#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:01:44 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708315.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_7708315
loop_
_publ_author_name
'Liu, Xiaxia'
'Lu, Liping'
'Zhu, Miaoli'
'Englert, Ulli'
_publ_section_title
;
 Design and synthesis of three new copper coordination polymers: efficient
 degradation of an organic dye at alkaline pH.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt02463a
_journal_year                    2021
_chemical_formula_moiety         'C70 H54 Cu3 N12 O28'
_chemical_formula_sum            'C70 H54 Cu3 N12 O28'
_chemical_formula_weight         1701.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                100.887(2)
_cell_angle_beta                 101.653(2)
_cell_angle_gamma                102.100(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0926(8)
_cell_length_b                   11.8130(10)
_cell_length_c                   13.5433(11)
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.91
_cell_volume                     1649.2(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12939
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.063
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       bulk
_exptl_crystal_F_000             869
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.760
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         5931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0907P)²+6.9369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.1833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4684
_reflns_number_total             5931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02463a2.cif
_cod_data_source_block           LX-Cu-B
_cod_database_code               7708315
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.857
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59750(5) 0.87585(5) 0.56371(4) 0.01732(19) Uani 1 1 d . . . . .
Cu2 Cu 1.000000 0.500000 0.500000 0.0423(3) Uani 1 2 d S . P . .
O1 O 0.7828(3) 0.8851(3) 0.5824(3) 0.0242(8) Uani 1 1 d . . . . .
O2 O 0.7508(3) 0.6878(3) 0.5402(3) 0.0292(8) Uani 1 1 d . . . . .
O3 O 0.9353(4) 0.7940(5) 0.7487(3) 0.0421(11) Uani 1 1 d . . . . .
H3 H 0.936657 0.795562 0.809673 0.063 Uiso 1 1 calc R U . . .
O4 O 1.1286(4) 0.7655(4) 0.7943(3) 0.0383(10) Uani 1 1 d . . . . .
O5 O 1.4154(3) 0.8270(3) 0.5589(3) 0.0229(8) Uani 1 1 d . . . . .
O6 O 1.3554(3) 0.9244(3) 0.4391(3) 0.0258(8) Uani 1 1 d . . . . .
O7 O 0.8781(3) 0.8461(4) 0.3898(3) 0.0275(9) Uani 1 1 d . . . . .
O8 O 0.6805(5) 0.4844(4) 0.1201(4) 0.0589(14) Uani 1 1 d . . . . .
O9 O 0.6583(5) 0.5264(4) -0.0332(3) 0.0524(13) Uani 1 1 d . . . . .
O10 O 0.7592(5) 0.6731(5) -0.1103(3) 0.0501(12) Uani 1 1 d . . . . .
H10 H 0.723397 0.624289 -0.082921 0.075 Uiso 1 1 calc R U . . .
O11 O 0.9331(5) 0.8208(4) -0.0631(3) 0.0479(12) Uani 1 1 d . . . . .
O12 O 1.1622(4) 0.4759(4) 0.5634(3) 0.0448(11) Uani 1 1 d . . . . .
H12A H 1.227214 0.532352 0.597455 0.067 Uiso 1 1 d R U . . .
H12B H 1.187845 0.437111 0.519033 0.067 Uiso 1 1 d R U . . .
O13 O 0.3659(5) 0.6055(5) 0.7096(4) 0.0602(14) Uani 1 1 d . . . . .
H13A H 0.355114 0.571767 0.755931 0.090 Uiso 1 1 d R U . . .
H13B H 0.425778 0.588068 0.688918 0.090 Uiso 1 1 d R U . . .
O14 O 0.6072(5) 0.6136(5) 0.6788(4) 0.0558(13) Uani 1 1 d . . . . .
H14A H 0.660352 0.640491 0.739322 0.084 Uiso 1 1 d R U . . .
H14B H 0.632289 0.640481 0.639692 0.084 Uiso 1 1 d R U . . .
N1 N 0.6301(4) 0.9318(4) 0.7183(3) 0.0222(9) Uani 1 1 d . . . . .
