#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116112.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_7116112
loop_
_publ_author_name
'Tao Qin'
'Jun Gong'
'Junhan Ma'
'Xin Wang'
'Yonghua Wang'
'Yan Xu'
'Xuan Shen'
'Dunru Zhu'
_publ_section_title
;
 A 3D MOF showing unprecedented solvent-induced
 single-crystal-to-single-crystal transformation and excellent CO2
 adsorption selectivity at room temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              15886
_journal_paper_doi               10.1039/C4cc06588C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C28 H14 Cu3 N4 O18, 2(C4 H10 O)'
_chemical_formula_sum            'C36 H34 Cu3 N4 O20'
_chemical_formula_weight         1033.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 106.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.348(2)
_cell_length_b                   32.866(4)
_cell_length_c                   10.1122(13)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      1.14
_cell_volume                     4887.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32939
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.372
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00051(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     191
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0713
_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)+(0.0790P)²+24.9545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1914
_reflns_number_gt                6568
_reflns_number_total             8446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           508
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.15488(5) 0.27467(2) 0.46082(8) 0.0220(2) Uani 1 1 d . . .
Cu2 Cu 0.00823(5) 0.21721(2) 0.48399(8) 0.0253(2) Uani 1 1 d . . .
Cu3 Cu 0.08122(5) 0.21667(2) 0.22564(8) 0.0229(2) Uani 1 1 d . . .
O1 O 0.1187(3) 0.21828(11) 0.4254(4) 0.0219(9) Uani 1 1 d D . .
H1A H 0.1589 0.2009 0.4645 0.026 Uiso 1 1 d R . .
O2 O 0.0330(3) 0.15784(13) 0.2353(5) 0.0355(11) Uani 1 1 d . . .
O3 O -0.0269(3) 0.16248(12) 0.4150(5) 0.0302(10) Uani 1 1 d . . .
O4 O 0.2067(3) 0.22830(14) 0.2132(5) 0.0301(10) Uani 1 1 d . . .
O5 O 0.2636(3) 0.26713(13) 0.4012(5) 0.0304(10) Uani 1 1 d . . .
O6 O 0.0453(3) 0.22509(11) 0.0289(4) 0.0221(9) Uani 1 1 d D . .
H6A H 0.0052 0.2082 -0.0141 0.027 Uiso 1 1 d R . .
O7 O 0.5386(7) 0.3404(3) 0.4291(12) 0.132(3) Uani 1 1 d DU A .
O8A O 0.6457(6) 0.3078(4) 0.4014(13) 0.064(3) Uani 0.50 1 d PDU A 1
O8B O 0.5973(15) 0.3373(6) 0.295(2) 0.127(6) Uani 0.50 1 d PDU A 2
O9 O 0.5036(5) 0.3097(3) 0.0190(9) 0.098(3) Uani 1 1 d DU . .
O10 O 0.6118(5) 0.3408(3) -0.0230(9) 0.099(3) Uani 1 1 d DU . .
O11 O -0.2421(8) -0.0001(3) 0.3422(15) 0.158(4) Uani 1 1 d DU B .
O12A O -0.199(2) 0.0401(9) 0.4908(19) 0.172(9) Uani 0.50 1 d PDU B 1
O12B O -0.2609(11) 0.0583(5) 0.389(2) 0.110(5) Uani 0.50 1 d PDU B 2
O13 O -0.2201(7) 0.0154(3) 0.0184(11) 0.133(4) Uani 1 1 d DU . .
O14 O -0.1857(8) -0.0286(3) -0.1194(10) 0.135(4) Uani 1 1 d DU . .
O15 O 0.9023(3) 0.27869(13) 0.0488(5) 0.0328(11) Uani 1 1 d . . .
O16 O 0.9556(3) 0.23974(14) 0.2367(5) 0.0311(10) Uani 1 1 d . . .
O17 O -0.0995(4) -0.18052(15) 0.2683(6) 0.0512(14) Uani 1 1 d . . .
