#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:45:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116116.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_7116116
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(C3 H8 O)'
_chemical_formula_sum            'C34 H30 Cu3 N4 O20'
_chemical_formula_weight         1005.24
_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                 107.137(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.319(2)
_cell_length_b                   32.720(4)
_cell_length_c                   10.0665(13)
_cell_measurement_reflns_used    7904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      1.58
_cell_volume                     4821.7(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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0585
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32842
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.8740
_exptl_absorpt_correction_T_min  0.8193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.131
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00049(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8324
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+26.1677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                6378
_reflns_number_total             8324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           516
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116116
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 0.33453(4) 0.774658(19) 0.03314(7) 0.02214(19) Uani 1 1 d . . .
Cu2 Cu 0.48231(4) 0.71722(2) 0.01178(8) 0.0255(2) Uani 1 1 d . . .
Cu3 Cu 0.40889(4) 0.71625(2) 0.26955(7) 0.02324(19) Uani 1 1 d . . .
O1 O 0.3711(2) 0.71775(11) 0.0679(4) 0.0221(8) Uani 1 1 d . . .
H1A H 0.3309 0.7003 0.0279 0.027 Uiso 1 1 d R . .
O2 O 0.4577(3) 0.65707(12) 0.2619(5) 0.0375(10) Uani 1 1 d . . .
O3 O 0.5185(3) 0.66249(12) 0.0819(4) 0.0331(10) Uani 1 1 d . . .
O4 O 0.2834(2) 0.72735(12) 0.2814(4) 0.0293(9) Uani 1 1 d . . .
O5 O 0.2259(3) 0.76656(13) 0.0917(4) 0.0308(9) Uani 1 1 d . . .
O6 O 0.4448(2) 0.72465(11) 0.4670(4) 0.0231(8) Uani 1 1 d . . .
H6A H 0.4850 0.7077 0.5109 0.028 Uiso 1 1 d R . .
O7A O -0.0328(10) 0.8481(3) 0.124(2) 0.095(5) Uani 0.50 1 d PDU A 1
O7B O -0.0548(9) 0.8382(4) 0.0448(13) 0.074(4) Uani 0.50 1 d PDU A 2
O8A O -0.1210(10) 0.8353(5) 0.1892(16) 0.109(4) Uani 0.50 1 d PDU A 1
O8B O -0.1557(5) 0.8091(3) 0.0954(12) 0.063(3) Uani 0.50 1 d PDU A 2
O9 O -0.0131(3) 0.8110(2) 0.4690(8) 0.090(2) Uani 1 1 d DU . .
O10 O -0.1222(5) 0.8426(2) 0.5153(8) 0.100(2) Uani 1 1 d DU . .
O11A O 0.7574(10) 0.5066(5) 0.2021(17) 0.099(4) Uani 0.50 1 d PDU B 1
O11B O 0.7279(13) 0.4980(4) 0.115(2) 0.110(5) Uani 0.50 1 d PDU B 2
O12A O 0.7504(13) 0.5598(5) 0.091(2) 0.135(6) Uani 0.50 1 d PDU B 1
O12B O 0.6925(16) 0.5425(7) 0.0109(14) 0.146(6) Uani 0.50 1 d PDU B 2
O13A O 0.7298(11) 0.5126(4) 0.4839(19) 0.105(5) Uani 0.50 1 d PDU C 1
O13B O 0.6914(13) 0.5210(3) 0.505(2) 0.110(5) Uani 0.50 1 d PDU C 2
O14A O 0.7242(14) 0.4690(6) 0.6319(12) 0.119(5) Uani 0.50 1 d PDU C 1
O14B O 0.6729(12) 0.4720(5) 0.6222(14) 0.101(4) Uani 0.50 1 d PDU C 2
O15 O -0.4118(3) 0.77849(12) 0.4481(5) 0.0330(10) Uani 1 1 d . . .
O16 O -0.4656(2) 0.73946(13) 0.2601(4) 0.0301(9) Uani 1 1 d . . .
O17 O 0.6076(4) 0.31939(14) 0.2366(5) 0.0534(13) Uani 1 1 d . . .