N2 N 0.6340(4) 0.9377(4) 0.8826(3) 0.0206(9) Uani 1 1 d . . . . .
N3 N 0.5458(4) 0.8014(4) 1.2438(3) 0.0209(9) Uani 1 1 d . . . . .
C28 C 0.5264(6) 0.6931(5) 1.3561(4) 0.0313(12) Uani 1 1 d . . . . .
N5 N 0.9394(5) 0.4730(5) 0.6250(4) 0.0396(12) Uani 1 1 d . . . . .
N6 N 0.9317(5) 0.4681(5) 0.7840(4) 0.0402(12) Uani 1 1 d . . . . .
C1 C 0.8188(5) 0.7926(5) 0.5601(4) 0.0213(11) Uani 1 1 d . . . . .
C2 C 0.9557(4) 0.8085(4) 0.5517(3) 0.0154(9) Uani 1 1 d . . . . .
C3 C 1.0567(4) 0.7958(4) 0.6261(4) 0.0179(10) Uani 1 1 d . . . . .
C4 C 1.0436(5) 0.7812(4) 0.7315(4) 0.0226(11) Uani 1 1 d . . . . .
C5 C 1.1768(5) 0.8054(4) 0.6078(4) 0.0206(10) Uani 1 1 d . . . . .
H5 H 1.241554 0.792018 0.655943 0.025 Uiso 1 1 calc R U . . .
C6 C 1.2006(4) 0.8352(4) 0.5175(4) 0.0181(10) Uani 1 1 d . . . . .
C7 C 1.3336(4) 0.8636(4) 0.5018(3) 0.0170(10) Uani 1 1 d . . . . .
C8 C 1.1020(4) 0.8501(4) 0.4440(4) 0.0195(10) Uani 1 1 d . . . . .
H8 H 1.117131 0.870867 0.383926 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9816(4) 0.8341(4) 0.4603(4) 0.0184(10) Uani 1 1 d . . . . .
C10 C 0.8775(5) 0.8198(5) 0.2859(4) 0.0226(11) Uani 1 1 d . . . . .
C11 C 0.8068(5) 0.7089(5) 0.2260(4) 0.0260(11) Uani 1 1 d . . . . .
H11 H 0.769413 0.652556 0.257792 0.031 Uiso 1 1 calc R U . . .
C12 C 0.7901(5) 0.6795(5) 0.1184(4) 0.0264(11) Uani 1 1 d . . . . .
C13 C 0.7043(6) 0.5561(5) 0.0661(5) 0.0387(14) Uani 1 1 d . . . . .
C14 C 0.8519(5) 0.7648(5) 0.0729(4) 0.0242(11) Uani 1 1 d . . . . .
C15 C 0.8487(6) 0.7522(5) -0.0412(4) 0.0308(13) Uani 1 1 d . . . . .
C16 C 0.9263(5) 0.8743(5) 0.1358(4) 0.0269(11) Uani 1 1 d . . . . .
H16 H 0.969226 0.929643 0.105918 0.032 Uiso 1 1 calc R U . . .
C17 C 0.9382(5) 0.9032(5) 0.2423(4) 0.0271(12) Uani 1 1 d . . . . .
H17 H 0.986292 0.977743 0.283046 0.033 Uiso 1 1 calc R U . . .
C18 C 0.7313(6) 1.0230(6) 0.7804(4) 0.0436(16) Uani 1 1 d . . . . .
H18 H 0.788169 1.074085 0.756353 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7357(6) 1.0271(6) 0.8803(5) 0.0442(16) Uani 1 1 d . . . . .
H19 H 0.795536 1.079993 0.937390 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5745(5) 0.8832(5) 0.7825(4) 0.0221(10) Uani 1 1 d . . . . .
H20 H 0.502659 0.818950 0.761402 0.027 Uiso 1 1 calc R U . . .
C21 C 0.6044(5) 0.9061(5) 0.9732(4) 0.0215(10) Uani 1 1 d . . . . .
