#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116115.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_7116115
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                 107.143(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3248(19)
_cell_length_b                   32.715(4)
_cell_length_c                   10.0565(13)
_cell_measurement_reflns_used    4714
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      1.46
_cell_volume                     4817.8(10)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33567
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0679
_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)+(0.0862P)²+12.7397P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                5780
_reflns_number_total             8360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           522c
_cod_original_cell_volume        4817.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116115
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 0.83487(5) 0.77455(2) 0.53219(8) 0.0225(2) Uani 1 1 d . . .
Cu2 Cu 0.98277(5) 0.71722(2) 0.51079(8) 0.0254(2) Uani 1 1 d . . .
Cu3 Cu 0.90931(5) 0.71617(2) 0.76875(8) 0.0234(2) Uani 1 1 d . . .
O1 O 0.8725(3) 0.71822(12) 0.5680(4) 0.0219(9) Uani 1 1 d D . .
H1A H 0.8324 0.7007 0.5279 0.026 Uiso 1 1 d R . .
O2 O 0.9585(3) 0.65696(14) 0.7607(5) 0.0369(12) Uani 1 1 d . . .
O3 O 1.0192(3) 0.66232(13) 0.5814(5) 0.0309(10) Uani 1 1 d . . .
O4 O 0.7841(3) 0.72738(14) 0.7804(5) 0.0293(10) Uani 1 1 d . . .
O5 O 0.7265(3) 0.76667(14) 0.5913(5) 0.0311(10) Uani 1 1 d . . .
O6 O 0.9451(3) 0.72493(12) 0.9664(4) 0.0246(9) Uani 1 1 d D . .
H6A H 0.9852 0.7080 1.0106 0.029 Uiso 1 1 d R . .
O7A O 0.4668(12) 0.8470(4) 0.623(2) 0.095(5) Uani 0.50 1 d PDU A 1
O7B O 0.4484(12) 0.8383(5) 0.5456(16) 0.080(4) Uani 0.50 1 d PDU A 2
O8A O 0.3663(10) 0.8301(5) 0.6667(18) 0.103(4) Uani 0.50 1 d PDU A 1
O8B O 0.3438(6) 0.8073(4) 0.5899(13) 0.062(3) Uani 0.50 1 d PDU A 2
O9 O 0.4873(4) 0.8110(2) 0.9677(8) 0.086(2) Uani 1 1 d DU . .
O10 O 0.3790(5) 0.8423(2) 1.0130(9) 0.101(3) Uani 1 1 d DU . .
O11A O 1.2603(11) 0.5070(5) 0.7053(18) 0.095(5) Uani 0.50 1 d PDU B 1
O11B O 1.2283(15) 0.4970(4) 0.622(2) 0.123(7) Uani 0.50 1 d PDU B 2
O12A O 1.1915(19) 0.5408(9) 0.5076(17) 0.173(9) Uani 0.50 1 d PDU B 1
O12B O 1.2526(13) 0.5599(6) 0.590(2) 0.129(7) Uani 0.50 1 d PDU B 2
O13A O 1.2324(13) 0.5120(5) 0.984(2) 0.106(5) Uani 0.50 1 d PDU C 1
O13B O 1.1975(14) 0.5209(3) 1.004(2) 0.106(5) Uani 0.50 1 d PDU C 2
O14A O 1.1782(11) 0.4718(4) 1.1274(13) 0.078(4) Uani 0.50 1 d PDU C 1
O14B O 1.2384(15) 0.4686(6) 1.1246(17) 0.135(7) Uani 0.50 1 d PDU C 2
O15 O 0.0887(3) 0.77835(14) 0.9472(5) 0.0337(11) Uani 1 1 d . . .
O16 O 0.0352(3) 0.73946(14) 0.7589(5) 0.0304(11) Uani 1 1 d . . .
O17 O 1.1076(4) 0.31916(16) 0.7370(6) 0.0524(14) Uani 1 1 d . . .
O18 O 1.1743(3) 0.33264(13) 0.9587(5) 0.0387(12) Uani 1 1 d . . .