O18 O -0.1639(3) -0.16733(13) 0.0465(5) 0.0370(11) Uani 1 1 d . . .
O19 O -0.0777(10) 0.1717(5) -0.1248(17) 0.215(6) Uani 1 1 d DU . .
H19 H -0.0354 0.1693 -0.1631 0.323 Uiso 1 1 d R . .
O20 O 0.2394(9) 0.1626(4) 0.5496(14) 0.203(5) Uani 1 1 d DU . .
H20 H 0.2001 0.1602 0.5937 0.304 Uiso 1 1 d R . .
C1 C -0.0071(5) 0.14377(19) 0.3170(7) 0.0322(15) Uani 1 1 d . . .
C2 C -0.0339(5) 0.09978(19) 0.3000(7) 0.0354(15) Uani 1 1 d . . .
C3 C 0.0109(6) 0.0732(2) 0.2369(10) 0.059(2) Uani 1 1 d . . .
H3A H 0.0580 0.0828 0.2045 0.071 Uiso 1 1 calc R . .
C4 C -0.0127(7) 0.0327(2) 0.2207(11) 0.064(3) Uani 1 1 d . . .
H4A H 0.0204 0.0153 0.1810 0.077 Uiso 1 1 calc R . .
C5 C -0.0845(6) 0.0174(2) 0.2622(9) 0.053(2) Uani 1 1 d . . .
C6 C -0.1293(6) 0.0449(2) 0.3251(10) 0.058(2) Uani 1 1 d . B .
C7 C -0.1033(6) 0.0848(2) 0.3455(9) 0.050(2) Uani 1 1 d . . .
H7A H -0.1333 0.1019 0.3911 0.060 Uiso 1 1 calc R . .
C8 C -0.1071(6) -0.0270(2) 0.2398(9) 0.056(2) Uani 1 1 d . . .
C9 C -0.1493(7) -0.0436(2) 0.1104(10) 0.066(3) Uani 1 1 d . . .
C10 C -0.1580(6) -0.0849(2) 0.0882(9) 0.056(2) Uani 1 1 d . . .
H10A H -0.1870 -0.0948 0.0005 0.067 Uiso 1 1 calc R . .
C11 C -0.1239(5) -0.1114(2) 0.1947(8) 0.0428(18) Uani 1 1 d . . .
C12 C -0.0784(7) -0.0957(2) 0.3238(9) 0.062(2) Uani 1 1 d . . .
H12A H -0.0530 -0.1134 0.3966 0.075 Uiso 1 1 calc R . .
C13 C -0.0704(7) -0.0539(2) 0.3452(10) 0.068(3) Uani 1 1 d . . .
H13A H -0.0398 -0.0440 0.4323 0.081 Uiso 1 1 calc R . .
C14 C -0.1290(5) -0.1567(2) 0.1710(8) 0.0389(17) Uani 1 1 d . . .
C15 C 0.2695(4) 0.24767(18) 0.2967(6) 0.0257(13) Uani 1 1 d . . .
C16 C 0.3606(4) 0.2483(2) 0.2704(7) 0.0308(14) Uani 1 1 d . . .
C17 C 0.4182(5) 0.2805(2) 0.3229(8) 0.0436(19) Uani 1 1 d . . .
H17A H 0.4006 0.3008 0.3737 0.052 Uiso 1 1 calc R . .
C18 C 0.5023(5) 0.2820(3) 0.2988(9) 0.049(2) Uani 1 1 d . A .
C19 C 0.5317(4) 0.2522(3) 0.2218(8) 0.0429(18) Uani 1 1 d . . .
C20 C 0.4733(4) 0.2198(2) 0.1760(8) 0.0397(18) Uani 1 1 d . . .
H20A H 0.4913 0.1987 0.1286 0.048 Uiso 1 1 calc R . .
C21 C 0.3888(5) 0.2181(2) 0.1989(8) 0.0414(18) Uani 1 1 d . . .