C22 C 0.6607(5) 0.9824(5) 1.0689(4) 0.0252(11) Uani 1 1 d . . . . .
H22 H 0.712857 1.057123 1.074031 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6404(5) 0.9489(5) 1.1586(4) 0.0255(11) Uani 1 1 d . . . . .
H23 H 0.680555 1.000177 1.223496 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5607(5) 0.8395(5) 1.1511(4) 0.0216(10) Uani 1 1 d . . . . .
C25 C 0.4990(6) 0.7655(5) 1.0545(4) 0.0321(13) Uani 1 1 d . . . . .
H25 H 0.442277 0.692967 1.048890 0.038 Uiso 1 1 calc R U . . .
C26 C 0.5214(6) 0.7988(5) 0.9664(4) 0.0330(13) Uani 1 1 d . . . . .
H26 H 0.479887 0.748131 0.901498 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5767(5) 0.8724(5) 1.3400(4) 0.0249(11) Uani 1 1 d . . . . .
H27 H 0.602633 0.955232 1.355331 0.030 Uiso 1 1 calc R U . . .
N4 N 0.5654(4) 0.8096(4) 1.4098(3) 0.0210(9) Uani 1 1 d . . . . .
C29 C 0.5135(6) 0.6866(5) 1.2543(4) 0.0326(13) Uani 1 1 d . . . . .
H29 H 0.487672 0.617434 1.201131 0.039 Uiso 1 1 calc R U . . .
C30 C 1.0075(6) 0.4918(6) 0.7202(5) 0.0389(14) Uani 1 1 d . . . . .
H30 H 1.095942 0.518001 0.740962 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8145(6) 0.4325(6) 0.6260(5) 0.0441(15) Uani 1 1 d . . . . .
H31 H 0.745230 0.411253 0.568355 0.053 Uiso 1 1 calc R U . . .
C32 C 0.8081(7) 0.4286(7) 0.7222(6) 0.0487(17) Uani 1 1 d . . . . .
H32 H 0.734657 0.404052 0.743964 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9676(6) 0.4838(6) 0.8938(5) 0.0387(14) Uani 1 1 d . . . . .
C34 C 0.9068(7) 0.4005(6) 0.9389(5) 0.0445(16) Uani 1 1 d . . . . .
H34 H 0.843716 0.334124 0.897513 0.053 Uiso 1 1 calc R U . . .
C35 C 0.9398(7) 0.4160(6) 1.0458(5) 0.0445(16) Uani 1 1 d . . . . .
H35 H 0.900149 0.359668 1.076512 0.053 Uiso 1 1 calc R U . . .
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
O5 Cu1 O1 164.35(15) 1_455 . ?
O5 Cu1 N1 87.53(15) 1_455 . ?
O1 Cu1 N1 88.72(15) . . ?
O5 Cu1 N4 92.31(15) 1_455 1_554 ?
O1 Cu1 N4 90.50(15) . 1_554 ?
N1 Cu1 N4 176.45(17) . 1_554 ?
O5 Cu1 O6 107.05(14) 1_455 2_776 ?
O1 Cu1 O6 87.88(14) . 2_776 ?
N1 Cu1 O6 86.64(15) . 2_776 ?
N4 Cu1 O6 96.79(15) 1_554 2_776 ?
O12 Cu2 O12 180.0 2_766 . ?
O12 Cu2 N5 90.9(2) 2_766 . ?
O12 Cu2 N5 89.1(2) . . ?
O12 Cu2 N5 89.1(2) 2_766 2_766 ?
O12 Cu2 N5 90.9(2) . 2_766 ?
N5 Cu2 N5 180.0 . 2_766 ?
C1 O1 Cu1 120.2(3) . . ?
C4 O3 H3 109.5 . . ?
C7 O5 Cu1 121.4(3) . 1_655 ?
C7 O6 Cu1 137.9(3) . 2_776 ?
C10 O7 C9 117.5(4) . . ?
C15 O10 H10 109.5 . . ?
Cu2 O12 H12A 124.0 . . ?