O19 O 0.7362(9) 0.6628(3) 0.4423(12) 0.186(4) Uani 1 1 d DU . .
H19 H 0.7762 0.6632 0.3992 0.279 Uiso 1 1 d R . .
O20 O 1.0697(9) 0.6702(4) 1.1127(14) 0.202(6) Uani 1 1 d DU . .
H20 H 1.0261 0.6711 1.1489 0.302 Uiso 1 1 d R . .
C1 C 0.9995(5) 0.64353(19) 0.6780(7) 0.0316(15) Uani 1 1 d . . .
C2 C 1.0294(5) 0.5998(2) 0.6980(8) 0.0362(17) Uani 1 1 d . . .
C3 C 0.9845(6) 0.5726(2) 0.7605(10) 0.057(2) Uani 1 1 d . . .
H3A H 0.9356 0.5815 0.7900 0.068 Uiso 1 1 calc R . .
C4 C 1.0123(7) 0.5324(3) 0.7792(11) 0.069(3) Uani 1 1 d . . .
H4A H 0.9802 0.5143 0.8186 0.083 Uiso 1 1 calc R . .
C5 C 1.0867(6) 0.5180(2) 0.7409(9) 0.053(2) Uani 1 1 d . . .
C6 C 1.1280(6) 0.5452(3) 0.6777(10) 0.059(2) Uani 1 1 d . B .
C7 C 1.1001(6) 0.5853(2) 0.6537(9) 0.051(2) Uani 1 1 d . . .
H7A H 1.1293 0.6027 0.6073 0.062 Uiso 1 1 calc R . .
C8 C 1.1096(6) 0.4735(2) 0.7650(9) 0.055(2) Uani 1 1 d . . .
C9 C 1.1525(7) 0.4567(3) 0.8935(10) 0.064(3) Uani 1 1 d . C .
C10 C 1.1643(6) 0.4152(2) 0.9167(10) 0.059(2) Uani 1 1 d . . .
H10A H 1.1945 0.4053 1.0050 0.070 Uiso 1 1 calc R . .
C11 C 1.1313(5) 0.3891(2) 0.8091(8) 0.0427(19) Uani 1 1 d . . .
C12 C 1.0855(7) 0.4042(2) 0.6820(9) 0.062(3) Uani 1 1 d . . .
H12A H 1.0600 0.3864 0.6088 0.075 Uiso 1 1 calc R . .
C13 C 1.0764(8) 0.4461(3) 0.6607(10) 0.071(3) Uani 1 1 d . . .
H13A H 1.0467 0.4558 0.5719 0.085 Uiso 1 1 calc R . .
C14 C 1.1375(5) 0.3436(2) 0.8321(8) 0.0377(17) Uani 1 1 d . . .
C15 C 0.7199(4) 0.74722(19) 0.6952(7) 0.0275(15) Uani 1 1 d . . .
C16 C 0.6294(4) 0.7478(2) 0.7222(7) 0.0301(15) Uani 1 1 d . . .
C17 C 0.5709(5) 0.7800(2) 0.6692(8) 0.0421(19) Uani 1 1 d . . .
H17A H 0.5888 0.8007 0.6192 0.051 Uiso 1 1 calc R . .
C18 C 0.4857(5) 0.7815(3) 0.6907(9) 0.051(2) Uani 1 1 d . A .
C19 C 0.4577(5) 0.7521(3) 0.7701(8) 0.0437(19) Uani 1 1 d . . .
C20 C 0.5179(5) 0.7193(2) 0.8191(8) 0.0406(19) Uani 1 1 d . . .
H20A H 0.5011 0.6986 0.8699 0.049 Uiso 1 1 calc R . .
C21 C 0.6008(4) 0.7172(2) 0.7937(8) 0.0354(16) Uani 1 1 d . . .
H21A H 0.6384 0.6947 0.8253 0.042 Uiso 1 1 calc R . .
C22 C 0.3680(5) 0.7532(3) 0.8026(8) 0.0417(18) Uani 1 1 d . . .
C23 C 0.3064(5) 0.7230(3) 0.7507(8) 0.050(2) Uani 1 1 d . . .