O18 O 0.6740(3) 0.33276(12) 0.4583(5) 0.0381(10) Uani 1 1 d . . .
O19 O 0.2453(9) 0.6644(3) -0.0464(12) 0.191(4) Uani 1 1 d DU . .
H19 H 0.2733 0.6638 -0.1077 0.287 Uiso 1 1 d R . .
O20 O 0.5650(9) 0.6700(4) 0.6065(14) 0.199(5) Uani 1 1 d DU . .
H20 H 0.5308 0.6717 0.6592 0.299 Uiso 1 1 d R . .
C1 C 0.4985(4) 0.64337(17) 0.1796(6) 0.0308(13) Uani 1 1 d . . .
C2 C 0.5282(5) 0.59961(19) 0.1986(7) 0.0391(15) Uani 1 1 d . . .
C3 C 0.4834(6) 0.5725(2) 0.2606(9) 0.058(2) Uani 1 1 d . . .
H3A H 0.4348 0.5812 0.2909 0.070 Uiso 1 1 calc R . .
C4 C 0.5111(6) 0.5323(2) 0.2774(10) 0.068(3) Uani 1 1 d . . .
H4A H 0.4780 0.5142 0.3148 0.082 Uiso 1 1 calc R . .
C5 C 0.5854(6) 0.5176(2) 0.2417(9) 0.060(2) Uani 1 1 d . . .
C6 C 0.6277(6) 0.5452(2) 0.1776(10) 0.065(2) Uani 1 1 d . B .
C7 C 0.5995(5) 0.5855(2) 0.1543(9) 0.055(2) Uani 1 1 d . . .
H7A H 0.6289 0.6030 0.1085 0.066 Uiso 1 1 calc R . .
C8 C 0.6094(6) 0.4736(2) 0.2645(9) 0.058(2) Uani 1 1 d . . .
C9 C 0.6533(7) 0.4571(2) 0.3954(10) 0.069(2) Uani 1 1 d . C .
C10 C 0.6644(6) 0.4154(2) 0.4160(9) 0.063(2) Uani 1 1 d . . .
H10A H 0.6945 0.4055 0.5041 0.076 Uiso 1 1 calc R . .
C11 C 0.6319(5) 0.38883(19) 0.3089(7) 0.0435(16) Uani 1 1 d . . .
C12 C 0.5865(7) 0.4046(2) 0.1809(9) 0.066(2) Uani 1 1 d . . .
H12A H 0.5636 0.3869 0.1065 0.079 Uiso 1 1 calc R . .
C13 C 0.5740(7) 0.4460(2) 0.1597(9) 0.072(3) Uani 1 1 d . . .
H13A H 0.5408 0.4555 0.0724 0.087 Uiso 1 1 calc R . .
C14 C 0.6379(4) 0.34328(19) 0.3320(7) 0.0368(15) Uani 1 1 d . . .
C15 C 0.2192(4) 0.74749(18) 0.1961(6) 0.0281(13) Uani 1 1 d . . .
C16 C 0.1287(4) 0.7483(2) 0.2237(6) 0.0308(13) Uani 1 1 d . . .
C17 C 0.0701(4) 0.7806(2) 0.1710(7) 0.0399(16) Uani 1 1 d . . .
H17A H 0.0876 0.8013 0.1207 0.048 Uiso 1 1 calc R . .
C18 C -0.0140(4) 0.7819(2) 0.1937(8) 0.0484(19) Uani 1 1 d . A .
C19 C -0.0426(4) 0.7527(2) 0.2718(7) 0.0442(17) Uani 1 1 d . . .
C20 C 0.0180(4) 0.7196(2) 0.3211(7) 0.0417(17) Uani 1 1 d . . .
H20A H 0.0015 0.6990 0.3725 0.050 Uiso 1 1 calc R . .
C21 C 0.1014(4) 0.7175(2) 0.2943(7) 0.0361(15) Uani 1 1 d . . .
H21A H 0.1391 0.6950 0.3244 0.043 Uiso 1 1 calc R . .
C22 C -0.1328(4) 0.7534(2) 0.3017(7) 0.0433(17) Uani 1 1 d . . .