Cu2 O12 H12B 109.5 . . ?
H12A O12 H12B 104.2 . . ?
H13A O13 H13B 108.2 . . ?
H14A O14 H14B 110.9 . . ?
C20 N1 C18 105.5(4) . . ?
C20 N1 Cu1 129.1(4) . . ?
C18 N1 Cu1 124.7(4) . . ?
C20 N2 C19 105.9(4) . . ?
C20 N2 C21 127.7(4) . . ?
C19 N2 C21 126.3(4) . . ?
C27 N3 C29 106.3(4) . . ?
C27 N3 C24 125.9(4) . . ?
C29 N3 C24 127.3(4) . . ?
C29 C28 N4 109.6(5) . . ?
C30 N5 C31 106.9(5) . . ?
C30 N5 Cu2 128.0(5) . . ?
C31 N5 Cu2 125.1(4) . . ?
C30 N6 C32 106.4(6) . . ?
C30 N6 C33 128.1(6) . . ?
C32 N6 C33 125.5(6) . . ?
O1 C1 O2 125.7(5) . . ?
O1 C1 C2 116.9(4) . . ?
O2 C1 C2 117.3(4) . . ?
C9 C2 C3 117.5(4) . . ?
C9 C2 C1 117.0(4) . . ?
C3 C2 C1 125.5(4) . . ?
C5 C3 C2 120.7(4) . . ?
C5 C3 C4 117.0(4) . . ?
C2 C3 C4 122.1(4) . . ?
O4 C4 O3 124.6(5) . . ?
O4 C4 C3 122.4(5) . . ?
O3 C4 C3 112.9(4) . . ?
C3 C5 C6 120.3(4) . . ?
C3 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C8 C6 C5 119.4(4) . . ?
C8 C6 C7 118.5(4) . . ?
C5 C6 C7 121.8(4) . . ?
O6 C7 O5 125.7(4) . . ?
O6 C7 C6 118.2(4) . . ?
O5 C7 C6 116.0(4) . . ?
C9 C8 C6 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
C6 C8 H8 120.1 . . ?
C8 C9 O7 123.1(4) . . ?
C8 C9 C2 122.0(4) . . ?
O7 C9 C2 114.8(4) . . ?
C17 C10 C11 121.0(5) . . ?
C17 C10 O7 121.3(5) . . ?
C11 C10 O7 117.6(5) . . ?
C10 C11 C12 121.2(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C14 118.1(5) . . ?
C11 C12 C13 113.2(5) . . ?
C14 C12 C13 128.7(5) . . ?
O8 C13 O9 121.0(6) . . ?
O8 C13 C12 119.0(6) . . ?
O9 C13 C12 120.0(6) . . ?
C16 C14 C12 119.3(5) . . ?
C16 C14 C15 113.4(5) . . ?
C12 C14 C15 127.2(5) . . ?
O11 C15 O10 122.7(5) . . ?
O11 C15 C14 117.4(5) . . ?
O10 C15 C14 119.9(5) . . ?
C17 C16 C14 121.6(5) . . ?
C17 C16 H16 119.2 . . ?
C14 C16 H16 119.2 . . ?
C10 C17 C16 118.7(5) . . ?
C10 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 N1 109.8(5) . . ?
C19 C18 H18 125.1 . . ?
N1 C18 H18 125.1 . . ?
C18 C19 N2 106.9(5) . . ?
C18 C19 H19 126.6 . . ?
N2 C19 H19 126.6 . . ?
N1 C20 N2 111.9(5) . . ?
N1 C20 H20 124.1 . . ?
N2 C20 H20 124.1 . . ?
C22 C21 C26 119.1(5) . . ?
C22 C21 N2 119.9(5) . . ?
C26 C21 N2 121.0(5) . . ?
C21 C22 C23 120.5(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 N3 119.9(4) . . ?
C25 C24 N3 120.4(5) . . ?
C26 C25 C24 120.0(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C21 C26 C25 120.8(5) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N4 C27 N3 111.3(5) . . ?
