#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220452.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_7220452
loop_
_publ_author_name
'Wang, Xiao-Jun'
'Li, Jian'
'Li, Qiu-Yan'
'Li, Pei-Zhou'
'Lu, Han'
'Lao, Qianying'
'Ni, Rui'
'Shi, Yanhui'
'Zhao, Yanli'
_publ_section_title
;
 A urea decorated (3,24)-connected rht-type metal--organic framework
 exhibiting high gas uptake capability and catalytic activity
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4632
_journal_paper_doi               10.1039/C5CE00625B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C36 H18 Cu3 N9 O15'
_chemical_formula_weight         1007.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-26 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   31.4206(3)
_cell_length_b                   31.4206(3)
_cell_length_c                   44.8239(5)
_cell_measurement_temperature    293(2)
_cell_volume                     44252.6(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6613
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            72811
_diffrn_reflns_theta_full        72.96
_diffrn_reflns_theta_max         72.96
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         21401
_refine_ls_number_restraints     744
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1264P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                16849
_reflns_number_total             22413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00625b2.cif
_cod_data_source_block           130728a-wx_sqd
_cod_depositor_comments          'Adding full bibliography for 7220452.cif.'
_cod_original_cell_volume        44252.7(8)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7220452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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
O5 O 0.90950(7) 0.79963(6) 0.10787(5) 0.0499(5) Uani 1 1 d U
O6 O 0.87708(7) 0.75838(6) 0.14185(5) 0.0495(5) Uani 1 1 d U
C5 C 0.89843(9) 0.76417(9) 0.11826(6) 0.0418(6) Uani 1 1 d U
C4 C 0.91244(10) 0.72530(9) 0.10152(6) 0.0451(6) Uani 1 1 d U
C6 C 0.89748(12) 0.68574(10) 0.10978(8) 0.0625(9) Uani 1 1 d U
H6 H 0.8786 0.6830 0.1256 0.075 Uiso 1 1 calc R
C7 C 0.91113(15) 0.64990(11) 0.09406(9) 0.0735(11) Uani 1 1 d U
N1 N 0.89503(16) 0.60887(9) 0.10116(10) 0.1057(14) Uani 1 1 d U
C9 C 0.86656(18) 0.59729(12) 0.12206(11) 0.0956(15) Uani 1 1 d U
H9 H 0.8531 0.6153 0.1355 0.115 Uiso 1 1 calc R
Cu3 Cu 0.640131(11) 0.694084(11) 0.332382(7) 0.03151(11) Uani 1 1 d .
Cu4 Cu 0.605061(11) 0.645912(11) 0.373916(7) 0.03207(11) Uani 1 1 d .
O10 O 0.65298(7) 0.63951(6) 0.31323(5) 0.0509(5) Uani 1 1 d U
O3 O 1.00593(7) 0.66400(6) 0.03034(4) 0.0492(5) Uani 1 1 d U
O9 O 0.62575(7) 0.59863(6) 0.34937(4) 0.0490(5) Uani 1 1 d U
O11 O 0.65032(7) 0.44537(6) 0.34883(5) 0.0487(5) Uani 1 1 d U