C23 C -0.1934(4) 0.7228(2) 0.2510(6) 0.0435(18) Uani 1 1 d . . .
H23A H -0.1754 0.7007 0.2075 0.052 Uiso 1 1 calc R . .
C24 C -0.2826(4) 0.7238(2) 0.2625(7) 0.0426(17) Uani 1 1 d . . .
H24A H -0.3241 0.7034 0.2213 0.051 Uiso 1 1 calc R . .
C25 C -0.3082(4) 0.75513(19) 0.3354(6) 0.0292(13) Uani 1 1 d . . .
C26 C -0.2454(4) 0.7846(2) 0.3984(7) 0.0403(16) Uani 1 1 d . . .
H26A H -0.2604 0.8046 0.4535 0.048 Uiso 1 1 calc R . .
C27 C -0.1585(5) 0.7841(2) 0.3785(7) 0.0435(17) Uani 1 1 d . . .
C28 C -0.4031(3) 0.75765(17) 0.3480(6) 0.0246(12) Uani 1 1 d . . .
C29 C 0.2028(14) 0.6236(5) 0.1292(13) 0.212(6) Uani 1 1 d DU . .
H29A H 0.2516 0.6356 0.2017 0.318 Uiso 1 1 calc R . .
H29B H 0.1922 0.5962 0.1547 0.318 Uiso 1 1 calc R . .
H29C H 0.1483 0.6395 0.1163 0.318 Uiso 1 1 calc R . .
C30 C 0.2295(8) 0.6229(3) -0.0087(13) 0.207(5) Uani 1 1 d DU . .
H30A H 0.2850 0.6065 0.0037 0.249 Uiso 1 1 calc R . .
C31 C 0.1494(13) 0.6041(5) -0.1263(15) 0.219(6) Uani 1 1 d DU . .
H31A H 0.1659 0.6032 -0.2112 0.329 Uiso 1 1 calc R . .
H31B H 0.0957 0.6206 -0.1395 0.329 Uiso 1 1 calc R . .
H31C H 0.1373 0.5769 -0.1007 0.329 Uiso 1 1 calc R . .
C32 C 0.6388(14) 0.6150(5) 0.7629(17) 0.221(10) Uani 1 1 d DU . .
H32A H 0.5910 0.6150 0.8066 0.331 Uiso 1 1 calc R . .
H32B H 0.6863 0.6334 0.8112 0.331 Uiso 1 1 calc R . .
H32C H 0.6634 0.5879 0.7660 0.331 Uiso 1 1 calc R . .
C33 C 0.5998(9) 0.6288(3) 0.6095(14) 0.223(10) Uani 1 1 d DU . .
H33A H 0.5505 0.6103 0.5602 0.267 Uiso 1 1 calc R . .
C34 C 0.6769(14) 0.6283(6) 0.539(2) 0.246(12) Uani 1 1 d DU . .
H34A H 0.6531 0.6375 0.4444 0.369 Uiso 1 1 calc R . .
H34B H 0.7001 0.6011 0.5397 0.369 Uiso 1 1 calc R . .
H34C H 0.7254 0.6462 0.5882 0.369 Uiso 1 1 calc R . .
N1 N 0.7091(9) 0.5333(3) 0.1333(14) 0.125(4) Uani 1 1 d DU . .
N2 N -0.0731(4) 0.8161(2) 0.1318(8) 0.072(2) Uani 1 1 d DU . .
N3 N -0.0952(3) 0.8152(2) 0.4537(7) 0.0570(17) Uani 1 1 d DU . .
N4 N 0.6895(7) 0.4839(3) 0.5172(10) 0.098(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 O5 92.64(18) 2_655 .
O18 Cu1 O1 164.66(19) 2_655 .
O5 Cu1 O1 92.40(16) . .
O18 Cu1 O6 94.59(17) 2_655 4_575
O5 Cu1 O6 172.63(16) . 4_575
O1 Cu1 O6 80.98(14) . 4_575
O18 Cu1 O4 93.96(17) 2_655 4_575
O5 Cu1 O4 105.80(15) . 4_575
O1 Cu1 O4 98.58(15) . 4_575
O6 Cu1 O4 72.25(14) 4_575 4_575
O18 Cu1 Cu2 133.67(14) 2_655 .
