.0653 0.8773 0.5424 0.034 Uiso 1 1 calc R
C2CD C 0.69114(16) 0.94816(12) 0.49540(11) 0.0227(3) Uani 1 1 d .
H2CD H 0.7369 1.0093 0.5021 0.027 Uiso 1 1 calc R
C2AB C 0.18220(17) 0.63508(13) 0.51983(11) 0.0254(3) Uani 1 1 d .
H2AB H 0.2114 0.5730 0.5133 0.030 Uiso 1 1 calc R
C3C C 0.64866(15) 0.76747(12) 0.42152(10) 0.0211(3) Uani 1 1 d .
C3D C 0.52838(16) 0.85831(13) 0.53291(11) 0.0234(3) Uani 1 1 d .
H3D H 0.4618 0.8581 0.5653 0.028 Uiso 1 1 calc R
C3A C 0.20886(16) 0.81674(13) 0.59147(11) 0.0249(3) Uani 1 1 d .
C3B C 0.02899(18) 0.72956(14) 0.47891(12) 0.0289(4) Uani 1 1 d .
H3B H -0.0466 0.7320 0.4444 0.035 Uiso 1 1 calc R
C4C C 0.71655(15) 0.85975(12) 0.43190(10) 0.0213(3) Uani 1 1 d .
C4D C 0.60134(16) 0.94852(12) 0.54835(10) 0.0222(3) Uani 1 1 d .
C4B C 0.07092(17) 0.63679(13) 0.46897(11) 0.0256(3) Uani 1 1 d .
C4A C 0.25289(16) 0.72271(12) 0.58083(11) 0.0238(3) Uani 1 1 d .
C5C C 0.81024(16) 0.86728(13) 0.37886(11) 0.0238(3) Uani 1 1 d .
H5C H 0.8463 0.9317 0.3858 0.029 Uiso 1 1 calc R
C5B C 0.00250(17) 0.54421(13) 0.40679(11) 0.0261(3) Uani 1 1 d .
H5B H 0.0302 0.4833 0.4058 0.031 Uiso 1 1 calc R
C5D C 0.58178(16) 1.04068(12) 0.61677(11) 0.0231(3) Uani 1 1 d .
H5D H 0.6196 1.1024 0.6185 0.028 Uiso 1 1 calc R
C5A C 0.36736(17) 0.71222(13) 0.62996(11) 0.0242(3) Uani 1 1 d .
H5A H 0.3888 0.6472 0.6202 0.029 Uiso 1 1 calc R
C6B C -0.24768(15) 0.43913(12) 0.23711(10) 0.0216(3) Uani 1 1 d .
C6C C 0.96117(16) 0.72541(13) 0.21953(11) 0.0239(3) Uani 1 1 d .
C6A C 0.60551(17) 0.85083(13) 0.79188(11) 0.0247(3) Uani 1 1 d .
C6D C 0.41829(16) 1.13257(13) 0.79158(11) 0.0238(3) Uani 1 1 d .
C7C C 1.05438(16) 0.73018(14) 0.16191(12) 0.0265(3) Uani 1 1 d .
C7B C -0.30540(15) 0.33764(12) 0.17776(10) 0.0225(3) Uani 1 1 d .
C7A C 0.71860(17) 0.84664(13) 0.85035(11) 0.0257(3) Uani 1 1 d .
C7D C 0.38752(17) 1.23007(13) 0.84911(11) 0.0256(3) Uani 1 1 d .
C8B C -0.42121(16) 0.32906(13) 0.12700(11) 0.0250(3) Uani 1 1 d .
H8B H -0.4601 0.3869 0.1313 0.030 Uiso 1 1 calc R
C8A C 0.75878(18) 0.92881(15) 0.92794(12) 0.0301(4) Uani 1 1 d .
H8A H 0.7152 0.9857 0.9409 0.036 Uiso 1 1 calc R
C8D C 0.28998(18) 1.22899(15) 0.89670(12) 0.0300(4) Uani 1 1 d .
H8D H 0.2458 1.1676 0.8910 0.036 Uiso 1 1 calc R
C8C C 1.06101(19) 0.64670(15) 0.08820(13) 0.0321(4) Uani 1 1 d .
