#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/10/4001075.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_4001075
loop_
_publ_author_name
'Kanoo, Prakash'
'Matsuda, Ryotaro'
'Higuchi, Masakazu'
'Kitagawa, Susumu'
'Maji, Tapas Kumar'
_publ_section_title
;
 New Interpenetrated Copper Coordination Polymer Frameworks having Porous
 Properties
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5860
_journal_paper_doi               10.1021/cm9025683
_journal_volume                  21
_journal_year                    2009
_chemical_formula_moiety         'C34 H20 Cu2 N2 O8, C17 H10 Cu N O4'
_chemical_formula_sum            'C51 H30 Cu3 N3 O12'
_chemical_formula_weight         1067.40
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.22(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.250(10)
_cell_length_b                   19.467(9)
_cell_length_c                   14.031(12)
_cell_measurement_temperature    233(2)
_cell_volume                     4692(5)
_computing_cell_refinement       Rigaku
_computing_data_collection       'Rigaku Mercury diffractometer'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10299
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.8632
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0994
_reflns_number_gt                8268
_reflns_number_total             10299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9025683_si_002.cif
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4001075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.50392(3) 0.18757(3) 0.40607(3) 0.01541(10) Uani 1 1 d .
Cu2 Cu 0.82579(3) 0.15420(4) 0.25519(3) 0.01733(10) Uani 1 1 d .
Cu3 Cu 0.83505(3) 0.15413(4) 0.06699(3) 0.01721(10) Uani 1 1 d .
N1 N 0.5026(2) 0.1895(4) 0.2510(2) 0.0215(7) Uani 1 1 d .
N2 N 0.8262(2) 0.1511(4) 0.4094(2) 0.0255(8) Uani 1 1 d .
N3 N 0.8329(2) 0.1523(5) 0.9126(2) 0.0263(7) Uani 1 1 d .
O1 O 0.5874(3) 0.2569(2) 0.4337(4) 0.0252(11) Uani 1 1 d .
O2 O 0.5750(3) 0.2624(2) 0.5911(4) 0.0255(11) Uani 1 1 d .
O3 O 0.9203(3) 0.6147(2) 0.5688(4) 0.0283(11) Uani 1 1 d .
O4 O 0.9233(3) 0.6186(2) 0.4091(4) 0.0318(12) Uani 1 1 d .
O5 O 0.7448(3) 0.2258(2) 0.2302(4) 0.0275(11) Uani 1 1 d .
O6 O 0.7530(3) 0.2267(2) 0.0711(4) 0.0277(11) Uani 1 1 d .
O7 O 0.4037(3) 0.5823(3) 0.2526(4) 0.0329(13) Uani 1 1 d .
O8 O 0.4152(3) 0.5843(2) 0.0949(4) 0.0311(12) Uani 1 1 d .
O9 O 0.7464(3) 0.0838(2) 0.2270(4) 0.0311(12) Uani 1 1 d .
O10 O 0.7582(3) 0.0817(3) 0.0697(4) 0.0319(12) Uani 1 1 d .
O11 O 0.4070(3) -0.2726(2) 0.2506(4) 0.0308(12) Uani 1 1 d .
O12 O 0.4151(3) -0.2744(2) 0.0918(4) 0.0304(12) Uani 1 1 d .
C1 C 0.5617(3) 0.1614(4) 0.2079(3) 0.0327(13) Uani 1 1 d .
H1 H 0.6026 0.1410 0.2454 0.039 Uiso 1 1 calc R
C2 C 0.5634(3) 0.1619(4) 0.1096(3) 0.0313(13) Uani 1 1 d .
H2 H 0.6061 0.1444 0.0817 0.038 Uiso 1 1 calc R
C3 C 0.5003(3) 0.1889(5) 0.0530(3) 0.0261(9) Uani 1 1 d .
C4 C 0.4390(3) 0.2141(4) 0.0988(3) 0.0460(16) Uani 1 1 d .
H4 H 0.3950 0.2312 0.0633 0.055 Uiso 1 1 calc R
C5 C 0.4431(3) 0.2139(4) 0.1968(3) 0.0428(15) Uani 1 1 d .