O12 O 0.69320(7) 0.41697(6) 0.31449(5) 0.0481(5) Uani 1 1 d U
O4 O 0.99666(7) 0.73474(6) 0.03076(5) 0.0495(5) Uani 1 1 d U
O8 O 0.57585(13) 0.60753(12) 0.40783(8) 0.1063(12) Uani 1 1 d U
H8 H 0.5533 0.6185 0.4130 0.159 Uiso 1 1 calc R
O7 O 0.66734(11) 0.73433(11) 0.29870(7) 0.0898(10) Uani 1 1 d U
H7 H 0.6907 0.7250 0.2938 0.135 Uiso 1 1 calc R
N7 N 0.81482(15) 0.34745(9) 0.12117(9) 0.0995(13) Uani 1 1 d U
C3 C 0.94140(9) 0.72935(9) 0.07833(6) 0.0434(6) Uani 1 1 d U
H3 H 0.9510 0.7561 0.0726 0.052 Uiso 1 1 calc R
C22 C 0.65756(9) 0.52554(9) 0.32353(6) 0.0431(6) Uani 1 1 d U
H22 H 0.6422 0.5230 0.3412 0.052 Uiso 1 1 calc R
C21 C 0.66232(10) 0.56506(9) 0.31040(6) 0.0456(6) Uani 1 1 d U
C23 C 0.67565(10) 0.48943(9) 0.31044(6) 0.0455(6) Uani 1 1 d U
C25 C 0.67285(9) 0.44732(8) 0.32564(6) 0.0409(5) Uani 1 1 d U
C2 C 0.95586(10) 0.69356(9) 0.06374(6) 0.0462(6) Uani 1 1 d U
N4 N 0.72621(16) 0.53874(10) 0.24402(9) 0.1005(13) Uani 1 1 d U
C8 C 0.94085(12) 0.65311(10) 0.07150(8) 0.0616(9) Uani 1 1 d U
H8A H 0.9507 0.6290 0.0617 0.074 Uiso 1 1 calc R
C30 C 0.85502(13) 0.31508(9) 0.08073(8) 0.0616(9) Uani 1 1 d U
H30 H 0.8600 0.3418 0.0725 0.074 Uiso 1 1 calc R
C20 C 0.68450(13) 0.56916(10) 0.28377(7) 0.0609(9) Uani 1 1 d U
H20 H 0.6872 0.5956 0.2747 0.073 Uiso 1 1 calc R
C26 C 0.64537(9) 0.60427(9) 0.32558(6) 0.0428(6) Uani 1 1 d U
C1 C 0.98888(9) 0.69761(9) 0.03975(6) 0.0426(6) Uani 1 1 d U
C29 C 0.83041(14) 0.31112(10) 0.10628(8) 0.0679(10) Uani 1 1 d U
C34 C 0.82320(13) 0.27146(10) 0.11875(7) 0.0600(9) Uani 1 1 d U
H34 H 0.8071 0.2690 0.1361 0.072 Uiso 1 1 calc R
C24 C 0.69799(12) 0.49338(9) 0.28375(8) 0.0598(9) Uani 1 1 d U
H24 H 0.7098 0.4695 0.2746 0.072 Uiso 1 1 calc R
C19 C 0.70246(14) 0.53343(10) 0.27092(8) 0.0697(10) Uani 1 1 d U
C17 C 0.7631(2) 0.53042(12) 0.20340(12) 0.1062(16) Uani 1 1 d U
C18 C 0.74267(18) 0.50985(12) 0.22557(10) 0.0917(14) Uani 1 1 d U
H18 H 0.7404 0.4805 0.2276 0.110 Uiso 1 1 calc R
C27 C 0.8039(2) 0.41112(12) 0.13887(12) 0.1105(17) Uani 1 1 d U
C14 C 0.78378(19) 0.47134(12) 0.17058(11) 0.1053(17) Uani 1 1 d U
H14 H 0.7666 0.4530 0.1815 0.126 Uiso 1 1 calc R
C12 C 0.8113(2) 0.54169(12) 0.16133(11) 0.1050(17) Uani 1 1 d U
H12 H 0.8116 0.5706 0.1658 0.126 Uiso 1 1 calc R
C28 C 0.82691(18) 0.38841(11) 0.11897(11) 0.0950(15) Uani 1 1 d U
H28 H 0.8474 0.3992 0.1061 0.114 Uiso 1 1 calc R
C15 C 0.8074(2) 0.45608(12) 0.14649(12) 0.1052(16) Uani 1 1 d U
C10 C 0.8611(2) 0.55432(13) 0.11990(13) 0.1130(17) Uani 1 1 d U
C13 C 0.7861(2) 0.51403(12) 0.17808(11) 0.1025(16) Uani 1 1 d U
C16 C 0.83314(19) 0.48392(12) 0.13000(11) 0.1032(17) Uani 1 1 d U
H16 H 0.8484 0.4738 0.1137 0.124 Uiso 1 1 calc R
C11 C 0.8359(2) 0.52629(12) 0.13796(12) 0.1038(16) Uani 1 1 d U
C36 C 0.90128(9) 0.28369(8) 0.04094(5) 0.0402(5) Uani 1 1 d U