H8C H 1.0067 0.5874 0.0755 0.038 Uiso 1 1 calc R
C9B C -0.48019(17) 0.23668(14) 0.07026(12) 0.0285(3) Uani 1 1 d .
H9B H -0.5594 0.2316 0.0362 0.034 Uiso 1 1 calc R
C9A C 0.8619(2) 0.92752(17) 0.98599(13) 0.0357(4) Uani 1 1 d .
H9A H 0.8871 0.9828 1.0391 0.043 Uiso 1 1 calc R
C9D C 0.2576(2) 1.31792(16) 0.95255(13) 0.0342(4) Uani 1 1 d .
H9D H 0.1919 1.3173 0.9855 0.041 Uiso 1 1 calc R
C9C C 1.1473(2) 0.65024(17) 0.03317(14) 0.0375(4) Uani 1 1 d .
H9C H 1.1507 0.5937 -0.0175 0.045 Uiso 1 1 calc R
C10B C -0.42404(19) 0.15201(14) 0.06311(13) 0.0317(4) Uani 1 1 d .
H10B H -0.4639 0.0889 0.0236 0.038 Uiso 1 1 calc R
C10D C 0.3212(2) 1.40721(15) 0.96012(13) 0.0353(4) Uani 1 1 d .
H10D H 0.2994 1.4678 0.9987 0.042 Uiso 1 1 calc R
C10A C 0.9281(2) 0.84636(17) 0.96695(14) 0.0364(4) Uani 1 1 d .
H10A H 0.9989 0.8459 1.0067 0.044 Uiso 1 1 calc R
C10C C 1.2281(2) 0.73621(18) 0.05232(15) 0.0377(5) Uani 1 1 d .
H10C H 1.2874 0.7381 0.0150 0.045 Uiso 1 1 calc R
C11C C 1.22267(19) 0.81971(17) 0.12593(14) 0.0344(4) Uani 1 1 d .
H11C H 1.2783 0.8784 0.1390 0.041 Uiso 1 1 calc R
C11D C 0.4163(2) 1.40848(14) 0.91180(13) 0.0360(4) Uani 1 1 d .
H11D H 0.4582 1.4701 0.9162 0.043 Uiso 1 1 calc R
C11A C 0.8906(2) 0.76515(16) 0.88935(14) 0.0350(4) Uani 1 1 d .
H11A H 0.9372 0.7099 0.8755 0.042 Uiso 1 1 calc R
C11B C -0.3093(2) 0.15965(14) 0.11391(14) 0.0355(4) Uani 1 1 d .
H11B H -0.2712 0.1014 0.1097 0.043 Uiso 1 1 calc R
C12B C -0.24936(19) 0.25200(14) 0.17102(13) 0.0308(4) Uani 1 1 d .
H12B H -0.1705 0.2567 0.2053 0.037 Uiso 1 1 calc R
C12C C 1.13524(17) 0.81690(15) 0.18043(13) 0.0291(3) Uani 1 1 d .
H12C H 1.1306 0.8741 0.2303 0.035 Uiso 1 1 calc R
C12A C 0.78508(18) 0.76454(14) 0.83185(12) 0.0298(4) Uani 1 1 d .
H12A H 0.7584 0.7080 0.7799 0.036 Uiso 1 1 calc R
C12D C 0.4509(2) 1.31979(14) 0.85660(12) 0.0314(4) Uani 1 1 d .
H12D H 0.5175 1.3208 0.8244 0.038 Uiso 1 1 calc R
O1W O 0.60124(17) 0.53039(11) 0.42803(10) 0.0380(3) Uani 1 1 d .
O2W O 0.63397(16) 0.58649(12) 0.61119(10) 0.0383(3) Uani 1 1 d .
O1S O 0.00328(14) 0.30039(11) 0.31047(10) 0.0352(3) Uani 1 1 d .
N1S N 0.07829(16) 0.15559(13) 0.30356(11) 0.0301(3) Uani 1 1 d .
C1S C 0.07835(19) 0.25379(15) 0.33638(13) 0.0321(4) Uani 1 1 d .