H23A H 0.3238 0.7009 0.7059 0.060 Uiso 1 1 calc R . .
C24 C 0.2179(5) 0.7239(2) 0.7624(8) 0.0430(19) Uani 1 1 d . . .
H24A H 0.1764 0.7035 0.7212 0.052 Uiso 1 1 calc R . .
C25 C 0.1923(4) 0.7549(2) 0.8346(7) 0.0307(15) Uani 1 1 d . . .
C26 C 0.2555(5) 0.7846(2) 0.8962(8) 0.0392(18) Uani 1 1 d . . .
H26A H 0.2397 0.8052 0.9485 0.047 Uiso 1 1 calc R . .
C27 C 0.3426(5) 0.7838(2) 0.8802(8) 0.0430(19) Uani 1 1 d . . .
C28 C 0.0978(4) 0.75778(19) 0.8472(6) 0.0235(14) Uani 1 1 d . . .
C29 C 0.7007(14) 0.6223(5) 0.6247(13) 0.207(6) Uani 1 1 d DU . .
H29A H 0.7480 0.6358 0.6954 0.311 Uiso 1 1 calc R . .
H29B H 0.6936 0.5949 0.6536 0.311 Uiso 1 1 calc R . .
H29C H 0.6443 0.6369 0.6105 0.311 Uiso 1 1 calc R . .
C30 C 0.7266(8) 0.6214(3) 0.4875(14) 0.200(5) Uani 1 1 d DU . .
H30A H 0.7841 0.6065 0.5015 0.240 Uiso 1 1 calc R . .
C31 C 0.6490(14) 0.5994(4) 0.3764(16) 0.212(6) Uani 1 1 d DU . .
H31A H 0.6637 0.5985 0.2900 0.319 Uiso 1 1 calc R . .
H31B H 0.5928 0.6141 0.3635 0.319 Uiso 1 1 calc R . .
H31C H 0.6424 0.5721 0.4068 0.319 Uiso 1 1 calc R . .
C32 C 1.1382(14) 0.6138(6) 1.2668(18) 0.237(12) Uani 1 1 d D . .
H32A H 1.0895 0.6146 1.3088 0.355 Uiso 1 1 calc R . .
H32B H 1.1869 0.6313 1.3177 0.355 Uiso 1 1 calc R . .
H32C H 1.1603 0.5863 1.2687 0.355 Uiso 1 1 calc R . .
C33 C 1.1025(10) 0.6286(4) 1.1147(15) 0.216(10) Uani 1 1 d DU . .
H33A H 1.0526 0.6109 1.0627 0.259 Uiso 1 1 calc R . .
C34 C 1.1809(15) 0.6274(6) 1.047(2) 0.249(12) Uani 1 1 d DU . .
H34A H 1.1586 0.6364 0.9524 0.373 Uiso 1 1 calc R . .
H34B H 1.2035 0.6000 1.0499 0.373 Uiso 1 1 calc R . .
H34C H 1.2293 0.6451 1.0977 0.373 Uiso 1 1 calc R . .
N1 N 1.2110(10) 0.5332(4) 0.6321(17) 0.142(5) Uani 1 1 d DU . .
N2 N 0.4259(5) 0.8151(3) 0.6248(9) 0.070(2) Uani 1 1 d DU . .
N3 N 0.4061(4) 0.8150(2) 0.9532(8) 0.0534(18) Uani 1 1 d DU . .
N4 N 1.1890(8) 0.4842(3) 1.0184(11) 0.100(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 164.2(2) 2_756 .
O18 Cu1 O5 92.0(2) 2_756 .
O1 Cu1 O5 92.98(18) . .
O18 Cu1 O6 95.13(18) 2_756 4_575
O1 Cu1 O6 80.44(16) . 4_575
O5 Cu1 O6 172.74(18) . 4_575
O18 Cu1 O4 94.04(19) 2_756 4_575
O1 Cu1 O4 98.99(16) . 4_575
O5 Cu1 O4 106.09(17) . 4_575
O6 Cu1 O4 72.21(16) 4_575 4_575
O18 Cu1 Cu2 133.95(15) 2_756 .
O1 Cu1 Cu2 39.32(11) . .
