#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:45:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116118.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_7116118
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                 106.5650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3332(15)
_cell_length_b                   32.852(3)
_cell_length_c                   10.1075(10)
_cell_measurement_reflns_used    7609
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      1.18
_cell_volume                     4880.1(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            33903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_correction_T_min  0.8314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0800
_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)+(0.0962P)²+31.0992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                6481
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           616a
_cod_original_cell_volume        4880.2(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116118
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 0.57981(5) 0.21666(2) 0.22383(8) 0.0222(2) Uani 1 1 d . . .
Cu2 Cu 0.50667(5) 0.21733(2) 0.48218(9) 0.0253(2) Uani 1 1 d . . .
Cu1 Cu 0.65344(5) 0.27473(2) 0.45904(8) 0.0211(2) Uani 1 1 d . . .
O1 O 0.6172(3) 0.21805(12) 0.4237(4) 0.0211(9) Uani 1 1 d . . .
H1 H 0.6573 0.2006 0.4628 0.025 Uiso 1 1 d RD . .
O2 O 0.5319(3) 0.15800(13) 0.2335(5) 0.0338(11) Uani 1 1 d . . .
O3 O 0.4715(3) 0.16262(13) 0.4134(5) 0.0304(11) Uani 1 1 d . . .
O4 O 0.7049(3) 0.22826(15) 0.2105(5) 0.0292(10) Uani 1 1 d . . .
O5 O 0.7619(3) 0.26697(15) 0.3987(5) 0.0308(11) Uani 1 1 d . . .
O6 O 0.5437(3) 0.27520(12) 0.5267(4) 0.0209(9) Uani 1 1 d . . .
H6 H 0.5036 0.2921 0.4839 0.025 Uiso 1 1 d R . .
O7A O 1.0466(12) 0.3345(5) 0.4569(15) 0.087(2) Uani 0.50 1 d PDU A 1
O7B O 1.0254(12) 0.3459(4) 0.3929(19) 0.087(2) Uani 0.50 1 d PDU A 2
O8A O 1.0968(11) 0.3369(4) 0.2912(15) 0.087(2) Uani 0.50 1 d PDU A 1
O8B O 1.1423(7) 0.3071(5) 0.3995(17) 0.087(2) Uani 0.50 1 d PDU A 2
O9A O 1.0034(6) 0.3045(5) 0.0009(18) 0.069(3) Uani 0.50 1 d PDU B 1
O9B O 1.0044(6) 0.3143(5) 0.0377(18) 0.069(3) Uani 0.50 1 d PDU B 2
O10A O 1.1174(10) 0.3457(3) 0.0047(15) 0.066(3) Uani 0.50 1 d PDU B 1
O10B O 1.1058(10) 0.3364(4) -0.0475(13) 0.066(3) Uani 0.50 1 d PDU B 2
O11A O 0.2742(13) -0.0036(5) 0.387(2) 0.099(5) Uani 0.50 1 d PDU C 1
O11B O 0.2409(13) 0.0026(5) 0.296(2) 0.104(6) Uani 0.50 1 d PDU D 2
O12A O 0.2770(16) 0.0509(7) 0.475(2) 0.136(6) Uani 0.50 1 d PDU C 1
O12B O 0.2258(15) 0.0587(6) 0.366(3) 0.136(6) Uani 0.50 1 d PDU D 2
O13A O 0.2941(15) 0.0184(3) 0.008(2) 0.101(3) Uani 0.50 1 d PDU E 1
O13B O 0.2649(13) 0.0096(5) 0.021(2) 0.101(3) Uani 0.50 1 d PDU E 2
O14A O 0.2941(14) -0.0303(6) -0.1284(13) 0.101(3) Uani 0.50 1 d PDU E 1
O14B O 0.3387(13) -0.0266(7) -0.1091(16) 0.101(3) Uani 0.50 1 d PDU E 2
O15 O 1.4012(3) 0.27866(14) 0.0478(5) 0.0324(11) Uani 1 1 d . . .
O16 O 1.4540(3) 0.23979(14) 0.2346(5) 0.0295(10) Uani 1 1 d . . .
O17 O 0.4013(4) -0.18022(16) 0.2702(6) 0.0519(15) Uani 1 1 d . . .
O18 O 0.3370(3) -0.16749(14) 0.0473(5) 0.0365(12) Uani 1 1 d . . .