H5 H 0.4016 0.2321 0.2264 0.051 Uiso 1 1 calc R
C6 C 0.6011(4) 0.2815(3) 0.5180(5) 0.0200(13) Uani 1 1 d .
C7 C 0.6569(4) 0.3409(3) 0.5287(5) 0.0229(13) Uani 1 1 d .
C8 C 0.6638(5) 0.3800(4) 0.6136(5) 0.0351(16) Uani 1 1 d .
H8 H 0.6377 0.3666 0.6657 0.042 Uiso 1 1 calc R
C9 C 0.7089(5) 0.4371(4) 0.6187(6) 0.0428(18) Uani 1 1 d .
H9 H 0.7101 0.4642 0.6734 0.051 Uiso 1 1 calc R
C10 C 0.7536(4) 0.4568(3) 0.5452(5) 0.0261(14) Uani 1 1 d .
C11 C 0.8022(4) 0.5146(3) 0.5505(5) 0.0261(14) Uani 1 1 d .
H11 H 0.8056 0.5413 0.6057 0.031 Uiso 1 1 calc R
C12 C 0.8439(4) 0.5325(3) 0.4790(5) 0.0252(14) Uani 1 1 d .
C13 C 0.8351(5) 0.4962(4) 0.3916(6) 0.0448(19) Uani 1 1 d .
H13 H 0.8626 0.5104 0.3412 0.054 Uiso 1 1 calc R
C14 C 0.7867(5) 0.4405(4) 0.3797(5) 0.048(2) Uani 1 1 d .
H14 H 0.7798 0.4176 0.3214 0.058 Uiso 1 1 calc R
C15 C 0.7471(5) 0.4186(4) 0.4602(5) 0.0317(15) Uani 1 1 d .
C16 C 0.6962(5) 0.3601(4) 0.4523(5) 0.0335(17) Uani 1 1 d .
H16 H 0.6899 0.3353 0.3955 0.040 Uiso 1 1 calc R
C17 C 0.8988(4) 0.5925(3) 0.4868(5) 0.0220(13) Uani 1 1 d .
C18 C 0.8771(3) 0.1130(4) 0.4632(3) 0.0487(15) Uani 1 1 d .
H18 H 0.9121 0.0863 0.4326 0.058 Uiso 1 1 calc R
C19 C 0.8810(4) 0.1109(4) 0.5621(3) 0.0509(16) Uani 1 1 d .
H19 H 0.9185 0.0844 0.5968 0.061 Uiso 1 1 calc R
C20 C 0.8279(3) 0.1491(6) 0.6084(3) 0.0322(11) Uani 1 1 d .
C21 C 0.7715(3) 0.1845(5) 0.5517(3) 0.0389(13) Uani 1 1 d .
H21 H 0.7330 0.2088 0.5795 0.047 Uiso 1 1 calc R
C22 C 0.7729(3) 0.1834(4) 0.4532(3) 0.0344(12) Uani 1 1 d .
H22 H 0.7340 0.2067 0.4161 0.041 Uiso 1 1 calc R
C23 C 0.8295(3) 0.1508(6) 0.7140(3) 0.0316(10) Uani 1 1 d .
C24 C 0.8984(3) 0.1540(5) 0.7707(3) 0.0359(9) Uani 1 1 d .
H24 H 0.9455 0.1554 0.7433 0.043 Uiso 1 1 calc R
C25 C 0.8972(3) 0.1550(5) 0.8696(3) 0.0321(9) Uani 1 1 d .
H25 H 0.9444 0.1577 0.9071 0.039 Uiso 1 1 calc R
C26 C 0.7665(3) 0.1452(5) 0.8585(3) 0.0565(18) Uani 1 1 d .
H26 H 0.7210 0.1400 0.8885 0.068 Uiso 1 1 calc R
C27 C 0.7611(3) 0.1451(5) 0.7586(3) 0.0580(19) Uani 1 1 d .
H27 H 0.7131 0.1412 0.7230 0.070 Uiso 1 1 calc R
C28 C 0.7298(4) 0.2487(3) 0.1447(5) 0.0236(14) Uani 1 1 d .
C29 C 0.6775(4) 0.3093(3) 0.1350(5) 0.0256(14) Uani 1 1 d .