C31 C 0.87219(10) 0.27922(9) 0.06748(6) 0.0457(6) Uani 1 1 d U
C32 C 0.86468(10) 0.23901(9) 0.07963(6) 0.0439(6) Uani 1 1 d U
H32 H 0.8760 0.2148 0.0706 0.053 Uiso 1 1 calc R
C33 C 0.84009(10) 0.23545(9) 0.10537(6) 0.0467(6) Uani 1 1 d U
O16 O 0.90739(7) 0.32087(6) 0.03130(4) 0.0482(5) Uani 1 1 d U
Cu1 Cu 1.038858(16) 0.748633(14) 0.0000 0.03147(12) Uani 1 2 d S
Cu2 Cu 1.051117(16) 0.665476(14) 0.0000 0.03065(12) Uani 1 2 d S
O15 O 0.91735(7) 0.25042(6) 0.03087(4) 0.0476(5) Uani 1 1 d U
C35 C 0.83413(9) 0.19276(8) 0.12005(6) 0.0421(6) Uani 1 1 d U
O14 O 0.85132(7) 0.16150(6) 0.10736(5) 0.0514(5) Uani 1 1 d U
O13 O 0.81312(7) 0.19171(6) 0.14343(4) 0.0500(5) Uani 1 1 d U
O2 O 1.06406(17) 0.59833(11) 0.0000 0.0839(12) Uani 1 2 d SU
H2 H 1.0812 0.5928 -0.0132 0.126 Uiso 0.50 1 calc PR
O1 O 1.0274(2) 0.81614(12) 0.0000 0.1074(17) Uani 1 2 d SU
H1 H 1.0235 0.8243 0.0172 0.161 Uiso 0.50 1 calc PR
N3 N 0.8856(3) 0.54149(19) 0.09817(17) 0.178(2) Uani 1 1 d U
N2 N 0.9029(3) 0.57604(19) 0.08436(17) 0.179(2) Uani 1 1 d U
N9 N 0.7810(2) 0.38374(17) 0.15360(16) 0.167(2) Uani 1 1 d U
N6 N 0.7604(3) 0.5703(2) 0.20979(16) 0.177(2) Uani 1 1 d U
N8 N 0.7883(2) 0.34446(17) 0.14337(15) 0.164(2) Uani 1 1 d U
N5 N 0.7368(3) 0.57617(18) 0.23467(15) 0.175(2) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C5 O5 Cu4 123.91(17) . 13_665
C5 O6 Cu3 121.86(18) . 13_665
O5 C5 O6 125.7(3) . .
O5 C5 C4 117.1(2) . .
O6 C5 C4 117.2(2) . .
C6 C4 C3 120.5(3) . .
C6 C4 C5 120.0(2) . .
C3 C4 C5 119.5(2) . .
C4 C6 C7 119.1(3) . .
C8 C7 C6 121.3(3) . .
C8 C7 N1 118.1(3) . .
C6 C7 N1 120.6(3) . .
N2 N1 C9 108.4(4) . .
N2 N1 C7 121.4(4) . .
C9 N1 C7 129.6(3) . .
N1 C9 C10 107.5(3) . .
O10 Cu3 O13 88.33(10) . 14_565
O10 Cu3 O6 168.46(8) . 13_665
O13 Cu3 O6 89.44(10) 14_565 13_665
O10 Cu3 O12 89.83(10) . 2_655
O13 Cu3 O12 167.79(8) 14_565 2_655
O6 Cu3 O12 89.96(10) 13_665 2_655
O10 Cu3 O7 97.20(12) . .
O13 Cu3 O7 97.33(12) 14_565 .
O6 Cu3 O7 94.32(12) 13_665 .
O12 Cu3 O7 94.87(11) 2_655 .
O10 Cu3 Cu4 83.87(6) . .
O13 Cu3 Cu4 83.63(6) 14_565 .
O6 Cu3 Cu4 84.63(6) 13_665 .
O12 Cu3 Cu4 84.18(6) 2_655 .
O7 Cu3 Cu4 178.58(10) . .
O11 Cu4 O5 89.34(10) 2_655 13_665
O11 Cu4 O9 89.98(10) 2_655 .
O5 Cu4 O9 167.95(8) 13_665 .
O11 Cu4 O14 167.99(8) 2_655 14_565
O5 Cu4 O14 89.65(10) 13_665 14_565
O9 Cu4 O14 88.51(10) . 14_565
O11 Cu4 O8 95.78(13) 2_655 .
O5 Cu4 O8 95.52(13) 13_665 .
O9 Cu4 O8 96.52(13) . .
O14 Cu4 O8 96.22(13) 14_565 .
O11 Cu4 Cu3 83.79(6) 2_655 .
O5 Cu4 Cu3 83.69(6) 13_665 .
O9 Cu4 Cu3 84.28(6) . .
O14 Cu4 Cu3 84.21(6) 14_565 .
O8 Cu4 Cu3 179.10(12) . .
C26 O10 Cu3 122.49(18) . .
C1 O3 Cu2 121.32(17) . .
C26 O9 Cu4 122.51(18) . .
C25 O11 Cu4 123.78(18) . 4_565
C25 O12 Cu3 122.67(18) . 4_565
C1 O4 Cu1 124.24(18) . .
N8 N7 C28 107.8(4) . .
N8 N7 C29 121.7(3) . .