H1S H 0.1421 0.2909 0.3840 0.039 Uiso 1 1 calc R
C11S C -0.0160(2) 0.09202(17) 0.23105(15) 0.0394(5) Uani 1 1 d .
H11E H -0.0675 0.0484 0.2505 0.059 Uiso 1 1 calc R
H11F H 0.0256 0.0517 0.1835 0.059 Uiso 1 1 calc R
H11G H -0.0696 0.1332 0.2103 0.059 Uiso 1 1 calc R
C12S C 0.1702(2) 0.10715(17) 0.33856(15) 0.0377(4) Uani 1 1 d .
H12E H 0.2231 0.1562 0.3903 0.056 Uiso 1 1 calc R
H12F H 0.2225 0.0760 0.2945 0.056 Uiso 1 1 calc R
H12G H 0.1274 0.0563 0.3548 0.056 Uiso 1 1 calc R
O2S O 0.63766(15) 0.27688(11) 0.69820(10) 0.0357(3) Uani 1 1 d .
N2S N 0.73471(16) 0.43468(12) 0.74711(11) 0.0299(3) Uani 1 1 d .
C2S C 0.7314(2) 0.33626(14) 0.71225(13) 0.0306(4) Uani 1 1 d .
H2S H 0.8073 0.3102 0.6972 0.037 Uiso 1 1 calc R
C21S C 0.8522(2) 0.49979(16) 0.77140(18) 0.0416(5) Uani 1 1 d .
H21A H 0.9220 0.4598 0.7591 0.062 Uiso 1 1 calc R
H21B H 0.8638 0.5405 0.8338 0.062 Uiso 1 1 calc R
H21C H 0.8502 0.5430 0.7377 0.062 Uiso 1 1 calc R
C22S C 0.62266(19) 0.48097(15) 0.77064(14) 0.0326(4) Uani 1 1 d .
H22A H 0.5483 0.4320 0.7431 0.049 Uiso 1 1 calc R
H22B H 0.6172 0.5364 0.7505 0.049 Uiso 1 1 calc R
H22C H 0.6269 0.5057 0.8342 0.049 Uiso 1 1 calc R
H6NB H -0.113(3) 0.393(3) 0.304(2) 0.059(9) Uiso 1 1 d .
H6ND H 0.529(3) 1.188(2) 0.7292(19) 0.043(7) Uiso 1 1 d .
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
O3A Cu1 N5A 94.32(7) . .
O3A Cu1 O6A 175.11(6) . .
N5A Cu1 O6A 81.57(7) . .
O3A Cu1 O6D 90.30(7) . .
N5A Cu1 O6D 162.11(6) . .
O6A Cu1 O6D 92.85(7) . .
O3A Cu1 N5D 93.07(6) . .
N5A Cu1 N5D 122.02(6) . .
O6A Cu1 N5D 91.36(6) . .
O6D Cu1 N5D 74.86(6) . .
O3C Cu2 O6C 173.24(5) . .
O3C Cu2 N5C 92.84(6) . .
O6C Cu2 N5C 81.39(6) . .
O3C Cu2 O6B 90.49(6) . 1_655
O6C Cu2 O6B 94.31(6) . 1_655
N5C Cu2 O6B 166.18(6) . 1_655
O3C Cu2 N5B 96.86(6) . 1_655
O6C Cu2 N5B 89.19(6) . 1_655
N5C Cu2 N5B 121.63(6) . 1_655
O6B Cu2 N5B 71.16(5) 1_655 1_655
C3C O3C Cu2 127.42(11) . .
C3C O3C O1W 111.04(10) . .
Cu2 O3C O1W 115.64(7) . .
C3A O3A Cu1 126.28(12) . .
C6B O6B Cu2 124.43(11) . 1_455
C6C O6C Cu2 109.99(11) . .
C6A O6A Cu1 110.39(11) . .
C6D O6D Cu1 120.71(11) . .
C5C N5C N6C 117.17(15) . .
C5C N5C Cu2 128.06(12) . .
N6C N5C Cu2 114.71(11) . .
C5B N5B N6B 114.29(15) . .
C5A N5A N6A 117.92(15) . .
