#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116111.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_7116111
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                 107.200(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.286(3)
_cell_length_b                   32.626(7)
_cell_length_c                   10.053(2)
_cell_measurement_reflns_used    7120
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.20
_cell_volume                     4789.4(17)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            31866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.393
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.028
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8232
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+27.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                5748
_reflns_number_total             8232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           405
_cod_original_cell_volume        4789.4(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116111
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
Cu3 Cu 0.40849(5) 0.71624(2) 0.26962(7) 0.02349(16) Uani 1 1 d . . .
Cu2 Cu 0.48204(4) 0.71743(2) 0.01209(8) 0.02590(17) Uani 1 1 d . . .
Cu1 Cu 0.33414(4) 0.774765(19) 0.03323(7) 0.02243(16) Uani 1 1 d . . .
O1 O 0.3709(2) 0.71792(10) 0.0689(4) 0.0225(9) Uani 1 1 d . . .
H1 H 0.3307 0.7004 0.0288 0.027 Uiso 1 1 d R . .
O2 O 0.4564(3) 0.65713(12) 0.2603(5) 0.0406(11) Uani 1 1 d . . .
O3 O 0.5183(3) 0.66253(12) 0.0816(4) 0.0333(10) Uani 1 1 d . . .
O4 O 0.2833(3) 0.72763(13) 0.2818(4) 0.0319(10) Uani 1 1 d . . .
O5 O 0.2253(3) 0.76676(13) 0.0923(4) 0.0323(10) Uani 1 1 d . . .
O6 O 0.4448(2) 0.72434(11) 0.4679(4) 0.0224(9) Uani 1 1 d . . .
H6 H 0.4850 0.7073 0.5119 0.027 Uiso 1 1 d R . .
O7A O -0.0349(8) 0.8479(3) 0.1168(17) 0.093(4) Uani 0.50 1 d PDU A 1
O7B O -0.0548(8) 0.8381(3) 0.0424(11) 0.072(3) Uani 0.50 1 d PDU A 2
O8A O -0.1569(5) 0.8083(4) 0.0918(14) 0.083(3) Uani 0.50 1 d PDU A 1
O8B O -0.1294(7) 0.8332(4) 0.1756(13) 0.083(3) Uani 0.50 1 d PDU A 2
O9 O -0.0144(3) 0.8117(2) 0.4699(7) 0.089(2) Uani 1 1 d D . .
O10 O -0.1222(4) 0.8421(2) 0.5164(8) 0.095(2) Uani 1 1 d . . .
O11A O 0.7598(9) 0.5091(4) 0.2074(15) 0.108(5) Uani 0.50 1 d PDU B 1
O11B O 0.7314(11) 0.4993(3) 0.121(2) 0.116(5) Uani 0.50 1 d PDU B 2
O12A O 0.7484(9) 0.5609(4) 0.0820(17) 0.112(5) Uani 0.50 1 d PDU B 1
O12B O 0.6910(15) 0.5430(6) 0.0072(11) 0.144(6) Uani 0.50 1 d PDU B 2
O13A O 0.7323(9) 0.5131(4) 0.4836(17) 0.112(4) Uani 0.50 1 d PDU C 1
O13B O 0.6943(12) 0.5207(3) 0.5035(19) 0.112(4) Uani 0.50 1 d PDU C 2
O14A O 0.7203(12) 0.4698(5) 0.6356(11) 0.111(3) Uani 0.50 1 d PDU C 1
O14B O 0.6689(10) 0.4725(5) 0.6192(12) 0.111(3) Uani 0.50 1 d PDU C 2
O15 O -0.4120(3) 0.77811(13) 0.4495(5) 0.0348(11) Uani 1 1 d . . .
O16 O -0.4657(2) 0.73909(13) 0.2595(4) 0.0318(10) Uani 1 1 d . . .
O17 O 0.6074(4) 0.31922(15) 0.2372(5) 0.0541(14) Uani 1 1 d . . .
O18 O 0.6748(3) 0.33306(12) 0.4588(5) 0.0377(11) Uani 1 1 d . . .