O5 Cu1 Cu2 132.29(14) . .
O6 Cu1 Cu2 41.14(12) 4_575 .
O4 Cu1 Cu2 85.72(10) 4_575 .
O18 Cu1 Cu3 127.69(16) 2_756 .
O1 Cu1 Cu3 39.00(12) . .
O5 Cu1 Cu3 80.34(13) . .
O6 Cu1 Cu3 96.19(12) 4_575 .
O4 Cu1 Cu3 137.94(11) 4_575 .
Cu2 Cu1 Cu3 62.62(2) . .
O15 Cu2 O1 174.28(18) 4_675 .
O15 Cu2 O3 90.64(18) 4_675 .
O1 Cu2 O3 95.08(17) . .
O15 Cu2 O6 94.10(17) 4_675 4_575
O1 Cu2 O6 80.22(16) . 4_575
O3 Cu2 O6 171.74(18) . 4_575
O15 Cu2 Cu1 135.14(13) 4_675 .
O1 Cu2 Cu1 39.18(11) . .
O3 Cu2 Cu1 133.71(13) . .
O6 Cu2 Cu1 41.06(11) 4_575 .
O6 Cu3 O1 169.44(17) . .
O6 Cu3 O4 84.12(18) . .
O1 Cu3 O4 93.79(17) . .
O6 Cu3 O2 100.51(18) . .
O1 Cu3 O2 89.37(17) . .
O4 Cu3 O2 122.55(19) . .
O6 Cu3 O16 90.49(17) . 1_655
O1 Cu3 O16 85.84(17) . 1_655
O4 Cu3 O16 148.14(19) . 1_655
O2 Cu3 O16 89.31(19) . 1_655
O6 Cu3 Cu1 130.62(12) . .
O1 Cu3 Cu1 39.06(11) . .
O4 Cu3 Cu1 77.40(13) . .
O2 Cu3 Cu1 128.06(13) . .
O16 Cu3 Cu1 82.64(13) 1_655 .
Cu3 O1 Cu1 101.94(18) . .
Cu3 O1 Cu2 107.36(19) . .
Cu1 O1 Cu2 101.50(17) . .
Cu3 O1 H1A 114.8 . .
Cu1 O1 H1A 114.8 . .
Cu2 O1 H1A 114.8 . .
C1 O2 Cu3 127.2(4) . .
C1 O3 Cu2 128.5(4) . .
C15 O4 Cu3 128.3(4) . .
C15 O4 Cu1 131.5(4) . 4_576
Cu3 O4 Cu1 92.23(17) . 4_576
C15 O5 Cu1 127.6(4) . .
Cu3 O6 Cu1 109.5(2) . 4_576
Cu3 O6 Cu2 110.5(2) . 4_576
Cu1 O6 Cu2 97.80(17) 4_576 4_576
Cu3 O6 H6A 112.7 . .
Cu1 O6 H6A 112.7 4_576 .
Cu2 O6 H6A 112.7 4_576 .
N2 O7A O8A 42.0(7) . .
N2 O8A O7A 42.2(8) . .
C28 O15 Cu2 127.9(4) . 4_476
C28 O16 Cu3 131.5(4) . 1_455
C14 O18 Cu1 108.0(4) . 2_746
C30 O19 H19 109.4 . .
C33 O20 H20 109.9 . .
O3 C1 O2 128.2(6) . .
O3 C1 C2 115.9(6) . .
O2 C1 C2 115.9(6) . .
C7 C2 C3 118.2(7) . .
C7 C2 C1 121.7(6) . .
C3 C2 C1 120.1(7) . .
C4 C3 C2 119.9(8) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C3 C4 C5 122.1(8) . .
C3 C4 H4A 118.9 . .
C5 C4 H4A 118.9 . .
C6 C5 C4 116.3(7) . .
C6 C5 C8 126.5(8) . .
C4 C5 C8 117.1(8) . .
C5 C6 C7 122.9(8) . .
C5 C6 N1 121.2(8) . .
C7 C6 N1 115.9(9) . .
C2 C7 C6 120.3(8) . .