C30 C 0.6306(4) 0.3244(3) 0.2077(5) 0.0259(14) Uani 1 1 d .
H30 H 0.6313 0.2960 0.2610 0.031 Uiso 1 1 calc R
C31 C 0.5814(4) 0.3833(4) 0.2009(5) 0.0262(14) Uani 1 1 d .
C32 C 0.5334(5) 0.4002(4) 0.2749(5) 0.0369(15) Uani 1 1 d .
H32 H 0.5336 0.3728 0.3293 0.044 Uiso 1 1 calc R
C33 C 0.4873(5) 0.4569(4) 0.2651(5) 0.0346(15) Uani 1 1 d .
H33 H 0.4553 0.4678 0.3128 0.041 Uiso 1 1 calc R
C34 C 0.4871(4) 0.4993(3) 0.1837(5) 0.0254(14) Uani 1 1 d .
C35 C 0.5363(5) 0.4862(4) 0.1171(5) 0.0318(15) Uani 1 1 d .
H35 H 0.5386 0.5168 0.0665 0.038 Uiso 1 1 calc R
C36 C 0.5841(4) 0.4283(4) 0.1211(5) 0.0294(15) Uani 1 1 d .
C37 C 0.6345(4) 0.4121(4) 0.0522(5) 0.0372(16) Uani 1 1 d .
H37 H 0.6375 0.4420 0.0010 0.045 Uiso 1 1 calc R
C38 C 0.6797(5) 0.3547(4) 0.0562(6) 0.0385(17) Uani 1 1 d .
H38 H 0.7117 0.3454 0.0078 0.046 Uiso 1 1 calc R
C39 C 0.4325(4) 0.5594(3) 0.1756(5) 0.0251(14) Uani 1 1 d .
C40 C 0.7297(4) 0.0586(3) 0.1466(5) 0.0237(14) Uani 1 1 d .
C41 C 0.6748(4) -0.0022(3) 0.1382(5) 0.0278(15) Uani 1 1 d .
C42 C 0.6257(5) -0.0147(4) 0.2042(6) 0.0365(17) Uani 1 1 d .
H42 H 0.6234 0.0162 0.2544 0.044 Uiso 1 1 calc R
C43 C 0.5776(5) -0.0724(4) 0.2008(6) 0.0398(19) Uani 1 1 d .
C44 C 0.5224(6) -0.0853(5) 0.2661(7) 0.065(3) Uani 1 1 d .
H44 H 0.5157 -0.0526 0.3130 0.078 Uiso 1 1 calc R
C45 C 0.4781(6) -0.1432(5) 0.2640(7) 0.067(3) Uani 1 1 d .
H45 H 0.4449 -0.1514 0.3114 0.081 Uiso 1 1 calc R
C46 C 0.4834(4) -0.1908(4) 0.1884(6) 0.0327(16) Uani 1 1 d .
C47 C 0.5329(5) -0.1781(4) 0.1185(6) 0.0377(18) Uani 1 1 d .
H47 H 0.5343 -0.2083 0.0674 0.045 Uiso 1 1 calc R
C48 C 0.5821(5) -0.1189(4) 0.1238(6) 0.0335(16) Uani 1 1 d .
C49 C 0.6294(6) -0.1026(5) 0.0489(7) 0.067(3) Uani 1 1 d .
H49 H 0.6291 -0.1303 -0.0051 0.080 Uiso 1 1 calc R
C50 C 0.6752(6) -0.0452(4) 0.0583(6) 0.048(2) Uani 1 1 d .
H50 H 0.7073 -0.0346 0.0105 0.057 Uiso 1 1 calc R
C51 C 0.4305(4) -0.2516(3) 0.1781(5) 0.0266(15) Uani 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'
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
O4 Cu1 O3 87.8(3) 3_445 4_646
O4 Cu1 O1 167.6(2) 3_445 .
O3 Cu1 O1 89.81(15) 4_646 .
O4 Cu1 O2 90.73(15) 3_445 2_656
O3 Cu1 O2 168.3(2) 4_646 2_656
O1 Cu1 O2 89.1(2) . 2_656
O4 Cu1 N1 95.3(2) 3_445 .
O3 Cu1 N1 98.1(2) 4_646 .