O19 O 0.5609(8) 0.6713(4) 0.6196(15) 0.195(4) Uani 1 1 d D . .
H19 H 0.5268 0.6674 0.6716 0.234 Uiso 1 1 d R . .
O20 O 0.2477(8) 0.6639(3) -0.0442(13) 0.192(4) Uani 1 1 d D . .
H20 H 0.2803 0.6566 -0.0953 0.288 Uiso 1 1 d RD . .
C1 C 0.4985(4) 0.64355(18) 0.1788(7) 0.0341(15) Uani 1 1 d . . .
C2 C 0.5271(5) 0.59985(19) 0.1961(7) 0.0404(17) Uani 1 1 d . . .
C3 C 0.4815(6) 0.5721(2) 0.2567(9) 0.060(2) Uani 1 1 d . . .
H3A H 0.4308 0.5806 0.2826 0.072 Uiso 1 1 calc R . .
C4 C 0.5103(6) 0.5328(2) 0.2783(10) 0.071(2) Uani 1 1 d . . .
H4A H 0.4792 0.5151 0.3209 0.085 Uiso 1 1 calc R . .
C5 C 0.5832(6) 0.5180(2) 0.2401(9) 0.063(2) Uani 1 1 d U . .
C6 C 0.6267(7) 0.5459(3) 0.1764(12) 0.0905(13) Uani 1 1 d U B .
C7 C 0.5995(5) 0.5856(2) 0.1539(8) 0.054(2) Uani 1 1 d . . .
H7A H 0.6299 0.6033 0.1099 0.064 Uiso 1 1 calc R . .
C8 C 0.6099(6) 0.4737(2) 0.2655(9) 0.057(2) Uani 1 1 d . . .
C9 C 0.6521(8) 0.4576(3) 0.3913(12) 0.0884(14) Uani 1 1 d U C .
C10 C 0.6654(6) 0.4158(2) 0.4145(9) 0.064(3) Uani 1 1 d . . .
H10A H 0.6969 0.4063 0.5030 0.076 Uiso 1 1 calc R . .
C11 C 0.6326(5) 0.38851(19) 0.3084(8) 0.0441(18) Uani 1 1 d . . .
C12 C 0.5856(7) 0.4041(2) 0.1814(9) 0.066(3) Uani 1 1 d . . .
H12A H 0.5602 0.3863 0.1078 0.079 Uiso 1 1 calc R . .
C13 C 0.5751(7) 0.4458(2) 0.1605(10) 0.074(3) Uani 1 1 d . . .
H13A H 0.5435 0.4554 0.0723 0.088 Uiso 1 1 calc R . .
C14 C 0.6394(5) 0.34370(19) 0.3343(7) 0.0377(16) Uani 1 1 d . . .
C15 C 0.2191(4) 0.74732(18) 0.1966(6) 0.0269(14) Uani 1 1 d . . .
C16 C 0.1279(4) 0.7484(2) 0.2231(6) 0.0327(15) Uani 1 1 d . . .
C17 C 0.0711(4) 0.7810(2) 0.1712(7) 0.0406(17) Uani 1 1 d . . .
H17A H 0.0902 0.8018 0.1233 0.049 Uiso 1 1 calc R . .
C18 C -0.0147(4) 0.7825(2) 0.1905(9) 0.053(2) Uani 1 1 d . A .
C19 C -0.0428(4) 0.7528(2) 0.2724(7) 0.0434(18) Uani 1 1 d . . .
C20 C 0.0188(4) 0.7197(2) 0.3212(7) 0.0405(17) Uani 1 1 d . . .
H20A H 0.0029 0.6989 0.3730 0.049 Uiso 1 1 calc R . .
C21 C 0.0999(4) 0.7180(2) 0.2936(7) 0.0349(16) Uani 1 1 d . . .
H21A H 0.1376 0.6954 0.3236 0.042 Uiso 1 1 calc R . .
C22 C -0.1335(4) 0.7538(2) 0.3023(7) 0.0405(17) Uani 1 1 d . . .
C23 C -0.1931(4) 0.72271(19) 0.2530(7) 0.0343(13) Uani 1 1 d U . .