C2 C7 H7A 119.8 . .
C6 C7 H7A 119.8 . .
C13 C8 C9 115.4(8) . .
C13 C8 C5 119.9(8) . .
C9 C8 C5 124.1(8) . .
C8 C9 C10 123.4(8) . .
C8 C9 N4 120.0(8) . .
C10 C9 N4 116.5(9) . .
C11 C10 C9 119.1(8) . .
C11 C10 H10A 120.4 . .
C9 C10 H10A 120.4 . .
C10 C11 C12 119.3(7) . .
C10 C11 C14 120.7(7) . .
C12 C11 C14 119.8(7) . .
C11 C12 C13 120.4(9) . .
C11 C12 H12A 119.8 . .
C13 C12 H12A 119.8 . .
C8 C13 C12 122.2(9) . .
C8 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
O17 C14 O18 123.0(6) . .
O17 C14 C11 122.2(7) . .
O18 C14 C11 114.7(7) . .
O5 C15 O4 125.6(5) . .
O5 C15 C16 117.0(6) . .
O4 C15 C16 117.4(6) . .
C21 C16 C17 119.1(6) . .
C21 C16 C15 122.8(6) . .
C17 C16 C15 118.1(6) . .
C16 C17 C18 119.9(7) . .
C16 C17 H17A 120.1 . .
C18 C17 H17A 120.1 . .
C17 C18 C19 121.9(7) . .
C17 C18 N2 116.7(7) . .
C19 C18 N2 121.4(7) . .
C18 C19 C20 116.4(6) . .
C18 C19 C22 124.2(7) . .
C20 C19 C22 119.4(7) . .
C21 C20 C19 121.6(7) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
C20 C21 C16 120.9(7) . .
C20 C21 H21A 119.5 . .
C16 C21 H21A 119.5 . .
C23 C22 C27 117.3(7) . .
C23 C22 C19 118.4(7) . .
C27 C22 C19 124.3(7) . .
C22 C23 C24 122.3(7) . .
C22 C23 H23A 118.9 . .
C24 C23 H23A 118.9 . .
C25 C24 C23 119.9(7) . .
C25 C24 H24A 120.1 . .
C23 C24 H24A 120.1 . .
C24 C25 C26 119.0(6) . .
C24 C25 C28 121.9(6) . .
C26 C25 C28 119.1(6) . .
C25 C26 C27 120.2(7) . .
C25 C26 H26A 119.9 . .
C27 C26 H26A 119.9 . .
C26 C27 C22 121.1(7) . .
C26 C27 N3 116.8(7) . .
C22 C27 N3 122.1(7) . .
O16 C28 O15 125.8(6) . .
O16 C28 C25 118.0(5) . .
O15 C28 C25 116.2(6) . .
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 109.8(3) . .
O19 C30 C31 109.5(3) . .
C29 C30 C31 108.0(4) . .
O19 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
C31 C30 H30A 109.8 . .
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 . .
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 C32 109.2(3) . .
O20 C33 C34 109.2(3) . .
C32 C33 C34 109.4(4) . .
O20 C33 H33A 109.6 . .
C32 C33 H33A 109.6 . .
C34 C33 H33A 109.6 . .
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 O12A 96(2) . .
O11B N1 O12B 121(2) . .
O12A N1 O12B 60.0(15) . .
O11B N1 O11A 43.0(12) . .
O12A N1 O11A 132(2) . .
O12B N1 O11A 114.2(19) . .
O11B N1 C6 119.7(16) . .
O12A N1 C6 106.3(17) . .
O12B N1 C6 118.8(15) . .
O11A N1 C6 114.8(14) . .
O8A N2 O7A 95.8(15) . .
O8A N2 O7B 111.2(13) . .
O7A N2 O7B 38.3(10) . .
O8A N2 O8B 51.1(10) . .
O7A N2 O8B 131.3(13) . .
O7B N2 O8B 113.9(13) . .
O8A N2 C18 125.5(11) . .
O7A N2 C18 113.2(11) . .
O7B N2 C18 120.3(10) . .
O8B N2 C18 115.2(9) . .
O10 N3 O9 120.5(8) . .