O1 Cu1 N1 97.2(2) . .
O2 Cu1 N1 93.6(2) 2_656 .
O4 Cu1 Cu1 82.91(15) 3_445 2_656
O3 Cu1 Cu1 85.03(15) 4_646 2_656
O1 Cu1 Cu1 84.72(15) . 2_656
O2 Cu1 Cu1 83.31(15) 2_656 2_656
N1 Cu1 Cu1 176.35(11) . 2_656
O7 Cu2 O9 87.9(3) 3_545 .
O7 Cu2 O5 168.7(2) 3_545 .
O9 Cu2 O5 89.32(13) . .
O7 Cu2 O11 91.40(14) 3_545 3
O9 Cu2 O11 166.5(2) . 3
O5 Cu2 O11 88.7(2) . 3
O7 Cu2 N2 93.4(2) 3_545 .
O9 Cu2 N2 97.0(2) . .
O5 Cu2 N2 97.8(2) . .
O11 Cu2 N2 96.5(2) 3 .
O7 Cu2 Cu3 82.91(16) 3_545 .
O9 Cu2 Cu3 84.43(16) . .
O5 Cu2 Cu3 85.96(16) . .
O11 Cu2 Cu3 82.13(16) 3 .
N2 Cu2 Cu3 176.04(13) . .
O10 Cu3 O8 87.8(3) . 3_545
O10 Cu3 O12 168.7(2) . 3
O8 Cu3 O12 89.13(13) 3_545 3
O10 Cu3 O6 91.50(14) . .
O8 Cu3 O6 166.8(2) 3_545 .
O12 Cu3 O6 89.0(2) 3 .
O10 Cu3 N3 93.4(2) . 1_554
O8 Cu3 N3 97.8(2) 3_545 1_554
O12 Cu3 N3 97.8(3) 3 1_554
O6 Cu3 N3 95.3(2) . 1_554
O10 Cu3 Cu2 82.97(16) . .
O8 Cu3 Cu2 84.65(16) 3_545 .
O12 Cu3 Cu2 85.90(17) 3 .
O6 Cu3 Cu2 82.21(15) . .
N3 Cu3 Cu2 175.52(11) 1_554 .
C5 N1 C1 118.1(4) . .
C5 N1 Cu1 121.6(3) . .
C1 N1 Cu1 120.2(3) . .
C22 N2 C18 117.2(4) . .
C22 N2 Cu2 121.1(4) . .
C18 N2 Cu2 121.6(4) . .
C25 N3 C26 117.7(4) . .
C25 N3 Cu3 121.5(3) . 1_556
C26 N3 Cu3 120.8(3) . 1_556
C6 O1 Cu1 120.3(4) . .
C6 O2 Cu1 123.0(4) . 2_656
C17 O3 Cu1 124.0(4) . 4_656
C17 O4 Cu1 125.1(4) . 3
C28 O5 Cu2 119.3(4) . .
C28 O6 Cu3 124.0(4) . .
C39 O7 Cu2 125.2(5) . 3_455
C39 O8 Cu3 124.1(4) . 3_455
C40 O9 Cu2 124.2(4) . .
C40 O10 Cu3 125.2(4) . .
C51 O11 Cu2 124.1(4) . 3_445
C51 O12 Cu3 119.2(4) . 3_445
N1 C1 C2 122.0(5) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 119.1(5) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 117.6(4) . .
C4 C3 C3 122.1(5) . 2_655
C2 C3 C3 120.3(5) . 2_655
C5 C4 C3 119.6(5) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
O2 C6 O1 128.0(6) . .
O2 C6 C7 115.7(5) . .
O1 C6 C7 116.3(6) . .
C16 C7 C8 120.2(6) . .
C16 C7 C6 119.3(6) . .
C8 C7 C6 120.3(6) . .
C9 C8 C7 119.5(7) . .
C9 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C8 C9 C10 122.7(7) . .
C8 C9 H9 118.7 . .
C10 C9 H9 118.7 . .
C11 C10 C9 123.4(6) . .
C11 C10 C15 118.2(6) . .
C9 C10 C15 118.3(5) . .
C12 C11 C10 122.1(7) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C11 C12 C13 120.0(6) . .