H23A H -0.1743 0.7002 0.2116 0.041 Uiso 1 1 calc R . .
C24 C -0.2822(4) 0.7237(2) 0.2629(7) 0.0403(17) Uani 1 1 d . . .
H24A H -0.3238 0.7034 0.2206 0.048 Uiso 1 1 calc R . .
C25 C -0.3086(4) 0.7549(2) 0.3353(6) 0.0315(15) Uani 1 1 d . . .
C26 C -0.2439(4) 0.7845(2) 0.3985(7) 0.0363(16) Uani 1 1 d . . .
H26A H -0.2580 0.8044 0.4553 0.044 Uiso 1 1 calc R . .
C27 C -0.1589(5) 0.7844(2) 0.3766(6) 0.0447(19) Uani 1 1 d . . .
C28 C -0.4029(4) 0.75761(18) 0.3487(6) 0.0251(13) Uani 1 1 d . . .
C29 C 0.6310(13) 0.6183(6) 0.7589(17) 0.195(4) Uani 1 1 d DU . .
H29A H 0.5818 0.6004 0.7623 0.293 Uiso 1 1 calc R . .
H29B H 0.6336 0.6412 0.8201 0.293 Uiso 1 1 calc R . .
H29C H 0.6879 0.6036 0.7879 0.293 Uiso 1 1 calc R . .
C30 C 0.6150(11) 0.6336(5) 0.6127(17) 0.195(4) Uani 1 1 d DU . .
H30A H 0.5653 0.6152 0.5634 0.234 Uiso 1 1 calc R . .
C31 C 0.6839(11) 0.6241(6) 0.536(2) 0.195(4) Uani 1 1 d D . .
H31A H 0.6695 0.6396 0.4512 0.293 Uiso 1 1 calc R . .
H31B H 0.6821 0.5953 0.5150 0.293 Uiso 1 1 calc R . .
H31C H 0.7442 0.6313 0.5935 0.293 Uiso 1 1 calc R . .
C32 C 0.1596(13) 0.6057(5) -0.1378(17) 0.192(4) Uani 1 1 d D . .
H32A H 0.1814 0.6158 -0.2120 0.288 Uiso 1 1 calc R . .
H32B H 0.0963 0.6129 -0.1556 0.288 Uiso 1 1 calc R . .
H32C H 0.1659 0.5764 -0.1323 0.288 Uiso 1 1 calc R . .
C33 C 0.2092(13) 0.6239(5) 0.1441(15) 0.192(4) Uani 1 1 d D . .
H33A H 0.2545 0.6420 0.2010 0.288 Uiso 1 1 calc R . .
H33B H 0.2201 0.5965 0.1804 0.288 Uiso 1 1 calc R . .
H33C H 0.1494 0.6326 0.1445 0.288 Uiso 1 1 calc R . .
C34 C 0.2151(13) 0.6246(4) -0.0016(14) 0.192(4) Uani 1 1 d D . .
H34A H 0.2714 0.6085 0.0129 0.231 Uiso 1 1 calc RD . .
N1 N 0.7103(6) 0.5346(2) 0.1314(9) 0.0948(14) Uani 1 1 d DU . .
N2 N -0.0748(4) 0.8161(2) 0.1271(7) 0.070(2) Uani 1 1 d DU . .
N3 N -0.0952(3) 0.8153(2) 0.4551(7) 0.0584(19) Uani 1 1 d D . .
N4 N 0.6921(6) 0.4840(2) 0.5186(8) 0.0907(15) 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
O6 Cu3 O1 170.46(15) . .
O6 Cu3 O4 84.17(16) . .
O1 Cu3 O4 93.73(16) . .
O6 Cu3 O2 100.20(16) . .
O1 Cu3 O2 88.79(16) . .
O4 Cu3 O2 122.39(18) . .
O6 Cu3 O16 90.77(16) . 1_655
O1 Cu3 O16 86.14(16) . 1_655
O4 Cu3 O16 148.35(17) . 1_655
O2 Cu3 O16 89.26(17) . 1_655
O6 Cu3 Cu1 131.29(11) . .