H21A H 0.3506 0.1962 0.1652 0.050 Uiso 1 1 calc R . .
C22 C 0.6215(4) 0.2534(3) 0.1907(7) 0.0441(19) Uani 1 1 d . . .
C23 C 0.6852(5) 0.2235(3) 0.2470(9) 0.050(2) Uani 1 1 d . . .
H23A H 0.6684 0.2020 0.2942 0.060 Uiso 1 1 calc R . .
C24 C 0.7726(4) 0.2245(2) 0.2354(8) 0.0396(17) Uani 1 1 d . . .
H24A H 0.8140 0.2045 0.2776 0.047 Uiso 1 1 calc R . .
C25 C 0.7988(4) 0.2552(2) 0.1613(7) 0.0315(15) Uani 1 1 d . . .
C26 C 0.7340(4) 0.2844(2) 0.0971(8) 0.0353(16) Uani 1 1 d . . .
H26A H 0.7496 0.3046 0.0438 0.042 Uiso 1 1 calc R . .
C27 C 0.6482(5) 0.2834(2) 0.1116(7) 0.0349(15) Uani 1 1 d U . .
C28 C 0.8938(4) 0.25794(18) 0.1497(6) 0.0251(13) Uani 1 1 d . . .
C29 C -0.1892(18) 0.1332(8) -0.043(3) 0.277(9) Uani 1 1 d DU . .
H29A H -0.1740 0.1514 0.0345 0.416 Uiso 1 1 calc R . .
H29B H -0.1973 0.1062 -0.0125 0.416 Uiso 1 1 calc R . .
H29C H -0.2445 0.1422 -0.1085 0.416 Uiso 1 1 calc R . .
C30 C -0.1134(16) 0.1331(5) -0.111(2) 0.272(9) Uani 1 1 d DU . .
H30A H -0.0640 0.1161 -0.0552 0.326 Uiso 1 1 calc R . .
C31 C -0.148(2) 0.1143(7) -0.253(2) 0.274(8) Uani 1 1 d DU . .
H31A H -0.1020 0.1166 -0.3012 0.329 Uiso 1 1 calc R . .
H31B H -0.2017 0.1290 -0.3063 0.329 Uiso 1 1 calc R . .
C32 C -0.173(2) 0.0690(7) -0.243(3) 0.290(9) Uani 1 1 d DU . .
H32A H -0.1737 0.0553 -0.3271 0.435 Uiso 1 1 calc R . .
H32B H -0.2315 0.0670 -0.2277 0.435 Uiso 1 1 calc R . .
H32C H -0.1281 0.0565 -0.1673 0.435 Uiso 1 1 calc R . .
C33 C 0.2950(14) 0.1237(6) 0.3876(15) 0.203(5) Uani 1 1 d DU . .
H33A H 0.2438 0.1321 0.3131 0.304 Uiso 1 1 calc R . .
H33B H 0.3133 0.0968 0.3693 0.304 Uiso 1 1 calc R . .
H33C H 0.3445 0.1422 0.3957 0.304 Uiso 1 1 calc R . .
C34 C 0.2687(12) 0.1234(6) 0.5211(17) 0.249(7) Uani 1 1 d DU . .
H34A H 0.2193 0.1038 0.5132 0.299 Uiso 1 1 calc R . .
C35 C 0.3510(15) 0.1096(6) 0.6323(17) 0.253(7) Uani 1 1 d DU . .
H35A H 0.3368 0.1090 0.7198 0.304 Uiso 1 1 calc R . .
H35B H 0.3999 0.1290 0.6403 0.304 Uiso 1 1 calc R . .
C36 C 0.3830(18) 0.0678(6) 0.604(3) 0.281(8) Uani 1 1 d DU . .
H36A H 0.4357 0.0603 0.6769 0.421 Uiso 1 1 calc R . .
H36B H 0.3981 0.0684 0.5178 0.421 Uiso 1 1 calc R . .
H36C H 0.3354 0.0484 0.5977 0.421 Uiso 1 1 calc R . .