O19 O 0.7359(11) 0.1637(5) 0.5477(16) 0.209(5) Uani 1 1 d DU . .
H19 H 0.709(11) 0.158(3) 0.608(16) 0.313 Uiso 1 1 d D . .
O20 O 0.4255(13) 0.3262(5) 0.3829(19) 0.240(6) Uani 1 1 d DU . .
H20 H 0.41(2) 0.317(4) 0.301(5) 0.360 Uiso 1 1 d D . .
C1 C 0.4924(5) 0.1438(2) 0.3167(8) 0.0323(16) Uani 1 1 d . . .
C2 C 0.4652(5) 0.1000(2) 0.2989(8) 0.0334(16) Uani 1 1 d . . .
C3 C 0.5110(7) 0.0737(2) 0.2367(10) 0.056(2) Uani 1 1 d . . .
H3A H 0.5581 0.0835 0.2044 0.067 Uiso 1 1 calc R . .
C4 C 0.4879(7) 0.0326(3) 0.2214(11) 0.064(3) Uani 1 1 d . . .
H4A H 0.5220 0.0150 0.1836 0.077 Uiso 1 1 calc R . .
C5 C 0.4143(6) 0.0173(2) 0.2617(9) 0.052(2) Uani 1 1 d . . .
C6 C 0.3699(6) 0.0445(2) 0.3252(11) 0.057(2) Uani 1 1 d D . .
C7 C 0.3951(6) 0.0849(2) 0.3460(10) 0.050(2) Uani 1 1 d . . .
H7A H 0.3649 0.1020 0.3917 0.061 Uiso 1 1 calc R . .
C8 C 0.3933(6) -0.0268(2) 0.2402(10) 0.052(2) Uani 1 1 d . . .
C9 C 0.3514(7) -0.0436(2) 0.1128(10) 0.062(3) Uani 1 1 d . E .
C10 C 0.3427(7) -0.0850(2) 0.0888(10) 0.057(2) Uani 1 1 d . . .
H10A H 0.3136 -0.0950 0.0012 0.068 Uiso 1 1 calc R C .
C11 C 0.3779(5) -0.1113(2) 0.1971(9) 0.0403(18) Uani 1 1 d . . .
C12 C 0.4210(7) -0.0953(2) 0.3243(10) 0.059(3) Uani 1 1 d . . .
H12A H 0.4453 -0.1127 0.3980 0.071 Uiso 1 1 calc R C .
C13 C 0.4291(8) -0.0539(3) 0.3448(11) 0.065(3) Uani 1 1 d . . .
H13A H 0.4596 -0.0440 0.4319 0.079 Uiso 1 1 calc R . .
C14 C 0.3732(5) -0.1567(2) 0.1753(9) 0.0378(18) Uani 1 1 d . . .
C15 C 0.7683(4) 0.24786(19) 0.2959(7) 0.0253(14) Uani 1 1 d . . .
C16 C 0.8588(4) 0.2483(2) 0.2681(7) 0.0274(15) Uani 1 1 d . . .
C17 C 0.9169(6) 0.2806(3) 0.3217(9) 0.046(2) Uani 1 1 d . . .
H17A H 0.8996 0.3009 0.3732 0.055 Uiso 1 1 calc R . .
C18 C 1.0003(5) 0.2819(3) 0.2969(8) 0.045(2) Uani 1 1 d . A .
C19 C 1.0306(5) 0.2521(3) 0.2194(8) 0.0418(19) Uani 1 1 d . . .
C20 C 0.9727(4) 0.2193(3) 0.1750(8) 0.0394(19) Uani 1 1 d . . .
H20A H 0.9918 0.1977 0.1307 0.047 Uiso 1 1 calc R . .
C21 C 0.8864(5) 0.2180(2) 0.1951(8) 0.0405(18) Uani 1 1 d . . .
H21A H 0.8474 0.1965 0.1591 0.049 Uiso 1 1 calc R . .
C22 C 1.1207(5) 0.2535(3) 0.1907(8) 0.043(2) Uani 1 1 d . . .
C23 C 1.1845(5) 0.2230(3) 0.2453(9) 0.048(2) Uani 1 1 d . . .
H23A H 1.1672 0.2012 0.2911 0.058 Uiso 1 1 calc R . .