C11 C12 C17 121.9(6) . .
C13 C12 C17 118.1(7) . .
C14 C13 C12 121.3(7) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 117.9(7) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C10 C15 C14 120.2(5) . .
C10 C15 C16 119.2(5) . .
C14 C15 C16 120.5(7) . .
C7 C16 C15 120.0(6) . .
C7 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
O3 C17 O4 122.6(6) . .
O3 C17 C12 117.9(6) . .
O4 C17 C12 119.5(6) . .
N2 C18 C19 123.7(5) . .
N2 C18 H18 118.2 . .
C19 C18 H18 118.2 . .
C20 C19 C18 118.7(5) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C21 C20 C19 117.3(4) . .
C21 C20 C23 120.9(5) . .
C19 C20 C23 121.9(4) . .
C20 C21 C22 119.4(6) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
N2 C22 C21 123.5(5) . .
N2 C22 H22 118.3 . .
C21 C22 H22 118.3 . .
C24 C23 C27 117.9(4) . .
C24 C23 C20 121.3(4) . .
C27 C23 C20 120.7(4) . .
C23 C24 C25 119.3(5) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
N3 C25 C24 123.3(4) . .
N3 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
N3 C26 C27 123.5(5) . .
N3 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
C23 C27 C26 118.1(4) . .
C23 C27 H27 120.9 . .
C26 C27 H27 120.9 . .
O6 C28 O5 128.0(6) . .
O6 C28 C29 116.4(6) . .
O5 C28 C29 115.6(6) . .
C30 C29 C38 119.9(6) . .
C30 C29 C28 119.4(6) . .
C38 C29 C28 120.5(6) . .
C29 C30 C31 120.4(6) . .
C29 C30 H30 119.8 . .
C31 C30 H30 119.8 . .
C32 C31 C30 121.3(6) . .
C32 C31 C36 119.6(5) . .
C30 C31 C36 119.0(5) . .
C33 C32 C31 119.2(7) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 121.0(7) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C35 C34 C33 119.9(6) . .
C35 C34 C39 121.9(6) . .
C33 C34 C39 118.2(7) . .
C34 C35 C36 122.3(7) . .
C34 C35 H35 118.8 . .
C36 C35 H35 118.8 . .
C35 C36 C37 124.0(6) . .
C35 C36 C31 117.8(6) . .
C37 C36 C31 118.2(5) . .
C38 C37 C36 123.3(6) . .
C38 C37 H37 118.3 . .
C36 C37 H37 118.3 . .
C37 C38 C29 119.2(7) . .
C37 C38 H38 120.4 . .
C29 C38 H38 120.4 . .
O8 C39 O7 122.8(6) . .
O8 C39 C34 118.0(6) . .
O7 C39 C34 119.1(6) . .
O9 C40 O10 122.9(6) . .
O9 C40 C41 118.1(6) . .
O10 C40 C41 119.0(6) . .
C42 C41 C50 119.8(7) . .
C42 C41 C40 121.4(6) . .
C50 C41 C40 118.8(7) . .
C41 C42 C43 122.4(7) . .
C41 C42 H42 118.8 . .
C43 C42 H42 118.8 . .
C42 C43 C44 123.9(7) . .
C42 C43 C48 117.9(6) . .
C44 C43 C48 118.1(6) . .
C45 C44 C43 123.1(8) . .
C45 C44 H44 118.4 . .
C43 C44 H44 118.4 . .
C44 C45 C46 119.0(8) . .
C44 C45 H45 120.5 . .
C46 C45 H45 120.5 . .
C47 C46 C45 120.0(7) . .
C47 C46 C51 119.1(7) . .
C45 C46 C51 120.7(7) . .
C46 C47 C48 120.7(7) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C43 C48 C49 119.6(6) . .
C43 C48 C47 118.9(6) . .
C49 C48 C47 121.2(7) . .
C50 C49 C48 118.4(8) . .
C50 C49 H49 120.8 . .
C48 C49 H49 120.8 . .
C49 C50 C41 121.4(8) . .
C49 C50 H50 119.3 . .
C41 C50 H50 119.3 . .
O11 C51 O12 128.3(6) . .
O11 C51 C46 116.0(6) . .
