#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:45:17 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116117.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_7116117
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                 106.549(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3370(18)
_cell_length_b                   32.832(4)
_cell_length_c                   10.1057(12)
_cell_measurement_reflns_used    6823
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      1.08
_cell_volume                     4877.9(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_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            33795
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.370
_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    1.407
_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         1.225
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8512
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0821
_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)+(0.0941P)²+34.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2085
_refine_ls_wR_factor_ref         0.2202
_reflns_number_gt                6335
_reflns_number_total             8512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           624a
_cod_original_cell_volume        4877.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7116117
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 0.58029(4) 0.216635(19) 0.22464(7) 0.02227(15) Uani 1 1 d . . .
Cu2 Cu 0.50722(4) 0.217262(19) 0.48308(7) 0.02497(16) Uani 1 1 d . . .
Cu1 Cu 0.65408(4) 0.274672(18) 0.45990(7) 0.02106(15) Uani 1 1 d . . .
O1 O 0.6177(2) 0.21803(10) 0.4248(4) 0.0202(8) Uani 1 1 d . . .
H1 H 0.6577 0.2006 0.4639 0.024 Uiso 1 1 d R . .
O2 O 0.5324(3) 0.15784(12) 0.2347(4) 0.0345(10) Uani 1 1 d . . .
O3 O 0.4720(3) 0.16264(11) 0.4141(4) 0.0295(9) Uani 1 1 d . . .
O4 O 0.7051(2) 0.22832(13) 0.2109(4) 0.0304(10) Uani 1 1 d . . .
O5 O 0.7626(2) 0.26671(12) 0.4001(4) 0.0300(9) Uani 1 1 d . . .
O6 O 0.5443(2) 0.27519(10) 0.5272(4) 0.0213(8) Uani 1 1 d . . .
H6 H 0.5042 0.2921 0.4844 0.026 Uiso 1 1 d R . .
O7A O 1.0479(7) 0.3345(3) 0.4601(9) 0.088(2) Uani 0.50 1 d PDU A 1
O7B O 1.0255(6) 0.3457(2) 0.3957(13) 0.088(2) Uani 0.50 1 d PDU A 2
O8A O 1.0983(6) 0.3366(3) 0.2941(10) 0.088(2) Uani 0.50 1 d PDU A 1
O8B O 1.1428(4) 0.3069(4) 0.4012(14) 0.088(2) Uani 0.50 1 d PDU A 2
O9A O 1.0035(3) 0.3048(3) -0.0006(12) 0.0661(13) Uani 0.50 1 d PDU B 1
O9B O 1.0052(3) 0.3145(4) 0.0410(11) 0.0661(13) Uani 0.50 1 d PDU B 2
O10A O 1.1190(6) 0.3456(2) 0.0049(11) 0.0653(13) Uani 0.50 1 d PDU B 1
O10B O 1.1055(6) 0.3367(3) -0.0474(8) 0.0653(13) Uani 0.50 1 d PDU B 2
O11A O 0.2754(8) -0.0040(3) 0.3932(18) 0.115(4) Uani 0.50 1 d PDU C 1
O11B O 0.2425(8) 0.0024(2) 0.3021(15) 0.096(3) Uani 0.50 1 d PDU D 2
O12A O 0.2758(7) 0.0518(4) 0.4728(14) 0.138(3) Uani 0.50 1 d PDU C 1
O12B O 0.2247(6) 0.0595(4) 0.3631(18) 0.138(3) Uani 0.50 1 d PDU D 2
O13A O 0.2942(9) 0.01869(19) 0.0053(16) 0.101(2) Uani 0.50 1 d PDU E 1
O13B O 0.2651(6) 0.0097(3) 0.0221(14) 0.101(2) Uani 0.50 1 d PDU E 2
O14A O 0.2948(11) -0.0300(4) -0.1281(7) 0.101(2) Uani 0.50 1 d PDU E 1
O14B O 0.3385(6) -0.0264(4) -0.1087(8) 0.101(2) Uani 0.50 1 d PDU E 2
O15 O 1.4018(3) 0.27874(12) 0.0487(4) 0.0323(10) Uani 1 1 d . . .
O16 O 1.4543(2) 0.23979(12) 0.2354(4) 0.0302(9) Uani 1 1 d . . .