O10 N3 C27 119.4(7) . .
O9 N3 C27 119.6(7) . .
O13B N4 O14B 116.9(17) . .
O13B N4 O14A 118.5(16) . .
O14B N4 O14A 45.0(12) . .
O13B N4 O13A 32.6(13) . .
O14B N4 O13A 107.8(18) . .
O14A N4 O13A 136.1(16) . .
O13B N4 C9 120.9(13) . .
O14B N4 C9 117.4(14) . .
O14A N4 C9 115.6(11) . .
O13A N4 C9 107.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.910(4) 2_756
Cu1 O1 1.933(4) .
Cu1 O5 1.940(4) .
Cu1 O6 1.988(4) 4_575
Cu1 O4 2.420(4) 4_575
Cu1 Cu2 2.9980(10) .
Cu1 Cu3 3.0013(11) .
Cu2 O15 1.918(4) 4_675
Cu2 O1 1.939(4) .
Cu2 O3 1.952(4) .
Cu2 O6 1.991(4) 4_575
Cu3 O6 1.921(4) .
Cu3 O1 1.931(4) .
Cu3 O4 1.991(4) .
Cu3 O2 2.089(4) .
Cu3 O16 2.103(4) 1_655
O1 H1A 0.8499 .
O2 C1 1.261(8) .
O3 C1 1.259(8) .
O4 C15 1.276(8) .
O4 Cu1 2.420(4) 4_576
O5 C15 1.252(8) .
O6 Cu1 1.988(4) 4_576
O6 Cu2 1.991(4) 4_576
O6 H6A 0.8500 .
O7A N2 1.220(5) .
O7A O8A 1.81(2) .
O7B N2 1.221(5) .
O8A N2 1.216(5) .
O8B N2 1.230(5) .
O9 N3 1.217(5) .
O10 N3 1.215(5) .
O11A N1 1.230(5) .
O11B N1 1.222(6) .
O12A N1 1.224(6) .
O12B N1 1.227(6) .
O13A N4 1.235(6) .
O13B N4 1.221(5) .
O14A N4 1.225(5) .
O14B N4 1.223(6) .
O15 C28 1.251(7) .
O15 Cu2 1.918(4) 4_476
O16 C28 1.251(7) .
O16 Cu3 2.103(4) 1_455
O17 C14 1.227(9) .
O18 C14 1.283(9) .
O18 Cu1 1.910(4) 2_746
O19 C30 1.449(2) .
O19 H19 0.8500 .
O20 C33 1.448(2) .
O20 H20 0.8501 .
C1 C2 1.499(9) .
C2 C7 1.370(10) .
C2 C3 1.383(10) .
C3 C4 1.380(11) .
C3 H3A 0.9300 .
C4 C5 1.388(12) .
C4 H4A 0.9300 .
C5 C6 1.353(12) .
C5 C8 1.502(10) .
C6 C7 1.380(11) .
C6 N1 1.526(16) .
C7 H7A 0.9300 .
C8 C13 1.358(12) .
C8 C9 1.379(12) .
C9 C10 1.381(11) .
C9 N4 1.512(13) .
C10 C11 1.355(11) .
C10 H10A 0.9300 .
C11 C12 1.358(11) .
C11 C14 1.504(10) .
C12 C13 1.389(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.490(8) .
C16 C21 1.378(10) .
C16 C17 1.385(10) .
C17 C18 1.385(10) .
C17 H17A 0.9300 .
C18 C19 1.397(11) .
C18 N2 1.460(10) .
C19 C20 1.405(11) .
C19 C22 1.503(9) .
C20 C21 1.370(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.360(11) .
C22 C27 1.394(11) .
C23 C24 1.395(10) .
C23 H23A 0.9300 .
C24 C25 1.371(10) .
C24 H24A 0.9300 .
C25 C26 1.383(10) .
C25 C28 1.494(8) .
C26 C27 1.390(10) .
C26 H26A 0.9300 .
C27 N3 1.453(10) .
C29 C30 1.544(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.547(4) .
C30 H30A 0.9800 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.543(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.544(4) .
C33 H33A 0.9800 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