C5A N5A Cu1 127.18(13) . .
N6A N5A Cu1 114.69(11) . .
C5D N5D N6D 115.71(15) . .
C5D N5D Cu1 140.52(12) . .
N6D N5D Cu1 103.59(10) . .
C6C N6C N5C 108.53(14) . .
C6B N6B N5B 118.15(15) . .
C6A N6A N5A 108.52(15) . .
C6A N6A O2W 136.18(12) . .
N5A N6A O2W 108.62(10) . .
C6D N6D N5D 117.91(15) . .
C3D C1CD C3C 121.27(16) . .
C3B C1AB C3A 121.95(17) . .
C4D C2CD C4C 121.94(15) . .
C4B C2AB C4A 121.94(16) . .
O3C C3C C1CD 117.64(15) . .
O3C C3C C4C 124.95(14) . .
C1CD C3C C4C 117.38(14) . .
C1CD C3D C4D 121.61(15) . .
O3A C3A C1AB 117.58(16) . .
O3A C3A C4A 125.10(17) . .
C1AB C3A C4A 117.32(15) . .
C1AB C3B C4B 120.98(17) . .
C2CD C4C C3C 119.47(15) . .
C2CD C4C C5C 117.79(15) . .
C3C C4C C5C 122.73(14) . .
C2CD C4D C3D 117.99(15) . .
C2CD C4D C5D 120.67(15) . .
C3D C4D C5D 121.33(15) . .
C2AB C4B C3B 118.47(16) . .
C2AB C4B C5B 119.52(16) . .
C3B C4B C5B 122.01(17) . .
C2AB C4A C3A 119.32(16) . .
C2AB C4A C5A 117.26(16) . .
C3A C4A C5A 123.42(15) . .
N5C C5C C4C 123.79(16) . .
N5B C5B C4B 121.86(16) . .
N5D C5D C4D 120.49(16) . .
N5A C5A C4A 123.44(16) . .
O6B C6B N6B 122.10(15) . .
O6B C6B C7B 119.58(15) . .
N6B C6B C7B 118.32(15) . .
O6C C6C N6C 125.38(15) . .
O6C C6C C7C 117.83(15) . .
N6C C6C C7C 116.79(16) . .
O6A C6A N6A 124.75(17) . .
O6A C6A C7A 117.00(15) . .
N6A C6A C7A 118.20(16) . .
O6D C6D N6D 122.33(15) . .
O6D C6D C7D 119.15(16) . .
N6D C6D C7D 118.50(16) . .
C8C C7C C12C 119.60(17) . .
C8C C7C C6C 119.36(17) . .
C12C C7C C6C 121.04(16) . .
C8B C7B C12B 119.13(16) . .
C8B C7B C6B 117.58(15) . .
C12B C7B C6B 123.29(16) . .
C12A C7A C8A 118.93(18) . .
C12A C7A C6A 122.92(16) . .
C8A C7A C6A 118.15(17) . .
C12D C7D C8D 120.03(17) . .
C12D C7D C6D 122.86(17) . .
C8D C7D C6D 117.11(17) . .
C9B C8B C7B 120.56(17) . .
C9A C8A C7A 120.40(19) . .
C9D C8D C7D 119.85(19) . .
C9C C8C C7C 120.04(19) . .
C10B C9B C8B 120.24(17) . .
C10A C9A C8A 120.39(18) . .
C10D C9D C8D 120.02(19) . .
C10C C9C C8C 120.1(2) . .
C9B C10B C11B 119.65(17) . .
C11D C10D C9D 120.19(18) . .
C9A C10A C11A 119.73(19) . .
C9C C10C C11C 120.30(18) . .
C10C C11C C12C 119.7(2) . .
C10D C11D C12D 120.3(2) . .
C10A C11A C12A 120.3(2) . .
C10B C11B C12B 120.53(19) . .
C11B C12B C7B 119.89(18) . .
C11C C12C C7C 120.20(18) . .
C11A C12A C7A 120.20(17) . .
C7D C12D C11D 119.54(19) . .
O3C O1W O2W 115.90(7) . .