O5 Cu1 Cu2 132.02(12) . .
O1 Cu1 Cu2 39.62(10) . .
O6 Cu1 Cu2 41.40(10) 4_575 .
O4 Cu1 Cu2 85.77(9) 4_575 .
O18 Cu1 Cu3 127.79(15) 2_655 .
O5 Cu1 Cu3 80.28(12) . .
O1 Cu1 Cu3 39.35(11) . .
O6 Cu1 Cu3 96.38(11) 4_575 .
O4 Cu1 Cu3 137.90(10) 4_575 .
Cu2 Cu1 Cu3 62.60(2) . .
O15 Cu2 O3 90.55(17) 4_675 .
O15 Cu2 O1 174.63(16) 4_675 .
O3 Cu2 O1 94.79(16) . .
O15 Cu2 O6 94.02(16) 4_675 4_575
O3 Cu2 O6 171.89(17) . 4_575
O1 Cu2 O6 80.75(15) . 4_575
O15 Cu2 Cu1 135.18(12) 4_675 .
O3 Cu2 Cu1 133.78(12) . .
O1 Cu2 Cu1 39.62(10) . .
O6 Cu2 Cu1 41.17(10) 4_575 .
O6 Cu3 O1 170.31(15) . .
O6 Cu3 O4 84.23(16) . .
O1 Cu3 O4 93.57(15) . .
O6 Cu3 O2 100.06(16) . .
O1 Cu3 O2 89.11(16) . .
O4 Cu3 O2 122.27(17) . .
O6 Cu3 O16 90.47(15) . 1_655
O1 Cu3 O16 86.45(15) . 1_655
O4 Cu3 O16 148.26(17) . 1_655
O2 Cu3 O16 89.48(17) . 1_655
O6 Cu3 Cu1 130.98(11) . .
O1 Cu3 Cu1 39.49(10) . .
O4 Cu3 Cu1 77.54(11) . .
O2 Cu3 Cu1 128.17(12) . .
O16 Cu3 Cu1 82.66(12) 1_655 .
Cu3 O1 Cu1 101.16(17) . .
Cu3 O1 Cu2 106.65(17) . .
Cu1 O1 Cu2 100.76(16) . .
Cu3 O1 H1A 115.5 . .
Cu1 O1 H1A 115.4 . .
Cu2 O1 H1A 115.4 . .
C1 O2 Cu3 127.5(4) . .
C1 O3 Cu2 128.5(4) . .
C15 O4 Cu3 128.1(4) . .
C15 O4 Cu1 131.5(4) . 4_576
Cu3 O4 Cu1 92.14(14) . 4_576
C15 O5 Cu1 127.8(4) . .
Cu3 O6 Cu1 109.58(18) . 4_576
Cu3 O6 Cu2 110.20(18) . 4_576
Cu1 O6 Cu2 97.43(15) 4_576 4_576
Cu3 O6 H6A 112.8 . .
Cu1 O6 H6A 112.9 4_576 .
Cu2 O6 H6A 112.9 4_576 .
N2 O7A O8A 45.6(6) . .
N2 O8A O7A 45.6(6) . .
N1 O11B O12B 43.0(9) . .
N1 O12B O11B 43.0(9) . .
C28 O15 Cu2 127.4(4) . 4_476
C28 O16 Cu3 131.6(4) . 1_455
C14 O18 Cu1 107.4(4) . 2_645
C30 O19 H19 109.1 . .
C33 O20 H20 109.8 . .
O2 C1 O3 127.7(5) . .
O2 C1 C2 116.6(5) . .
O3 C1 C2 115.7(5) . .
C7 C2 C3 118.6(6) . .
C7 C2 C1 121.3(6) . .
C3 C2 C1 120.1(6) . .
C4 C3 C2 119.6(7) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 123.4(7) . .
C3 C4 H4A 118.3 . .
C5 C4 H4A 118.3 . .
C4 C5 C6 115.5(7) . .