O1 Cu3 Cu1 39.35(10) . .
O4 Cu3 Cu1 77.51(12) . .
O2 Cu3 Cu1 127.75(12) . .
O16 Cu3 Cu1 82.70(12) 1_655 .
O15 Cu2 O3 90.52(17) 4_675 .
O15 Cu2 O1 174.72(16) 4_675 .
O3 Cu2 O1 94.77(16) . .
O15 Cu2 O6 93.89(16) 4_675 4_575
O3 Cu2 O6 171.98(17) . 4_575
O1 Cu2 O6 80.88(15) . 4_575
O15 Cu2 Cu1 135.15(13) 4_675 .
O3 Cu2 Cu1 133.84(13) . .
O1 Cu2 Cu1 39.64(10) . .
O6 Cu2 Cu1 41.27(11) 4_575 .
O18 Cu1 O1 164.65(18) 2_655 .
O18 Cu1 O5 92.46(18) 2_655 .
O1 Cu1 O5 92.44(16) . .
O18 Cu1 O6 94.44(17) 2_655 4_575
O1 Cu1 O6 81.19(15) . 4_575
O5 Cu1 O6 173.00(16) . 4_575
O18 Cu1 O4 94.07(17) 2_655 4_575
O1 Cu1 O4 98.55(15) . 4_575
O5 Cu1 O4 105.99(15) . 4_575
O6 Cu1 O4 72.35(14) 4_575 4_575
O18 Cu1 Cu2 133.70(13) 2_655 .
O1 Cu1 Cu2 39.76(11) . .
O5 Cu1 Cu2 132.19(13) . .
O6 Cu1 Cu2 41.45(10) 4_575 .
O4 Cu1 Cu2 85.50(10) 4_575 .
O18 Cu1 Cu3 128.04(14) 2_655 .
O1 Cu1 Cu3 39.05(11) . .
O5 Cu1 Cu3 80.23(12) . .
O6 Cu1 Cu3 96.39(11) 4_575 .
O4 Cu1 Cu3 137.56(10) 4_575 .
Cu2 Cu1 Cu3 62.64(2) . .
Cu3 O1 Cu1 101.60(17) . .
Cu3 O1 Cu2 106.95(17) . .
Cu1 O1 Cu2 100.60(16) . .
Cu3 O1 H1 115.3 . .
Cu1 O1 H1 115.2 . .
Cu2 O1 H1 115.3 . .
C1 O2 Cu3 127.6(4) . .
C1 O3 Cu2 128.3(4) . .
C15 O4 Cu3 128.2(4) . .
C15 O4 Cu1 131.9(4) . 4_576
Cu3 O4 Cu1 92.33(15) . 4_576
C15 O5 Cu1 127.4(4) . .
Cu3 O6 Cu1 109.36(17) . 4_576
Cu3 O6 Cu2 109.74(18) . 4_576
Cu1 O6 Cu2 97.28(16) 4_576 4_576
Cu3 O6 H6 113.1 . .
Cu1 O6 H6 113.1 4_576 .
Cu2 O6 H6 113.1 4_576 .
N1 O11B O12B 42.1(8) . .
N1 O12B O11B 41.4(8) . .
C28 O15 Cu2 127.9(4) . 4_476
C28 O16 Cu3 130.9(4) . 1_455
C14 O18 Cu1 107.5(4) . 2_645
C30 O19 H19 110.6 . .
C34 O20 H20 103.6 . .
O2 C1 O3 127.8(5) . .
O2 C1 C2 116.7(6) . .
O3 C1 C2 115.4(6) . .
C7 C2 C3 117.9(6) . .
C7 C2 C1 121.5(6) . .
C3 C2 C1 120.6(6) . .
C4 C3 C2 120.5(8) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C3 C4 C5 122.9(8) . .
C3 C4 H4A 118.6 . .
C5 C4 H4A 118.6 . .
C4 C5 C6 115.9(7) . .
C4 C5 C8 119.6(8) . .
C6 C5 C8 124.5(8) . .
C7 C6 C5 122.5(9) . .