O3C O1W O2W 127.01(8) . 2_666
O2W O1W O2W 97.73(7) . 2_666
O1W O2W O1W 82.27(7) . 2_666
O1W O2W N6A 123.74(8) . .
O1W O2W N6A 95.16(7) 2_666 .
C1S N1S C12S 121.79(18) . .
C1S N1S C11S 121.43(18) . .
C12S N1S C11S 116.78(18) . .
O1S C1S N1S 125.7(2) . .
C2S N2S C21S 121.51(17) . .
C2S N2S C22S 121.30(17) . .
C21S N2S C22S 116.90(16) . .
O2S C2S N2S 124.81(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3A 1.9065(15) .
Cu1 N5A 1.9253(16) .
Cu1 O6A 1.9365(15) .
Cu1 O6D 1.9750(14) .
Cu1 N5D 2.3812(17) .
Cu2 O3C 1.9043(13) .
Cu2 O6C 1.9351(13) .
Cu2 N5C 1.9388(15) .
Cu2 O6B 1.9905(14) 1_655
Cu2 N5B 2.5297(17) 1_655
O3C C3C 1.3134(19) .
O3C O1W 2.798(2) .
O3A C3A 1.300(2) .
O6B C6B 1.248(2) .
O6B Cu2 1.9904(14) 1_455
O6C C6C 1.295(2) .
O6A C6A 1.288(2) .
O6D C6D 1.244(2) .
N5C C5C 1.291(2) .
N5C N6C 1.3926(19) .
N5B C5B 1.292(2) .
N5B N6B 1.388(2) .
N5A C5A 1.294(2) .
N5A N6A 1.401(2) .
N5D C5D 1.284(2) .
N5D N6D 1.3894(19) .
N6C C6C 1.319(2) .
N6B C6B 1.343(2) .
N6A C6A 1.329(2) .
N6A O2W 2.932(2) .
N6D C6D 1.345(2) .
C1CD C3D 1.371(2) .
C1CD C3C 1.423(2) .
C1AB C3B 1.369(2) .
C1AB C3A 1.424(3) .
C2CD C4D 1.386(2) .
C2CD C4C 1.409(2) .
C2AB C4B 1.391(2) .
C2AB C4A 1.410(2) .
C3C C4C 1.427(2) .
C3D C4D 1.405(2) .
C3A C4A 1.436(2) .
C3B C4B 1.412(3) .
C4C C5C 1.444(2) .
C4D C5D 1.462(2) .
C4B C5B 1.452(2) .
C4A C5A 1.446(3) .
C6B C7B 1.490(2) .
C6C C7C 1.487(2) .
C6A C7A 1.486(3) .
C6D C7D 1.484(2) .
C7C C8C 1.395(3) .
C7C C12C 1.398(3) .
C7B C8B 1.393(2) .
C7B C12B 1.396(3) .
C7A C12A 1.394(3) .
C7A C8A 1.402(2) .
C7D C12D 1.388(3) .
C7D C8D 1.395(3) .
C8B C9B 1.389(2) .
C8A C9A 1.389(3) .
C8D C9D 1.391(3) .
C8C C9C 1.394(3) .
C9B C10B 1.383(3) .
C9A C10A 1.381(3) .
C9D C10D 1.383(3) .
C9C C10C 1.387(3) .
C10B C11B 1.387(3) .
C10D C11D 1.382(3) .
C10A C11A 1.392(3) .
C10C C11C 1.391(3) .
C11C C12C 1.395(3) .
C11D C12D 1.395(3) .
C11A C12A 1.394(3) .
C11B C12B 1.393(3) .
O1W O2W 2.825(2) .
O1W O2W 2.826(3) 2_666
O2W O1W 2.826(3) 2_666
O1S C1S 1.226(3) .
N1S C1S 1.333(3) .
N1S C12S 1.439(3) .
N1S C11S 1.456(3) .
O2S C2S 1.227(3) .
N2S C2S 1.333(2) .
N2S C21S 1.452(3) .
N2S C22S 1.453(2) .
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
N6B H6NB O1S 0.93(4) 1.93(4) 2.835(2) 163(3) .
N6D H6ND O2S 0.92(3) 1.93(3) 2.809(2) 160(3) 1_565