N1 N -0.2083(9) 0.0326(3) 0.3704(15) 0.117(4) Uani 1 1 d DU . .
N2 N 0.5637(5) 0.3153(3) 0.3628(9) 0.076(2) Uani 1 1 d DU . .
N3 N 0.5843(4) 0.3141(2) 0.0379(8) 0.0580(18) Uani 1 1 d DU . .
N4 N -0.1877(7) -0.0165(3) -0.0070(10) 0.089(3) Uani 1 1 d DU . .
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
O18 Cu1 O1 164.8(2) 2 .
O18 Cu1 O5 92.10(19) 2 .
O1 Cu1 O5 92.68(16) . .
O18 Cu1 O6 95.01(17) 2 4_566
O1 Cu1 O6 80.90(15) . 4_566
O5 Cu1 O6 172.65(17) . 4_566
O18 Cu1 Cu2 134.00(14) 2 .
O1 Cu1 Cu2 39.68(11) . .
O5 Cu1 Cu2 132.34(13) . .
O6 Cu1 Cu2 41.26(11) 4_566 .
O18 Cu1 Cu3 128.02(15) 2 .
O1 Cu1 Cu3 39.13(12) . .
O5 Cu1 Cu3 80.53(13) . .
O6 Cu1 Cu3 96.48(12) 4_566 .
Cu2 Cu1 Cu3 62.71(2) . .
O15 Cu2 O3 90.72(17) 4_466 .
O15 Cu2 O1 174.49(17) 4_466 .
O3 Cu2 O1 94.78(16) . .
O15 Cu2 O6 94.00(17) 4_466 4_566
O3 Cu2 O6 172.22(17) . 4_566
O1 Cu2 O6 80.54(15) . 4_566
O15 Cu2 Cu1 135.15(13) 4_466 .
O3 Cu2 Cu1 133.66(12) . .
O1 Cu2 Cu1 39.41(11) . .
O6 Cu2 Cu1 41.17(10) 4_566 .
O6 Cu3 O1 170.17(16) . .
O6 Cu3 O4 84.45(17) . .
O1 Cu3 O4 93.27(17) . .
O6 Cu3 O2 100.46(17) . .
O1 Cu3 O2 88.83(17) . .
O4 Cu3 O2 122.75(18) . .
O6 Cu3 O16 90.44(16) . 1_455
O1 Cu3 O16 86.42(16) . 1_455
O4 Cu3 O16 147.88(18) . 1_455
O2 Cu3 O16 89.37(18) . 1_455
O6 Cu3 Cu1 131.14(12) . .
O1 Cu3 Cu1 39.18(11) . .
O4 Cu3 Cu1 77.18(13) . .
O2 Cu3 Cu1 127.59(13) . .
O16 Cu3 Cu1 82.65(13) 1_455 .
Cu3 O1 Cu1 101.68(18) . .
Cu3 O1 Cu2 107.0(2) . .
Cu1 O1 Cu2 100.92(16) . .
Cu3 O1 H1A 115.2 . .
Cu1 O1 H1A 115.1 . .
Cu2 O1 H1A 115.2 . .
C1 O2 Cu3 128.5(4) . .
C1 O3 Cu2 128.3(4) . .
C15 O4 Cu3 128.3(4) . .
C15 O5 Cu1 126.8(4) . .
Cu3 O6 Cu1 109.75(19) . 4_565
Cu3 O6 Cu2 110.51(19) . 4_565
Cu1 O6 Cu2 97.57(16) 4_565 4_565
Cu3 O6 H6A 112.7 . .
Cu1 O6 H6A 112.7 4_565 .
Cu2 O6 H6A 112.7 4_565 .
C28 O15 Cu2 127.3(4) . 4_665
C28 O16 Cu3 131.2(4) . 1_655
C14 O18 Cu1 107.4(4) . 2_545
C30 O19 H19 109.4 . .
C34 O20 H20 109.5 . .
O2 C1 O3 127.3(6) . .