C7 C6 N1 115.1(9) . .
C5 C6 N1 122.4(8) . .
C6 C7 C2 120.2(8) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
C9 C8 C13 115.6(7) . .
C9 C8 C5 124.5(8) . .
C13 C8 C5 118.8(7) . .
C8 C9 C10 123.2(9) . .
C8 C9 N4 122.3(8) . .
C10 C9 N4 114.5(8) . .
C11 C10 C9 120.5(8) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C10 C11 C12 117.3(6) . .
C10 C11 C14 120.9(6) . .
C12 C11 C14 121.5(7) . .
C11 C12 C13 121.1(8) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C8 C13 C12 122.4(8) . .
C8 C13 H13A 118.8 . .
C12 C13 H13A 118.8 . .
O17 C14 O18 123.9(6) . .
O17 C14 C11 120.3(6) . .
O18 C14 C11 115.8(6) . .
O5 C15 O4 125.8(5) . .
O5 C15 C16 116.3(5) . .
O4 C15 C16 117.9(5) . .
C21 C16 C17 120.0(5) . .
C21 C16 C15 122.0(6) . .
C17 C16 C15 118.0(6) . .
C16 C17 C18 119.8(6) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C17 C18 C19 121.2(6) . .
C17 C18 N2 118.1(6) . .
C19 C18 N2 120.7(6) . .
C20 C19 C18 115.9(6) . .
C20 C19 C22 120.3(6) . .
C18 C19 C22 123.8(6) . .
C21 C20 C19 121.1(6) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C16 121.8(6) . .
C20 C21 H21A 119.1 . .
C16 C21 H21A 119.1 . .
C23 C22 C27 118.4(6) . .
C23 C22 C19 118.1(6) . .
C27 C22 C19 123.5(7) . .
C22 C23 C24 121.4(6) . .
C22 C23 H23A 119.3 . .
C24 C23 H23A 119.3 . .
C25 C24 C23 120.0(6) . .
C25 C24 H24A 120.0 . .
C23 C24 H24A 120.0 . .
C24 C25 C26 118.3(6) . .
C24 C25 C28 122.3(5) . .
C26 C25 C28 119.4(6) . .
C27 C26 C25 119.8(6) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C22 C27 C26 121.5(7) . .
C22 C27 N3 123.2(7) . .
C26 C27 N3 114.7(6) . .
O15 C28 O16 126.0(5) . .
O15 C28 C25 116.5(5) . .
O16 C28 C25 117.5(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 . .
C29 C30 C31 119.7(14) . .
C29 C30 O19 99.2(13) . .
C31 C30 O19 132.2(15) . .
C29 C30 H30A 99.8 . .
C31 C30 H30A 99.8 . .
O19 C30 H30A 99.8 . .
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 . .
C34 C32 H32A 109.5 . .
C34 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C34 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 C33 114.7(13) . .
O20 C34 C32 103.7(11) . .
C33 C34 C32 134.5(15) . .
O20 C34 H34A 98.7 . .
C33 C34 H34A 98.7 . .
C32 C34 H34A 98.7 . .
O11B N1 O12A 117.5(13) . .
O11B N1 O12B 96.5(15) . .
O12A N1 O12B 55.2(12) . .
O11B N1 O11A 43.6(10) . .
O12A N1 O11A 116.6(12) . .
O12B N1 O11A 134.6(15) . .
O11B N1 C6 121.7(12) . .
O12A N1 C6 119.6(10) . .
O12B N1 C6 106.2(13) . .
O11A N1 C6 113.4(11) . .
O7B N2 O8B 110.7(10) . .
O7B N2 O7A 37.6(8) . .
O8B N2 O7A 93.7(11) . .
O7B N2 O8A 111.6(10) . .
O8B N2 O8A 56.5(8) . .
O7A N2 O8A 130.3(10) . .
O7B N2 C18 119.6(8) . .
O8B N2 C18 126.1(9) . .
O7A N2 C18 114.2(8) . .
O8A N2 C18 115.4(8) . .
O9 N3 O10 119.9(7) . .
O9 N3 C27 119.5(7) . .