C24 C 1.2709(5) 0.2239(2) 0.2339(8) 0.0379(18) Uani 1 1 d . . .
H24A H 1.3121 0.2037 0.2753 0.045 Uiso 1 1 calc R . .
C25 C 1.2976(4) 0.2551(2) 0.1603(7) 0.0317(16) Uani 1 1 d . . .
C26 C 1.2334(4) 0.2844(2) 0.0959(8) 0.0346(17) Uani 1 1 d . . .
H26A H 1.2490 0.3047 0.0428 0.041 Uiso 1 1 calc R . .
C27 C 1.1468(5) 0.2831(2) 0.1112(8) 0.0351(17) Uani 1 1 d U B .
C28 C 1.3935(4) 0.25801(19) 0.1493(7) 0.0238(14) Uani 1 1 d . . .
C29 C 0.8445(14) 0.1090(6) 0.6394(18) 0.221(5) Uani 1 1 d DU . .
H29A H 0.8213 0.1088 0.7181 0.332 Uiso 1 1 calc R . .
H29B H 0.8970 0.1263 0.6578 0.332 Uiso 1 1 calc R . .
H29C H 0.8611 0.0819 0.6211 0.332 Uiso 1 1 calc R . .
C30 C 0.7702(10) 0.1253(4) 0.5121(14) 0.219(5) Uani 1 1 d DU . .
H30A H 0.7204 0.1056 0.4845 0.263 Uiso 1 1 calc R . .
C31 C 0.8118(12) 0.1323(6) 0.3913(16) 0.222(5) Uani 1 1 d DU . .
H31A H 0.8172 0.1612 0.3767 0.266 Uiso 1 1 calc R . .
H31B H 0.8721 0.1204 0.4135 0.266 Uiso 1 1 calc R . .
C32 C 0.7502(16) 0.1125(7) 0.2587(16) 0.227(5) Uani 1 1 d DU . .
H32A H 0.7791 0.1145 0.1862 0.341 Uiso 1 1 calc R . .
H32B H 0.6927 0.1264 0.2313 0.341 Uiso 1 1 calc R . .
H32C H 0.7405 0.0844 0.2761 0.341 Uiso 1 1 calc R . .
C33 C 0.3091(16) 0.3630(7) 0.455(2) 0.244(6) Uani 1 1 d DU . .
H33A H 0.3322 0.3547 0.5493 0.366 Uiso 1 1 calc R . .
H33B H 0.2659 0.3434 0.4049 0.366 Uiso 1 1 calc R . .
H33C H 0.2800 0.3891 0.4505 0.366 Uiso 1 1 calc R . .
C34 C 0.3886(12) 0.3663(5) 0.3896(15) 0.243(5) Uani 1 1 d DU . .
H34A H 0.4360 0.3841 0.4461 0.291 Uiso 1 1 calc R . .
C35 C 0.3530(17) 0.3839(5) 0.2424(15) 0.243(6) Uani 1 1 d DU . .
H35A H 0.2923 0.3736 0.1989 0.292 Uiso 1 1 calc R . .
H35B H 0.3923 0.3752 0.1876 0.292 Uiso 1 1 calc R . .
C36 C 0.3507(19) 0.4310(5) 0.247(2) 0.247(6) Uani 1 1 d DU . .
H36A H 0.3259 0.4414 0.1553 0.371 Uiso 1 1 calc R . .
H36B H 0.4113 0.4412 0.2851 0.371 Uiso 1 1 calc R . .
H36C H 0.3133 0.4395 0.3038 0.371 Uiso 1 1 calc R . .
N1A N 0.3142(12) 0.0287(5) 0.4111(19) 0.077(4) Uani 0.50 1 d PDU C 1
N1B N 0.2793(11) 0.0340(5) 0.344(2) 0.077(4) Uani 0.50 1 d PD D 2
N2 N 1.0610(5) 0.3157(3) 0.3609(9) 0.074(3) Uani 1 1 d DU . .
N3 N 1.0835(4) 0.3148(2) 0.0360(8) 0.0547(18) Uani 1 1 d DU . .
N4 N 0.3114(8) -0.0170(3) -0.0108(11) 0.094(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
O6 Cu3 O1 170.67(17) 4_565 .
O6 Cu3 O4 84.39(18) 4_565 .
O1 Cu3 O4 93.53(18) . .