C28 N7 C29 129.9(3) . .
C2 C3 C4 119.8(3) . .
C21 C22 C23 120.4(2) . .
C22 C21 C20 120.3(3) . .
C22 C21 C26 120.3(2) . .
C20 C21 C26 119.4(3) . .
C24 C23 C22 119.5(3) . .
C24 C23 C25 120.1(3) . .
C22 C23 C25 120.3(2) . .
O12 C25 O11 125.4(3) . .
O12 C25 C23 117.6(2) . .
O11 C25 C23 117.0(2) . .
C3 C2 C8 120.8(3) . .
C3 C2 C1 120.0(3) . .
C8 C2 C1 119.2(3) . .
N5 N4 C18 108.6(3) . .
N5 N4 C19 121.0(4) . .
C18 N4 C19 130.3(3) . .
C7 C8 C2 118.5(3) . .
C31 C30 C29 119.9(3) . .
C19 C20 C21 119.2(3) . .
O9 C26 O10 126.5(3) . .
O9 C26 C21 116.5(2) . .
O10 C26 C21 117.0(2) . .
O3 C1 O4 126.1(2) . .
O3 C1 C2 117.7(2) . .
O4 C1 C2 116.3(2) . .
C34 C29 C30 120.3(3) . .
C34 C29 N7 118.7(3) . .
C30 C29 N7 120.8(3) . .
C29 C34 C33 119.8(3) . .
C19 C24 C23 119.1(3) . .
C20 C19 C24 121.4(3) . .
C20 C19 N4 118.1(3) . .
C24 C19 N4 120.5(3) . .
N6 C17 C18 105.7(4) . .
N6 C17 C13 123.8(4) . .
C18 C17 C13 130.4(4) . .
N4 C18 C17 108.4(3) . .
N9 C27 C28 106.3(4) . .
N9 C27 C15 124.3(4) . .
C28 C27 C15 128.7(4) . .
C13 C14 C15 119.6(3) . .
C11 C12 C13 120.3(4) . .
N7 C28 C27 107.8(3) . .
C14 C15 C16 120.0(4) . .
C14 C15 C27 118.3(3) . .
C16 C15 C27 121.7(3) . .
N3 C10 C9 106.6(4) . .
N3 C10 C11 123.8(4) . .
C9 C10 C11 129.5(4) . .
C14 C13 C12 120.1(3) . .
C14 C13 C17 120.8(3) . .
C12 C13 C17 119.0(3) . .
C11 C16 C15 120.1(3) . .
C16 C11 C12 119.7(4) . .
C16 C11 C10 118.7(4) . .
C12 C11 C10 121.3(4) . .
O15 C36 O16 126.3(2) . .
O15 C36 C31 117.0(2) . .
O16 C36 C31 116.7(2) . .
C30 C31 C32 120.3(3) . .
C30 C31 C36 120.0(2) . .
C32 C31 C36 119.7(2) . .
C33 C32 C31 119.3(3) . .
C34 C33 C32 120.3(3) . .
C34 C33 C35 119.4(2) . .
C32 C33 C35 120.2(3) . .
C36 O16 Cu2 123.30(18) . 9_765
O15 Cu1 O15 90.32(13) 3_765 9_765
O15 Cu1 O4 167.98(9) 3_765 11
O15 Cu1 O4 88.94(10) 9_765 11
O15 Cu1 O4 88.94(10) 3_765 .
O15 Cu1 O4 167.98(9) 9_765 .
O4 Cu1 O4 89.29(14) 11 .
O15 Cu1 O1 95.89(14) 3_765 .
O15 Cu1 O1 95.89(14) 9_765 .
O4 Cu1 O1 96.12(14) 11 .
O4 Cu1 O1 96.12(14) . .
O15 Cu1 Cu2 84.97(6) 3_765 .
O15 Cu1 Cu2 84.97(6) 9_765 .
O4 Cu1 Cu2 83.02(6) 11 .
O4 Cu1 Cu2 83.02(6) . .
O1 Cu1 Cu2 178.78(19) . .
O16 Cu2 O16 91.27(13) 3_765 9_765
O16 Cu2 O3 168.25(9) 3_765 11
O16 Cu2 O3 89.45(9) 9_765 11
O16 Cu2 O3 89.45(9) 3_765 .
O16 Cu2 O3 168.25(9) 9_765 .
O3 Cu2 O3 87.49(14) 11 .
O16 Cu2 O2 95.10(11) 3_765 .
O16 Cu2 O2 95.10(11) 9_765 .
O3 Cu2 O2 96.52(12) 11 .