N4 C27 H27 124.3 . . ?
N3 C27 H27 124.3 . . ?
C27 N4 C28 105.9(4) . . ?
C27 N4 Cu1 126.0(4) . 1_556 ?
C28 N4 Cu1 128.1(4) . 1_556 ?
C28 C29 N3 106.9(5) . . ?
C28 C29 H29 126.6 . . ?
N3 C29 H29 126.6 . . ?
N5 C30 N6 110.5(6) . . ?
N5 C30 H30 124.7 . . ?
N6 C30 H30 124.7 . . ?
C32 C31 N5 109.2(6) . . ?
C32 C31 H31 125.4 . . ?
N5 C31 H31 125.4 . . ?
C31 C32 N6 106.9(6) . . ?
C31 C32 H32 126.5 . . ?
N6 C32 H32 126.5 . . ?
C34 C33 C35 120.8(6) . 2_767 ?
C34 C33 N6 119.6(6) . . ?
C35 C33 N6 119.5(6) 2_767 . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C35 C34 119.1(6) 2_767 . ?
C33 C35 H35 120.4 2_767 . ?
C34 C35 H35 120.4 . . ?
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 O5 1.965(3) 1_455 ?
Cu1 O1 1.997(3) . ?
Cu1 N1 2.006(4) . ?
Cu1 N4 2.012(4) 1_554 ?
Cu1 O6 2.317(4) 2_776 ?
Cu2 O12 1.933(4) 2_766 ?
Cu2 O12 1.933(4) . ?
Cu2 N5 1.998(5) . ?
Cu2 N5 1.999(5) 2_766 ?
O1 C1 1.246(6) . ?
O2 C1 1.255(6) . ?
O3 C4 1.303(6) . ?
O3 H3 0.8200 . ?
O4 C4 1.207(6) . ?
O5 C7 1.271(6) . ?
O6 C7 1.239(6) . ?
O7 C10 1.381(6) . ?
O7 C9 1.388(6) . ?
O8 C13 1.240(8) . ?
O9 C13 1.289(8) . ?
O10 C15 1.281(7) . ?
O10 H10 0.8200 . ?
O11 C15 1.228(7) . ?
O12 H12A 0.8516 . ?
O12 H12B 0.8200 . ?
O13 H13A 0.8200 . ?
O13 H13B 0.8202 . ?
O14 H14A 0.8654 . ?
O14 H14B 0.7377 . ?
N1 C20 1.312(6) . ?
N1 C18 1.378(7) . ?
N2 C20 1.350(6) . ?
N2 C19 1.385(7) . ?
N2 C21 1.426(6) . ?
N3 C27 1.343(6) . ?
N3 C29 1.371(7) . ?
N3 C24 1.439(6) . ?
C28 C29 1.343(8) . ?
C28 N4 1.362(7) . ?
N5 C30 1.307(8) . ?
N5 C31 1.371(8) . ?
N6 C30 1.349(8) . ?
N6 C32 1.384(9) . ?
N6 C33 1.426(8) . ?
C1 C2 1.521(6) . ?
C2 C9 1.398(6) . ?
C2 C3 1.402(6) . ?
C3 C5 1.389(7) . ?
C3 C4 1.501(7) . ?
C5 C6 1.393(7) . ?
C5 H5 0.9300 . ?
C6 C8 1.388(6) . ?
C6 C7 1.511(6) . ?
C8 C9 1.376(6) . ?
C8 H8 0.9300 . ?
C10 C17 1.370(7) . ?
C10 C11 1.379(8) . ?
C11 C12 1.397(7) . ?
C11 H11 0.9300 . ?
C12 C14 1.407(8) . ?
C12 C13 1.513(8) . ?
C14 C16 1.390(8) . ?
C14 C15 1.517(7) . ?
C16 C17 1.389(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.335(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 C26 1.378(8) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(7) . ?
C25 C26 1.378(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.317(6) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.329(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.382(9) . ?
C33 C35 1.382(10) 2_767 ?