O2 C1 C2 116.8(6) . .
O3 C1 C2 115.8(5) . .
C7 C2 C3 117.9(6) . .
C7 C2 C1 121.6(6) . .
C3 C2 C1 120.5(6) . .
C2 C3 C4 121.3(7) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C3 C4 C5 121.5(7) . .
C3 C4 H4A 119.3 . .
C5 C4 H4A 119.3 . .
C4 C5 C6 116.4(7) . .
C4 C5 C8 118.6(7) . .
C6 C5 C8 125.0(7) . .
C7 C6 C5 121.8(7) . .
C7 C6 N1 116.5(8) . .
C5 C6 N1 121.7(8) . .
C2 C7 C6 121.1(7) . .
C2 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
C13 C8 C9 116.9(7) . .
C13 C8 C5 118.8(8) . .
C9 C8 C5 123.2(8) . .
C10 C9 C8 122.5(8) . .
C10 C9 N4 118.0(9) . .
C8 C9 N4 119.5(7) . .
C11 C10 C9 120.2(8) . .
C11 C10 H10A 119.9 . .
C9 C10 H10A 119.9 . .
C10 C11 C12 118.6(7) . .
C10 C11 C14 120.9(7) . .
C12 C11 C14 120.3(7) . .
C13 C12 C11 120.7(8) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C8 C13 C12 121.1(9) . .
C8 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
O17 C14 O18 124.7(6) . .
O17 C14 C11 120.6(7) . .
O18 C14 C11 114.7(7) . .
O4 C15 O5 126.5(5) . .
O4 C15 C16 117.6(5) . .
O5 C15 C16 115.9(5) . .
C21 C16 C17 119.5(6) . .
C21 C16 C15 122.4(6) . .
C17 C16 C15 118.1(6) . .
C18 C17 C16 119.2(7) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C17 C18 C19 122.4(7) . .
C17 C18 N2 117.7(7) . .
C19 C18 N2 119.8(6) . .
C20 C19 C18 116.3(6) . .
C20 C19 C22 119.8(7) . .
C18 C19 C22 123.9(7) . .
C21 C20 C19 121.6(7) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
C16 C21 C20 120.9(7) . .
C16 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C23 C22 C27 116.4(6) . .
C23 C22 C19 118.5(7) . .
C27 C22 C19 125.1(7) . .
C24 C23 C22 122.4(7) . .
C24 C23 H23A 118.8 . .
C22 C23 H23A 118.8 . .
C23 C24 C25 120.3(7) . .
C23 C24 H24A 119.8 . .
C25 C24 H24A 119.8 . .
C24 C25 C26 118.1(6) . .
C24 C25 C28 121.8(6) . .
C26 C25 C28 120.0(6) . .
C27 C26 C25 120.9(6) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C26 C27 C22 121.7(6) . .
C26 C27 N3 117.2(6) . .
C22 C27 N3 121.1(6) . .
O16 C28 O15 126.5(5) . .
O16 C28 C25 118.5(5) . .
O15 C28 C25 115.1(5) . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O19 C30 C29 114.8(15) . .
O19 C30 C31 108.2(14) . .
C29 C30 C31 108.8(14) . .
O19 C30 H30A 108.3 . .
C29 C30 H30A 108.3 . .
C31 C30 H30A 108.3 . .
C30 C31 C32 110.7(14) . .
C30 C31 H31A 109.5 . .
C32 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O20 C34 C35 111.7(11) . .
O20 C34 C33 110.8(10) . .
C35 C34 C33 106.7(7) . .
O20 C34 H34A 109.2 . .
C35 C34 H34A 109.2 . .
C33 C34 H34A 109.2 . .
C34 C35 C36 112.3(13) . .
C34 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
C34 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.9 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O11 N1 O12A 109.9(19) . .
O11 N1 O12B 113.6(15) . .
O12A N1 O12B 66.5(17) . .
O11 N1 C6 120.8(12) . .
O12A N1 C6 112.8(17) . .