O6 Cu3 O2 100.16(18) 4_565 .
O1 Cu3 O2 88.63(17) . .
O4 Cu3 O2 122.7(2) . .
O6 Cu3 O16 90.33(17) 4_565 1_455
O1 Cu3 O16 86.60(17) . 1_455
O4 Cu3 O16 147.82(19) . 1_455
O2 Cu3 O16 89.49(19) . 1_455
O6 Cu3 Cu1 131.42(12) 4_565 .
O1 Cu3 Cu1 39.41(11) . .
O4 Cu3 Cu1 77.34(13) . .
O2 Cu3 Cu1 127.62(13) . .
O16 Cu3 Cu1 82.71(14) 1_455 .
O15 Cu2 O3 90.66(19) 4_466 .
O15 Cu2 O1 174.76(18) 4_466 .
O3 Cu2 O1 94.55(17) . .
O15 Cu2 O6 94.02(17) 4_466 .
O3 Cu2 O6 172.16(18) . .
O1 Cu2 O6 80.85(16) . .
O15 Cu2 Cu1 135.20(14) 4_466 .
O3 Cu2 Cu1 133.71(13) . .
O1 Cu2 Cu1 39.70(11) . .
O6 Cu2 Cu1 41.18(11) . .
O18 Cu1 O5 92.2(2) 2_655 .
O18 Cu1 O1 165.2(2) 2_655 .
O5 Cu1 O1 92.41(18) . .
O18 Cu1 O6 94.85(18) 2_655 .
O5 Cu1 O6 172.74(19) . .
O1 Cu1 O6 81.10(16) . .
O18 Cu1 O4 94.03(19) 2_655 4_566
O5 Cu1 O4 105.67(17) . 4_566
O1 Cu1 O4 98.23(17) . 4_566
O6 Cu1 O4 72.29(16) . 4_566
O18 Cu1 Cu2 134.11(15) 2_655 .
O5 Cu1 Cu2 132.13(14) . .
O1 Cu1 Cu2 39.72(11) . .
O6 Cu1 Cu2 41.41(11) . .
O4 Cu1 Cu2 85.42(11) 4_566 .
O18 Cu1 Cu3 128.34(16) 2_655 .
O5 Cu1 Cu3 80.26(13) . .
O1 Cu1 Cu3 39.17(13) . .
O6 Cu1 Cu3 96.50(12) . .
O4 Cu1 Cu3 137.35(12) 4_566 .
Cu2 Cu1 Cu3 62.69(2) . .
Cu3 O1 Cu1 101.43(19) . .
Cu3 O1 Cu2 107.0(2) . .
Cu1 O1 Cu2 100.57(17) . .
Cu3 O1 H1 115.4 . .
Cu1 O1 H1 115.3 . .
Cu2 O1 H1 115.3 . .
C1 O2 Cu3 128.4(4) . .
C1 O3 Cu2 128.2(4) . .
C15 O4 Cu3 127.8(4) . .
C15 O4 Cu1 133.1(4) . 4_565
Cu3 O4 Cu1 91.79(17) . 4_565
C15 O5 Cu1 127.4(4) . .
Cu3 O6 Cu1 109.5(2) 4_566 .
Cu3 O6 Cu2 110.1(2) 4_566 .
Cu1 O6 Cu2 97.40(17) . .
Cu3 O6 H6 112.9 4_566 .
Cu1 O6 H6 112.9 . .
Cu2 O6 H6 112.9 . .
C28 O15 Cu2 126.8(4) . 4_665
C28 O16 Cu3 131.3(4) . 1_655
C14 O18 Cu1 106.9(4) . 2_645
C30 O19 H19 106(6) . .
C34 O20 H20 112(3) . .
O2 C1 O3 127.4(6) . .
O2 C1 C2 116.6(6) . .
O3 C1 C2 115.9(6) . .
C3 C2 C7 118.6(7) . .
C3 C2 C1 119.9(6) . .
C7 C2 C1 121.4(6) . .
C2 C3 C4 120.9(8) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C3 C4 C5 121.1(8) . .
C3 C4 H4A 119.4 . .
C5 C4 H4A 119.4 . .
C6 C5 C4 116.5(7) . .
C6 C5 C8 125.6(8) . .
C4 C5 C8 117.8(8) . .
C7 C6 C5 122.5(7) . .