C34 C35 1.386(9) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
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
_geom_hbond_publ_flag
O14 H14B O2 0.74 2.13 2.841(6) 161.2 . yes
O14 H14A O10 0.87 2.03 2.880(7) 167.1 1_556 yes
O13 H13B O14 0.82 2.01 2.776(7) 155.7 . yes
O13 H13A O8 0.82 2.00 2.809(7) 169.7 2_666 yes
O12 H12B O2 0.82 1.87 2.636(6) 156.1 2_766 yes
O12 H12A O13 0.85 1.85 2.639(6) 153.5 1_655 yes
O10 H10 O9 0.82 1.57 2.386(7) 177.1 . yes
O3 H3 O11 0.82 1.70 2.514(5) 170.5 1_556 yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 O2 -11.1(7) . . . . ?
Cu1 O1 C1 C2 165.9(3) . . . . ?
O1 C1 C2 C9 -78.3(5) . . . . ?
O2 C1 C2 C9 98.9(5) . . . . ?
O1 C1 C2 C3 103.9(5) . . . . ?
O2 C1 C2 C3 -78.8(6) . . . . ?
C9 C2 C3 C5 -1.6(7) . . . . ?
C1 C2 C3 C5 176.1(4) . . . . ?
C9 C2 C3 C4 173.4(4) . . . . ?
C1 C2 C3 C4 -8.9(7) . . . . ?
C5 C3 C4 O4 -7.9(7) . . . . ?
C2 C3 C4 O4 177.0(5) . . . . ?
C5 C3 C4 O3 168.6(5) . . . . ?
C2 C3 C4 O3 -6.6(7) . . . . ?
C2 C3 C5 C6 3.9(7) . . . . ?
C4 C3 C5 C6 -171.3(4) . . . . ?
C3 C5 C6 C8 -2.7(7) . . . . ?
C3 C5 C6 C7 171.1(4) . . . . ?
Cu1 O6 C7 O5 -94.5(6) 2_776 . . . ?
Cu1 O6 C7 C6 81.9(6) 2_776 . . . ?
Cu1 O5 C7 O6 5.6(7) 1_655 . . . ?
Cu1 O5 C7 C6 -170.9(3) 1_655 . . . ?
C8 C6 C7 O6 16.5(7) . . . . ?
C5 C6 C7 O6 -157.4(5) . . . . ?
C8 C6 C7 O5 -166.7(4) . . . . ?
C5 C6 C7 O5 19.4(7) . . . . ?
C5 C6 C8 C9 -0.8(7) . . . . ?
C7 C6 C8 C9 -174.8(4) . . . . ?
C6 C8 C9 O7 -179.2(4) . . . . ?
C6 C8 C9 C2 3.1(7) . . . . ?
C10 O7 C9 C8 29.7(7) . . . . ?
C10 O7 C9 C2 -152.5(4) . . . . ?
C3 C2 C9 C8 -1.9(7) . . . . ?
C1 C2 C9 C8 -179.9(4) . . . . ?
C3 C2 C9 O7 -179.8(4) . . . . ?
C1 C2 C9 O7 2.3(6) . . . . ?
C9 O7 C10 C17 -85.1(6) . . . . ?
C9 O7 C10 C11 99.0(5) . . . . ?
C17 C10 C11 C12 -2.7(8) . . . . ?
O7 C10 C11 C12 173.2(4) . . . . ?
C10 C11 C12 C14 2.5(8) . . . . ?
C10 C11 C12 C13 -177.2(5) . . . . ?
C11 C12 C13 O8 -15.5(8) . . . . ?
C14 C12 C13 O8 164.8(6) . . . . ?
C11 C12 C13 O9 165.1(5) . . . . ?
C14 C12 C13 O9 -14.6(9) . . . . ?
C11 C12 C14 C16 -0.2(7) . . . . ?
C13 C12 C14 C16 179.5(5) . . . . ?
C11 C12 C14 C15 179.3(5) . . . . ?
C13 C12 C14 C15 -1.0(9) . . . . ?