O3 Cu2 O2 96.52(12) . .
O16 Cu2 Cu1 83.14(6) 3_765 .
O16 Cu2 Cu1 83.14(6) 9_765 .
O3 Cu2 Cu1 85.30(6) 11 .
O3 Cu2 Cu1 85.30(6) . .
O2 Cu2 Cu1 177.47(14) . .
C36 O15 Cu1 122.00(17) . 9_765
O13 C35 O14 126.2(3) . .
O13 C35 C33 117.4(2) . .
O14 C35 C33 116.4(2) . .
C35 O14 Cu4 122.09(18) . 16_645
C35 O13 Cu3 123.42(19) . 16_645
C10 N3 N2 109.2(5) . .
N1 N2 N3 107.0(5) . .
C27 N9 N8 110.0(5) . .
C17 N6 N5 110.7(5) . .
N7 N8 N9 107.8(5) . .
N4 N5 N6 106.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 C5 1.257(3) .
O5 Cu4 1.950(2) 13_665
O6 C5 1.266(3) .
O6 Cu3 1.9641(19) 13_665
C5 C4 1.499(4) .
C4 C6 1.380(4) .
C4 C3 1.387(4) .
C6 C7 1.396(4) .
C7 C8 1.380(4) .
C7 N1 1.421(4) .
N1 N2 1.301(6) .
N1 C9 1.346(5) .
C9 C10 1.364(5) .
Cu3 O10 1.9595(19) .
Cu3 O13 1.963(2) 14_565
Cu3 O6 1.9641(19) 13_665
Cu3 O12 1.9652(19) 2_655
Cu3 O7 2.147(2) .
Cu3 Cu4 2.6403(5) .
Cu4 O11 1.948(2) 2_655
Cu4 O5 1.950(2) 13_665
Cu4 O9 1.9598(19) .
Cu4 O14 1.964(2) 14_565
Cu4 O8 2.147(2) .
O10 C26 1.261(3) .
O3 C1 1.257(3) .
O3 Cu2 1.9666(19) .
O9 C26 1.244(3) .
O11 C25 1.259(3) .
O11 Cu4 1.948(2) 4_565
O12 C25 1.252(3) .
O12 Cu3 1.9652(19) 4_565
O4 C1 1.258(3) .
O4 Cu1 1.9619(19) .
N7 N8 1.301(6) .
N7 C28 1.346(5) .
N7 C29 1.410(4) .
C3 C2 1.378(4) .
C22 C21 1.382(4) .
C22 C23 1.398(4) .
C21 C20 1.388(4) .
C21 C26 1.505(4) .
C23 C24 1.393(4) .
C23 C25 1.491(4) .
C2 C8 1.400(4) .
C2 C1 1.500(4) .
N4 N5 1.292(6) .
N4 C18 1.333(5) .
N4 C19 1.428(4) .
C30 C31 1.383(4) .
C30 C29 1.387(4) .
C20 C19 1.382(4) .
C29 C34 1.385(4) .
C34 C33 1.386(4) .
C24 C19 1.391(4) .
C17 N6 1.288(7) .
C17 C18 1.349(5) .
C17 C13 1.439(5) .
C27 N9 1.300(7) .
C27 C28 1.353(5) .
C27 C15 1.458(5) .
C14 C13 1.385(5) .
C14 C15 1.395(5) .
C12 C11 1.390(5) .
C12 C13 1.395(5) .
C15 C16 1.402(5) .
C10 N3 1.304(7) .
C10 C11 1.435(5) .
C16 C11 1.381(5) .
C36 O15 1.246(3) .
C36 O16 1.260(3) .
C36 C31 1.507(4) .
C31 C32 1.396(4) .
C32 C33 1.393(4) .
C33 C35 1.506(4) .
O16 Cu2 1.9628(19) 9_765
Cu1 O15 1.9517(19) 3_765
Cu1 O15 1.9517(19) 9_765
Cu1 O4 1.9619(19) 11
Cu1 O1 2.151(4) .
Cu1 Cu2 2.6411(6) .
Cu2 O16 1.9628(19) 3_765
Cu2 O16 1.9628(19) 9_765
Cu2 O3 1.9666(19) 11
Cu2 O2 2.149(3) .
O15 Cu1 1.9517(19) 9_765
C35 O13 1.239(3) .
C35 O14 1.257(3) .
O14 Cu4 1.964(2) 16_645
O13 Cu3 1.963(2) 16_645
N3 N2 1.364(7) .
N9 N8 1.337(7) .
N6 N5 1.353(7) .