O17 O 0.4011(3) -0.18018(14) 0.2701(5) 0.0513(14) Uani 1 1 d . . .
O18 O 0.3360(3) -0.16751(12) 0.0463(4) 0.0377(11) Uani 1 1 d . . .
O19 O 0.73687(19) 0.16368(13) 0.5464(5) 0.213(2) Uani 1 1 d DU . .
H19 H 0.6978(4) 0.1588(9) 0.5895(10) 0.319 Uiso 1 1 d D . .
O20 O 0.4260(4) 0.32648(13) 0.3862(3) 0.240(2) Uani 1 1 d DU . .
H20 H 0.4095(12) 0.3179(2) 0.3035(5) 0.360 Uiso 1 1 d D . .
C1 C 0.4923(4) 0.14391(18) 0.3179(6) 0.0328(14) Uani 1 1 d . . .
C2 C 0.4655(4) 0.09983(17) 0.2993(6) 0.0330(14) Uani 1 1 d . . .
C3 C 0.5113(5) 0.0736(2) 0.2381(8) 0.057(2) Uani 1 1 d . . .
H3A H 0.5585 0.0833 0.2061 0.069 Uiso 1 1 calc R . .
C4 C 0.4882(6) 0.0325(2) 0.2227(10) 0.068(2) Uani 1 1 d . . .
H4A H 0.5226 0.0149 0.1859 0.081 Uiso 1 1 calc R . .
C5 C 0.4137(5) 0.01730(19) 0.2619(8) 0.0506(19) Uani 1 1 d . . .
C6 C 0.3698(5) 0.0447(2) 0.3252(8) 0.055(2) Uani 1 1 d D . .
C7 C 0.3951(5) 0.08483(19) 0.3467(8) 0.0484(18) Uani 1 1 d . . .
H7A H 0.3652 0.1019 0.3928 0.058 Uiso 1 1 calc R . .
C8 C 0.3932(5) -0.0269(2) 0.2400(8) 0.054(2) Uani 1 1 d . . .
C9 C 0.3515(6) -0.0434(2) 0.1132(9) 0.063(2) Uani 1 1 d . E .
C10 C 0.3421(5) -0.0851(2) 0.0883(8) 0.054(2) Uani 1 1 d . . .
H10A H 0.3127 -0.0950 0.0007 0.065 Uiso 1 1 calc R C .
C11 C 0.3774(5) -0.11131(18) 0.1963(7) 0.0406(16) Uani 1 1 d . . .
C12 C 0.4212(6) -0.0953(2) 0.3242(8) 0.059(2) Uani 1 1 d . . .
H12A H 0.4462 -0.1127 0.3976 0.071 Uiso 1 1 calc R C .
C13 C 0.4285(6) -0.0542(2) 0.3446(9) 0.065(3) Uani 1 1 d . . .
H13A H 0.4584 -0.0444 0.4321 0.078 Uiso 1 1 calc R . .
C14 C 0.3724(4) -0.15672(18) 0.1737(7) 0.0353(15) Uani 1 1 d . . .
C15 C 0.7694(4) 0.24775(17) 0.2966(6) 0.0261(13) Uani 1 1 d . . .
C16 C 0.8592(4) 0.24832(19) 0.2689(6) 0.0291(14) Uani 1 1 d . . .
C17 C 0.9173(5) 0.2805(2) 0.3223(7) 0.0480(18) Uani 1 1 d . . .
H17A H 0.8998 0.3007 0.3740 0.058 Uiso 1 1 calc R . .
C18 C 1.0011(4) 0.2823(2) 0.2979(7) 0.0482(19) Uani 1 1 d . A .
C19 C 1.0305(4) 0.2521(2) 0.2203(7) 0.0426(18) Uani 1 1 d U . .
C20 C 0.9728(4) 0.2194(2) 0.1754(7) 0.0399(17) Uani 1 1 d U . .
H20A H 0.9919 0.1980 0.1301 0.048 Uiso 1 1 calc R . .
C21 C 0.8873(4) 0.2177(2) 0.1960(7) 0.0418(17) Uani 1 1 d . . .
H21A H 0.8488 0.1960 0.1608 0.050 Uiso 1 1 calc R . .
C22 C 1.1210(4) 0.2534(2) 0.1903(7) 0.0410(13) Uani 1 1 d U . .