C16 C14 C15 O11 18.5(7) . . . . ?
C12 C14 C15 O11 -161.0(6) . . . . ?
C16 C14 C15 O10 -160.6(5) . . . . ?
C12 C14 C15 O10 19.9(8) . . . . ?
C12 C14 C16 C17 -2.0(8) . . . . ?
C15 C14 C16 C17 178.4(5) . . . . ?
C11 C10 C17 C16 0.4(8) . . . . ?
O7 C10 C17 C16 -175.3(4) . . . . ?
C14 C16 C17 C10 1.9(8) . . . . ?
C20 N1 C18 C19 0.5(8) . . . . ?
Cu1 N1 C18 C19 -171.4(5) . . . . ?
N1 C18 C19 N2 -0.8(8) . . . . ?
C20 N2 C19 C18 0.7(7) . . . . ?
C21 N2 C19 C18 177.3(5) . . . . ?
C18 N1 C20 N2 -0.1(6) . . . . ?
Cu1 N1 C20 N2 171.4(3) . . . . ?
C19 N2 C20 N1 -0.4(6) . . . . ?
C21 N2 C20 N1 -176.9(5) . . . . ?
C20 N2 C21 C22 -169.1(5) . . . . ?
C19 N2 C21 C22 15.1(8) . . . . ?
C20 N2 C21 C26 12.0(8) . . . . ?
C19 N2 C21 C26 -163.8(6) . . . . ?
C26 C21 C22 C23 3.9(8) . . . . ?
N2 C21 C22 C23 -175.0(5) . . . . ?
C21 C22 C23 C24 -1.6(8) . . . . ?
C22 C23 C24 C25 -1.7(8) . . . . ?
C22 C23 C24 N3 176.0(5) . . . . ?
C27 N3 C24 C23 17.8(8) . . . . ?
C29 N3 C24 C23 -153.3(5) . . . . ?
C27 N3 C24 C25 -164.5(5) . . . . ?
C29 N3 C24 C25 24.4(8) . . . . ?
C23 C24 C25 C26 2.7(9) . . . . ?
N3 C24 C25 C26 -175.0(5) . . . . ?
C22 C21 C26 C25 -2.9(9) . . . . ?
N2 C21 C26 C25 176.0(5) . . . . ?
C24 C25 C26 C21 -0.4(9) . . . . ?
C29 N3 C27 N4 -0.2(6) . . . . ?
C24 N3 C27 N4 -172.8(4) . . . . ?
N3 C27 N4 C28 0.4(6) . . . . ?
N3 C27 N4 Cu1 -178.7(3) . . . 1_556 ?
C29 C28 N4 C27 -0.4(7) . . . . ?
C29 C28 N4 Cu1 178.6(4) . . . 1_556 ?
N4 C28 C29 N3 0.3(7) . . . . ?
C27 N3 C29 C28 -0.1(6) . . . . ?
C24 N3 C29 C28 172.4(5) . . . . ?
C31 N5 C30 N6 -1.5(7) . . . . ?
Cu2 N5 C30 N6 177.1(4) . . . . ?
C32 N6 C30 N5 1.7(7) . . . . ?
C33 N6 C30 N5 -176.1(6) . . . . ?
C30 N5 C31 C32 0.7(8) . . . . ?
Cu2 N5 C31 C32 -178.0(5) . . . . ?
N5 C31 C32 N6 0.3(8) . . . . ?
C30 N6 C32 C31 -1.2(7) . . . . ?
C33 N6 C32 C31 176.6(6) . . . . ?
C30 N6 C33 C34 -141.9(7) . . . . ?
C32 N6 C33 C34 40.7(9) . . . . ?
C30 N6 C33 C35 40.1(9) . . . 2_767 ?
C32 N6 C33 C35 -137.3(7) . . . 2_767 ?
C35 C33 C34 C35 -1.0(11) 2_767 . . . ?
N6 C33 C34 C35 -179.0(6) . . . . ?
C33 C34 C35 C33 1.0(11) . . . 2_767 ?