O10 N3 C27 120.1(6) . .
O13B N4 O14A 118.9(14) . .
O13B N4 O14B 115.6(15) . .
O14A N4 O14B 36.2(10) . .
O13B N4 O13A 33.8(12) . .
O14A N4 O13A 120.2(13) . .
O14B N4 O13A 139.4(13) . .
O13B N4 C9 118.4(11) . .
O14A N4 C9 122.6(10) . .
O14B N4 C9 112.3(10) . .
O13A N4 C9 107.9(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O6 1.922(4) .
Cu3 O1 1.928(4) .
Cu3 O4 1.989(4) .
Cu3 O2 2.075(4) .
Cu3 O16 2.093(4) 1_655
Cu3 Cu1 2.9980(10) .
Cu2 O15 1.909(4) 4_675
Cu2 O3 1.943(4) .
Cu2 O1 1.946(4) .
Cu2 O6 1.995(4) 4_575
Cu2 Cu1 2.9898(10) .
Cu1 O18 1.910(4) 2_655
Cu1 O1 1.940(4) .
Cu1 O5 1.942(4) .
Cu1 O6 1.988(4) 4_575
Cu1 O4 2.416(4) 4_575
O1 H1 0.8500 .
O2 C1 1.261(8) .
O3 C1 1.268(8) .
O4 C15 1.270(7) .
O4 Cu1 2.416(4) 4_576
O5 C15 1.254(7) .
O6 Cu1 1.988(4) 4_576
O6 Cu2 1.995(4) 4_576
O6 H6 0.8500 .
O7A N2 1.221(8) .
O7B N2 1.219(8) .
O8A N2 1.227(8) .
O8B N2 1.219(8) .
O9 N3 1.207(6) .
O10 N3 1.209(9) .
O11A N1 1.229(9) .
O11B N1 1.210(8) .
O11B O12B 1.82(2) .
O12A N1 1.222(9) .
O12B N1 1.226(9) .
O13A N4 1.238(9) .
O13B N4 1.209(8) .
O14A N4 1.218(9) .
O14B N4 1.225(9) .
O15 C28 1.255(7) .
O15 Cu2 1.909(4) 4_476
O16 C28 1.258(7) .
O16 Cu3 2.093(4) 1_455
O17 C14 1.244(8) .
O18 C14 1.257(8) .
O18 Cu1 1.910(4) 2_645
O19 C30 1.497(14) .
O19 H19 0.8500 .
O20 C34 1.486(12) .
O20 H20 0.8498 .
C1 C2 1.486(8) .
C2 C7 1.378(10) .
C2 C3 1.388(10) .
C3 C4 1.351(11) .
C3 H3A 0.9300 .
C4 C5 1.370(12) .
C4 H4A 0.9300 .
C5 C6 1.391(14) .
C5 C8 1.502(10) .
C6 C7 1.359(12) .
C6 N1 1.521(13) .
C7 H7A 0.9300 .
C8 C9 1.345(13) .
C8 C13 1.376(12) .
C9 C10 1.389(11) .
C9 N4 1.513(13) .
C10 C11 1.365(10) .
C10 H10A 0.9300 .
C11 C12 1.365(11) .
C11 C14 1.483(9) .
C12 C13 1.378(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.494(8) .
C16 C21 1.360(9) .
C16 C17 1.373(9) .
C17 C18 1.382(9) .
C17 H17A 0.9300 .
C18 C19 1.420(10) .
C18 N2 1.451(9) .
C19 C20 1.419(10) .
C19 C22 1.503(8) .
C20 C21 1.349(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.356(9) .
C22 C27 1.369(10) .
C23 C24 1.395(9) .
C23 H23A 0.9300 .
C24 C25 1.377(9) .
C24 H24A 0.9300 .
C25 C26 1.395(9) .
C25 C28 1.490(8) .
C26 C27 1.381(10) .
C26 H26A 0.9300 .
C27 N3 1.461(9) .
C29 C30 1.502(16) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.509(16) .
C30 H30A 0.9800 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C34 1.512(15) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.494(15) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9800 .