C23 C 1.1847(4) 0.2230(2) 0.2466(7) 0.0425(12) Uani 1 1 d U . .
H23A H 1.1676 0.2015 0.2936 0.051 Uiso 1 1 calc R . .
C24 C 1.2716(4) 0.2240(2) 0.2348(6) 0.0362(11) Uani 1 1 d U . .
H24A H 1.3129 0.2038 0.2764 0.043 Uiso 1 1 calc R . .
C25 C 1.2981(4) 0.2551(2) 0.1606(6) 0.0328(11) Uani 1 1 d U . .
C26 C 1.2341(4) 0.2843(2) 0.0979(6) 0.0339(12) Uani 1 1 d U . .
H26A H 1.2501 0.3050 0.0463 0.041 Uiso 1 1 calc R . .
C27 C 1.1473(4) 0.28298(19) 0.1112(6) 0.0340(11) Uani 1 1 d U B .
C28 C 1.3936(3) 0.25803(16) 0.1493(6) 0.0236(12) Uani 1 1 d . . .
C29 C 0.8429(5) 0.1082(2) 0.6394(5) 0.225(2) Uani 1 1 d DU . .
H29A H 0.8190 0.1081 0.7175 0.338 Uiso 1 1 calc R . .
H29B H 0.8959 0.1253 0.6588 0.338 Uiso 1 1 calc R . .
H29C H 0.8590 0.0810 0.6212 0.338 Uiso 1 1 calc R . .
C30 C 0.7698(4) 0.12489(18) 0.5114(5) 0.2230(13) Uani 1 1 d DU . .
H30A H 0.7192 0.1056 0.4834 0.268 Uiso 1 1 calc R . .
C31 C 0.8124(4) 0.1312(3) 0.3914(4) 0.2251(14) Uani 1 1 d DU . .
H31A H 0.8236 0.1599 0.3815 0.270 Uiso 1 1 calc R . .
H31B H 0.8701 0.1169 0.4113 0.270 Uiso 1 1 calc R . .
C32 C 0.7473(9) 0.1148(5) 0.2556(8) 0.230(2) Uani 1 1 d DU . .
H32A H 0.7761 0.1167 0.1830 0.346 Uiso 1 1 calc R . .
H32B H 0.6923 0.1306 0.2317 0.346 Uiso 1 1 calc R . .
H32C H 0.7329 0.0868 0.2678 0.346 Uiso 1 1 calc R . .
C33 C 0.3094(3) 0.3637(2) 0.4563(5) 0.244(2) Uani 1 1 d DU . .
H33A H 0.3321 0.3553 0.5509 0.366 Uiso 1 1 calc R . .
H33B H 0.2659 0.3441 0.4063 0.366 Uiso 1 1 calc R . .
H33C H 0.2807 0.3898 0.4520 0.366 Uiso 1 1 calc R . .
C34 C 0.3890(4) 0.36662(15) 0.3915(5) 0.2427(13) Uani 1 1 d DU . .
H34A H 0.4364 0.3846 0.4476 0.291 Uiso 1 1 calc R . .
C35 C 0.3538(6) 0.38389(14) 0.2437(5) 0.2434(14) Uani 1 1 d DU . .
H35A H 0.2927 0.3740 0.2011 0.292 Uiso 1 1 calc R . .
H35B H 0.3925 0.3745 0.1888 0.292 Uiso 1 1 calc R . .
C36 C 0.3536(15) 0.43104(16) 0.2470(15) 0.248(2) Uani 1 1 d DU . .
H36A H 0.3288 0.4413 0.1550 0.371 Uiso 1 1 calc R . .
H36B H 0.4147 0.4408 0.2840 0.371 Uiso 1 1 calc R . .
H36C H 0.3171 0.4403 0.3041 0.371 Uiso 1 1 calc R . .
N1A N 0.3125(8) 0.0291(3) 0.4097(14) 0.0827(19) Uani 0.50 1 d PDU C 1
N1B N 0.2789(7) 0.0347(3) 0.3434(16) 0.0827(19) Uani 0.50 1 d PD D 2
N2 N 1.0616(3) 0.3157(2) 0.3633(7) 0.075(2) Uani 1 1 d DU . .
N3 N 1.0838(3) 0.31499(16) 0.0362(6) 0.0529(14) Uani 1 1 d DU . .