C4 C5 C8 119.0(8) . .
C6 C5 C8 125.3(8) . .
C5 C6 C7 122.5(8) . .
C5 C6 N1 121.1(8) . .
C7 C6 N1 116.3(8) . .
C2 C7 C6 120.2(7) . .
C2 C7 H7A 119.9 . .
C6 C7 H7A 119.9 . .
C13 C8 C9 116.2(7) . .
C13 C8 C5 119.6(7) . .
C9 C8 C5 123.1(8) . .
C10 C9 C8 121.7(8) . .
C10 C9 N4 117.5(8) . .
C8 C9 N4 120.8(7) . .
C11 C10 C9 120.8(8) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.6 . .
C10 C11 C12 118.0(6) . .
C10 C11 C14 121.3(6) . .
C12 C11 C14 120.5(7) . .
C11 C12 C13 121.7(8) . .
C11 C12 H12A 119.2 . .
C13 C12 H12A 119.2 . .
C8 C13 C12 121.6(8) . .
C8 C13 H13A 119.2 . .
C12 C13 H13A 119.2 . .
O17 C14 O18 124.4(6) . .
O17 C14 C11 121.4(6) . .
O18 C14 C11 114.2(6) . .
O5 C15 O4 125.6(5) . .
O5 C15 C16 117.2(5) . .
O4 C15 C16 117.2(5) . .
C21 C16 C17 119.9(5) . .
C21 C16 C15 121.8(5) . .
C17 C16 C15 118.3(5) . .
C18 C17 C16 119.4(6) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C19 122.8(6) . .
C17 C18 N2 116.5(6) . .
C19 C18 N2 120.7(6) . .
C18 C19 C20 116.2(6) . .
C18 C19 C22 124.4(6) . .
C20 C19 C22 119.4(6) . .
C21 C20 C19 121.1(6) . .
C21 C20 H20A 119.4 . .
C19 C20 H20A 119.4 . .
C16 C21 C20 120.4(6) . .
C16 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C23 C22 C27 117.8(6) . .
C23 C22 C19 118.7(6) . .
C27 C22 C19 123.5(7) . .
C22 C23 C24 121.8(6) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C25 C24 C23 119.6(6) . .
C25 C24 H24A 120.2 . .
C23 C24 H24A 120.2 . .
C26 C25 C24 119.6(5) . .
C26 C25 C28 119.1(5) . .
C24 C25 C28 121.3(5) . .
C25 C26 C27 119.3(6) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
C22 C27 C26 121.5(6) . .
C22 C27 N3 122.6(6) . .
C26 C27 N3 115.6(6) . .
O16 C28 O15 126.0(5) . .
O16 C28 C25 118.4(5) . .
O15 C28 C25 115.6(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 109.0(2) . .
O19 C30 C31 109.0(2) . .
C29 C30 C31 109.1(2) . .
O19 C30 H30A 109.9 . .
C29 C30 H30A 109.9 . .
C31 C30 H30A 109.9 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 H32A 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C33 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O20 C33 C34 108.9(2) . .
O20 C33 C32 108.9(2) . .
C34 C33 C32 109.5(2) . .
O20 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O11B N1 O12B 94.0(18) . .
O11B N1 O12A 116.9(17) . .
O12B N1 O12A 56.6(13) . .
O11B N1 O11A 43.4(10) . .
O12B N1 O11A 131.3(18) . .
O12A N1 O11A 114.6(18) . .
O11B N1 C6 123.2(14) . .
O12B N1 C6 107.1(15) . .
O12A N1 C6 118.8(13) . .
O11A N1 C6 115.9(13) . .
O8A N2 O7A 88.8(13) . .
O8A N2 O7B 109.2(12) . .
O7A N2 O7B 39.5(9) . .
O8A N2 O8B 62.2(9) . .
O7A N2 O8B 129.2(11) . .
O7B N2 O8B 109.2(11) . .
O8A N2 C18 124.8(10) . .
O7A N2 C18 114.9(10) . .
O7B N2 C18 120.7(8) . .
O8B N2 C18 115.9(8) . .
O9 N3 O10 120.2(7) . .