O12 C51 C46 115.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.936(5) 3_445
Cu1 O3 1.939(5) 4_646
Cu1 O1 1.986(4) .
Cu1 O2 1.997(4) 2_656
Cu1 N1 2.174(4) .
Cu1 Cu1 2.652(2) 2_656
Cu2 O7 1.943(5) 3_545
Cu2 O9 1.952(5) .
Cu2 O5 1.981(5) .
Cu2 O11 2.003(4) 3
Cu2 N2 2.164(4) .
Cu2 Cu3 2.660(2) .
Cu3 O10 1.938(5) .
Cu3 O8 1.953(5) 3_545
Cu3 O12 1.969(5) 3
Cu3 O6 2.004(4) .
Cu3 N3 2.163(4) 1_554
N1 C5 1.309(7) .
N1 C1 1.348(7) .
N2 C22 1.311(8) .
N2 C18 1.330(7) .
N3 C25 1.311(6) .
N3 C26 1.324(6) .
N3 Cu3 2.163(4) 1_556
O1 C6 1.278(8) .
O2 C6 1.215(8) .
O2 Cu1 1.997(4) 2_656
O3 C17 1.253(9) .
O3 Cu1 1.939(5) 4_656
O4 C17 1.308(8) .
O4 Cu1 1.936(5) 3
O5 C28 1.283(8) .
O6 C28 1.218(9) .
O7 C39 1.307(8) .
O7 Cu2 1.943(5) 3_455
O8 C39 1.243(9) .
O8 Cu3 1.953(5) 3_455
O9 C40 1.240(9) .
O10 C40 1.305(8) .
O11 C51 1.200(9) .
O11 Cu2 2.003(4) 3_445
O12 C51 1.294(9) .
O12 Cu3 1.969(5) 3_445
C1 C2 1.382(7) .
C1 H1 0.9300 .
C2 C3 1.391(8) .
C2 H2 0.9300 .
C3 C4 1.377(7) .
C3 C3 1.487(8) 2_655
C4 C5 1.372(7) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.504(8) .
C7 C16 1.371(10) .
C7 C8 1.409(10) .
C8 C9 1.355(10) .
C8 H8 0.9300 .
C9 C10 1.397(10) .
C9 H9 0.9300 .
C10 C11 1.400(9) .
C10 C15 1.403(6) .
C11 C12 1.334(10) .
C11 H11 0.9300 .
C12 C13 1.411(10) .
C12 C17 1.500(8) .
C13 C14 1.370(10) .
C13 H13 0.9300 .
C14 C15 1.437(10) .
C14 H14 0.9300 .
C15 C16 1.435(9) .
C16 H16 0.9300 .
C18 C19 1.384(7) .
C18 H18 0.9300 .
C19 C20 1.387(9) .
C19 H19 0.9300 .
C20 C21 1.382(9) .
C20 C23 1.480(6) .
C21 C22 1.385(7) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.371(6) .
C23 C27 1.390(7) .
C24 C25 1.389(6) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.395(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.484(9) .
C29 C30 1.390(10) .
C29 C38 1.420(10) .
C30 C31 1.424(9) .
C30 H30 0.9300 .
C31 C32 1.424(10) .
C31 C36 1.427(6) .
C32 C33 1.360(10) .
C32 H32 0.9300 .
C33 C34 1.409(10) .
C33 H33 0.9300 .
C34 C35 1.342(10) .
C34 C39 1.500(9) .
C35 C36 1.394(10) .
C35 H35 0.9300 .
C36 C37 1.394(10) .
C37 C38 1.361(9) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C40 C41 1.514(8) .
C41 C42 1.333(11) .
C41 C50 1.400(11) .
C42 C43 1.395(10) .
C42 H42 0.9300 .
C43 C44 1.403(11) .
C43 C48 1.416(7) .
C44 C45 1.361(10) .
C44 H44 0.9300 .
C45 C46 1.418(11) .
C45 H45 0.9300 .
C46 C47 1.382(11) .
C46 C51 1.493(9) .
C47 C48 1.428(9) .
C47 H47 0.9300 .
C48 C49 1.424(11) .
C49 C50 1.368(11) .
C49 H49 0.9300 .
C50 H50 0.9300 .