O12B N1 C6 120.0(12) . .
O7 N2 O8B 99.4(13) . .
O7 N2 O8A 115.2(11) . .
O8B N2 O8A 74.8(12) . .
O7 N2 C18 119.5(8) . .
O8B N2 C18 121.2(13) . .
O8A N2 C18 117.4(9) . .
O9 N3 O10 119.9(8) . .
O9 N3 C27 120.4(7) . .
O10 N3 C27 118.6(6) . .
O14 N4 O13 126.9(11) . .
O14 N4 C9 116.7(9) . .
O13 N4 C9 116.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.914(4) 2
Cu1 O1 1.939(4) .
Cu1 O5 1.946(4) .
Cu1 O6 1.991(4) 4_566
Cu1 Cu2 2.9983(10) .
Cu1 Cu3 3.0046(10) .
Cu2 O15 1.923(4) 4_466
Cu2 O3 1.949(4) .
Cu2 O1 1.949(4) .
Cu2 O6 1.995(4) 4_566
Cu3 O6 1.926(4) .
Cu3 O1 1.936(4) .
Cu3 O4 2.002(4) .
Cu3 O2 2.082(4) .
Cu3 O16 2.104(4) 1_455
O1 H1A 0.8498 .
O2 C1 1.252(7) .
O3 C1 1.275(8) .
O4 C15 1.258(7) .
O5 C15 1.260(7) .
O6 Cu1 1.991(4) 4_565
O6 Cu2 1.995(4) 4_565
O6 H6A 0.8496 .
O7 N2 1.196(8) .
O8A N2 1.232(9) .
O8B N2 1.214(10) .
O9 N3 1.208(8) .
O10 N3 1.212(9) .
O11 N1 1.192(9) .
O12A N1 1.210(10) .
O12B N1 1.218(10) .
O13 N4 1.221(8) .
O14 N4 1.212(8) .
O15 C28 1.264(7) .
O15 Cu2 1.923(4) 4_665
O16 C28 1.246(7) .
O16 Cu3 2.104(4) 1_655
O17 C14 1.237(9) .
O18 C14 1.268(9) .
O18 Cu1 1.914(4) 2_545
O19 C30 1.405(10) .
O19 H19 0.8500 .
O20 C34 1.422(16) .
O20 H20 0.8500 .
C1 C2 1.499(9) .
C2 C7 1.368(9) .
C2 C3 1.376(10) .
C3 C4 1.377(11) .
C3 H3A 0.9300 .
C4 C5 1.380(11) .
C4 H4A 0.9300 .
C5 C6 1.394(11) .
C5 C8 1.503(10) .
C6 C7 1.370(10) .
C6 N1 1.469(13) .
C7 H7A 0.9300 .
C8 C13 1.376(12) .
C8 C9 1.394(12) .
C9 C10 1.375(11) .
C9 N4 1.466(13) .
C10 C11 1.368(11) .
C10 H10A 0.9300 .
C11 C12 1.392(12) .
C11 C14 1.506(9) .
C12 C13 1.390(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.497(8) .
C16 C21 1.369(9) .
C16 C17 1.383(10) .
C17 C18 1.381(10) .
C17 H17A 0.9300 .
C18 C19 1.404(11) .
C18 N2 1.466(11) .
C19 C20 1.383(10) .
C19 C22 1.500(8) .
C20 C21 1.382(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.388(11) .
C22 C27 1.402(10) .
C23 C24 1.379(9) .
C23 H23A 0.9300 .
C24 C25 1.383(9) .
C24 H24A 0.9300 .
C25 C26 1.400(9) .
C25 C28 1.498(8) .
C26 C27 1.367(9) .
C26 H26A 0.9300 .
C27 N3 1.456(10) .
C29 C30 1.507(10) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.520(11) .
C30 H30A 0.9800 .
C31 C32 1.547(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.516(10) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.501(10) .
C34 H34A 0.9800 .
C35 C36 1.512(10) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