O9 N3 C27 119.3(6) . .
O10 N3 C27 120.0(6) . .
O13B N4 O14A 118.5(15) . .
O13B N4 O14B 115.0(16) . .
O14A N4 O14B 36.7(11) . .
O13B N4 O13A 35.0(11) . .
O14A N4 O13A 116.9(16) . .
O14B N4 O13A 137.1(15) . .
O13B N4 C9 121.2(12) . .
O14A N4 C9 120.1(12) . .
O14B N4 C9 114.0(11) . .
O13A N4 C9 108.9(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.909(4) 2_655
Cu1 O5 1.941(4) .
Cu1 O1 1.946(4) .
Cu1 O6 1.991(4) 4_575
Cu1 O4 2.423(4) 4_575
Cu1 Cu2 2.9984(9) .
Cu1 Cu3 3.0026(10) .
Cu2 O15 1.918(4) 4_675
Cu2 O3 1.945(4) .
Cu2 O1 1.946(3) .
Cu2 O6 2.000(4) 4_575
Cu3 O6 1.920(4) .
Cu3 O1 1.941(4) .
Cu3 O4 1.994(4) .
Cu3 O2 2.085(4) .
Cu3 O16 2.096(4) 1_655
O1 H1A 0.8496 .
O2 C1 1.258(7) .
O3 C1 1.277(7) .
O4 C15 1.281(7) .
O4 Cu1 2.423(4) 4_576
O5 C15 1.252(7) .
O6 Cu1 1.991(4) 4_576
O6 Cu2 2.000(4) 4_576
O6 H6A 0.8498 .
O7A N2 1.230(2) .
O7A O8A 1.721(19) .
O7B N2 1.230(2) .
O8A N2 1.230(2) .
O8B N2 1.231(2) .
O9 N3 1.228(2) .
O10 N3 1.229(2) .
O11A N1 1.221(2) .
O11B N1 1.220(2) .
O11B O12B 1.79(3) .
O12A N1 1.221(2) .
O12B N1 1.220(2) .
O13A N4 1.222(2) .
O13B N4 1.220(2) .
O14A N4 1.221(2) .
O14B N4 1.221(2) .
O15 C28 1.256(7) .
O15 Cu2 1.918(4) 4_476
O16 C28 1.247(7) .
O16 Cu3 2.096(4) 1_455
O17 C14 1.219(8) .
O18 C14 1.275(8) .
O18 Cu1 1.909(4) 2_645
O19 C30 1.449(2) .
O19 H19 0.8499 .
O20 C33 1.449(2) .
O20 H20 0.8499 .
C1 C2 1.497(8) .
C2 C7 1.377(10) .
C2 C3 1.378(10) .
C3 C4 1.376(10) .
C3 H3A 0.9300 .
C4 C5 1.377(11) .
C4 H4A 0.9300 .
C5 C6 1.380(12) .
C5 C8 1.486(9) .
C6 C7 1.384(10) .
C6 N1 1.493(14) .
C7 H7A 0.9300 .
C8 C13 1.373(12) .
C8 C9 1.399(12) .
C9 C10 1.383(10) .
C9 N4 1.476(12) .
C10 C11 1.360(10) .
C10 H10A 0.9300 .
C11 C12 1.373(11) .
C11 C14 1.507(8) .
C12 C13 1.374(10) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.492(8) .
C16 C21 1.367(9) .
C16 C17 1.388(9) .
C17 C18 1.374(8) .
C17 H17A 0.9300 .
C18 C19 1.387(10) .
C18 N2 1.460(9) .
C19 C20 1.416(10) .
C19 C22 1.500(8) .
C20 C21 1.383(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.358(10) .
C22 C27 1.392(10) .
C23 C24 1.405(9) .
C23 H23A 0.9300 .
C24 C25 1.385(9) .
C24 H24A 0.9300 .
C25 C26 1.378(9) .
C25 C28 1.498(7) .
C26 C27 1.403(9) .
C26 H26A 0.9300 .
C27 N3 1.455(9) .
C29 C30 1.559(2) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.559(2) .
C30 H30A 0.9800 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.549(2) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.549(2) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