C7 C6 N1A 115.6(10) . .
C5 C6 N1A 119.2(9) . .
C7 C6 N1B 115.6(10) . .
C5 C6 N1B 120.4(9) . .
N1A C6 N1B 29.3(10) . .
C6 C7 C2 120.2(8) . .
C6 C7 H7A 119.9 . .
C2 C7 H7A 119.9 . .
C13 C8 C9 116.0(7) . .
C13 C8 C5 119.8(8) . .
C9 C8 C5 123.3(8) . .
C8 C9 C10 123.6(9) . .
C8 C9 N4 121.0(8) . .
C10 C9 N4 115.5(8) . .
C11 C10 C9 118.8(9) . .
C11 C10 H10A 120.6 . .
C9 C10 H10A 120.6 . .
C12 C11 C10 118.6(7) . .
C12 C11 C14 120.5(7) . .
C10 C11 C14 120.8(7) . .
C11 C12 C13 121.3(9) . .
C11 C12 H12A 119.4 . .
C13 C12 H12A 119.4 . .
C8 C13 C12 121.7(9) . .
C8 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
O17 C14 O18 124.5(6) . .
O17 C14 C11 121.7(7) . .
O18 C14 C11 113.8(7) . .
O5 C15 O4 126.5(6) . .
O5 C15 C16 116.9(6) . .
O4 C15 C16 116.6(6) . .
C21 C16 C17 120.0(6) . .
C21 C16 C15 122.6(6) . .
C17 C16 C15 117.4(6) . .
C18 C17 C16 118.6(7) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C17 C18 C19 123.5(7) . .
C17 C18 N2 116.6(7) . .
C19 C18 N2 119.9(7) . .
C20 C19 C18 115.8(6) . .
C20 C19 C22 120.3(7) . .
C18 C19 C22 123.8(7) . .
C19 C20 C21 121.6(7) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
C16 C21 C20 120.3(7) . .
C16 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C27 C22 C23 116.5(6) . .
C27 C22 C19 124.7(7) . .
C23 C22 C19 118.8(7) . .
C24 C23 C22 122.5(7) . .
C24 C23 H23A 118.8 . .
C22 C23 H23A 118.8 . .
C23 C24 C25 120.1(7) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C24 C25 C26 118.7(6) . .
C24 C25 C28 121.7(6) . .
C26 C25 C28 119.6(6) . .
C27 C26 C25 119.9(7) . .
C27 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C26 C27 C22 122.0(7) . .
C26 C27 N3 115.6(6) . .
C22 C27 N3 122.3(6) . .
O16 C28 O15 127.3(6) . .
O16 C28 C25 118.3(6) . .
O15 C28 C25 114.3(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 C31 109.1(5) . .
O19 C30 C29 109.1(5) . .
C31 C30 C29 109.7(4) . .
O19 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C32 C31 C30 109.6(7) . .
C32 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
C32 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
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 109.4(5) . .
O20 C34 C33 109.0(5) . .
C35 C34 C33 109.4(4) . .
O20 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C34 C35 C36 110.4(7) . .
C34 C35 H35A 109.6 . .
C36 C35 H35A 109.6 . .
C34 C35 H35B 109.6 . .
C36 C35 H35B 109.6 . .
H35A C35 H35B 108.1 . .
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 . .
O11A N1A O12A 110.0(19) . .
O11A N1A C6 122.3(16) . .
O12A N1A C6 122.7(17) . .
O11B N1B O12B 111.4(19) . .
O11B N1B C6 120.3(16) . .
O12B N1B C6 124.5(17) . .
O7B N2 O7A 35.2(11) . .
O7B N2 O8A 89.9(13) . .
O7A N2 O8A 112.4(14) . .
O7B N2 O8B 126.4(14) . .
O7A N2 O8B 105.1(14) . .
O8A N2 O8B 74.5(11) . .
O7B N2 C18 117.1(11) . .
O7A N2 C18 119.6(11) . .
O8A N2 C18 120.4(11) . .
O8B N2 C18 115.0(11) . .
O9B N3 O10B 119.5(13) . .
O9B N3 O10A 120.8(13) . .
O10B N3 O10A 28.0(10) . .
O9B N3 O9A 23.0(12) . .
O10B N3 O9A 114.4(13) . .
O10A N3 O9A 128.1(13) . .
O9B N3 C27 119.6(10) . .
O10B N3 C27 119.5(9) . .
O10A N3 C27 117.0(9) . .
O9A N3 C27 114.4(10) . .
O13A N4 O14A 119.5(18) . .
O13A N4 O14B 120.6(18) . .
O14A N4 O14B 31.6(13) . .
O13A N4 O13B 27.4(15) . .
O14A N4 O13B 121.8(18) . .
O14B N4 O13B 138.9(17) . .
O13A N4 C9 118.9(14) . .
O14A N4 C9 121.6(13) . .
O14B N4 C9 111.8(13) . .
O13B N4 C9 109.1(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O6 1.928(4) 4_565
Cu3 O1 1.937(4) .
Cu3 O4 1.997(4) .
Cu3 O2 2.075(4) .
Cu3 O16 2.104(4) 1_455
Cu3 Cu1 3.0060(11) .
Cu2 O15 1.919(4) 4_466
Cu2 O3 1.947(4) .
Cu2 O1 1.948(4) .
Cu2 O6 1.998(4) .
Cu2 Cu1 2.9960(10) .
Cu1 O18 1.906(4) 2_655
Cu1 O5 1.945(4) .
Cu1 O1 1.947(4) .
Cu1 O6 1.989(4) .
Cu1 O4 2.439(5) 4_566
O1 H1 0.8500 .
O2 C1 1.257(8) .
O3 C1 1.273(8) .
O4 C15 1.276(8) .
O4 Cu1 2.439(5) 4_565
O5 C15 1.242(8) .
O6 Cu3 1.928(4) 4_566
O6 H6 0.8498 .
O7A N2 1.222(5) .
O7B N2 1.219(5) .
O8A N2 1.226(5) .
O8B N2 1.228(5) .
O9A N3 1.225(5) .
O9B N3 1.219(5) .
O10A N3 1.225(5) .
O10B N3 1.224(5) .
O11A N1A 1.216(5) .
O11B N1B 1.218(5) .
O12A N1A 1.218(5) .
O12B N1B 1.219(5) .
O13A N4 1.219(5) .
O13B N4 1.226(5) .
O14A N4 1.222(5) .
O14B N4 1.224(5) .
O15 C28 1.263(8) .
O15 Cu2 1.919(4) 4_665
O16 C28 1.227(8) .
O16 Cu3 2.104(4) 1_655
O17 C14 1.211(9) .
O18 C14 1.303(9) .
O18 Cu1 1.906(4) 2_645
O19 C30 1.450(5) .
O19 H19 0.850(2) .
O20 C34 1.442(5) .
O20 H20 0.850(2) .
C1 C2 1.493(9) .
C2 C3 1.374(10) .
C2 C7 1.386(10) .
C3 C4 1.395(11) .
C3 H3A 0.9300 .
C4 C5 1.398(12) .
C4 H4A 0.9300 .
C5 C6 1.389(12) .
C5 C8 1.486(10) .
C6 C7 1.381(11) .
C6 N1A 1.475(15) .
C6 N1B 1.497(14) .
C7 H7A 0.9300 .
C8 C13 1.370(13) .
C8 C9 1.380(13) .
C9 C10 1.382(11) .
C9 N4 1.505(13) .
C10 C11 1.377(12) .
C10 H10A 0.9300 .
C11 C12 1.372(12) .
C11 C14 1.506(9) .
C12 C13 1.375(11) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.492(8) .
C16 C21 1.376(10) .
C16 C17 1.392(10) .
C17 C18 1.372(10) .
C17 H17A 0.9300 .
C18 C19 1.411(11) .
C18 N2 1.476(11) .
C19 C20 1.387(11) .
C19 C22 1.492(9) .
C20 C21 1.395(10) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.390(11) .
C22 C23 1.400(11) .
C23 C24 1.362(10) .
C23 H23A 0.9300 .
C24 C25 1.395(10) .
C24 H24A 0.9300 .
C25 C26 1.398(10) .
C25 C28 1.510(8) .
C26 C27 1.380(9) .
C26 H26A 0.9300 .
C27 N3 1.476(10) .
C29 C30 1.550(5) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.547(5) .
C30 H30A 0.9800 .
C31 C32 1.546(5) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.545(5) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.544(5) .
C34 H34A 0.9800 .
C35 C36 1.549(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