N4 N 0.3111(6) -0.01697(18) -0.0103(7) 0.095(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 170.64(14) 4_565 .
O6 Cu3 O4 84.20(15) 4_565 .
O1 Cu3 O4 93.66(15) . .
O6 Cu3 O2 100.29(15) 4_565 .
O1 Cu3 O2 88.54(15) . .
O4 Cu3 O2 122.77(17) . .
O6 Cu3 O16 90.37(15) 4_565 1_455
O1 Cu3 O16 86.60(15) . 1_455
O4 Cu3 O16 147.76(16) . 1_455
O2 Cu3 O16 89.46(16) . 1_455
O6 Cu3 Cu1 131.42(11) 4_565 .
O1 Cu3 Cu1 39.38(10) . .
O4 Cu3 Cu1 77.34(12) . .
O2 Cu3 Cu1 127.51(12) . .
O16 Cu3 Cu1 82.80(11) 1_455 .
O15 Cu2 O3 90.65(16) 4_466 .
O15 Cu2 O1 174.70(15) 4_466 .
O3 Cu2 O1 94.62(15) . .
O15 Cu2 O6 94.13(15) 4_466 .
O3 Cu2 O6 171.96(16) . .
O1 Cu2 O6 80.70(14) . .
O15 Cu2 Cu1 135.24(12) 4_466 .
O3 Cu2 Cu1 133.68(12) . .
O1 Cu2 Cu1 39.61(10) . .
O6 Cu2 Cu1 41.12(10) . .
O18 Cu1 O5 92.32(18) 2_655 .
O18 Cu1 O1 165.28(17) 2_655 .
O5 Cu1 O1 92.39(16) . .
O18 Cu1 O6 94.92(16) 2_655 .
O5 Cu1 O6 172.58(16) . .
O1 Cu1 O6 80.99(14) . .
O18 Cu1 O4 93.99(16) 2_655 4_566
O5 Cu1 O4 105.60(14) . 4_566
O1 Cu1 O4 98.16(15) . 4_566
O6 Cu1 O4 72.31(13) . 4_566
O18 Cu1 Cu2 134.21(13) 2_655 .
O5 Cu1 Cu2 132.00(12) . .
O1 Cu1 Cu2 39.63(10) . .
O6 Cu1 Cu2 41.39(10) . .
O4 Cu1 Cu2 85.36(9) 4_566 .
O18 Cu1 Cu3 128.37(13) 2_655 .
O5 Cu1 Cu3 80.31(11) . .
O1 Cu1 Cu3 39.25(11) . .
O6 Cu1 Cu3 96.39(10) . .
O4 Cu1 Cu3 137.37(10) 4_566 .
Cu2 Cu1 Cu3 62.68(2) . .
Cu3 O1 Cu1 101.37(16) . .
Cu3 O1 Cu2 106.94(16) . .
Cu1 O1 Cu2 100.76(15) . .
Cu3 O1 H1 115.4 . .
Cu1 O1 H1 115.3 . .
Cu2 O1 H1 115.3 . .
C1 O2 Cu3 128.0(4) . .
C1 O3 Cu2 128.4(4) . .
C15 O4 Cu3 128.1(4) . .
C15 O4 Cu1 132.9(4) . 4_565
Cu3 O4 Cu1 91.99(14) . 4_565
C15 O5 Cu1 127.7(3) . .
Cu3 O6 Cu1 109.50(16) 4_566 .
Cu3 O6 Cu2 110.02(17) 4_566 .
Cu1 O6 Cu2 97.49(15) . .
Cu3 O6 H6 112.8 4_566 .
Cu1 O6 H6 113.0 . .
Cu2 O6 H6 113.0 . .
C28 O15 Cu2 127.1(3) . 4_665
C28 O16 Cu3 131.2(4) . 1_655
C14 O18 Cu1 106.8(4) . 2_645
C30 O19 H19 108(2) . .
C34 O20 H20 109.3(5) . .
O2 C1 O3 127.7(5) . .
O2 C1 C2 115.7(5) . .
O3 C1 C2 116.6(5) . .
C3 C2 C7 118.9(6) . .
C3 C2 C1 120.5(6) . .
C7 C2 C1 120.6(6) . .
C2 C3 C4 120.9(7) . .
C2 C3 H3A 119.5 . .
C4 C3 H3A 119.5 . .
C3 C4 C5 121.1(7) . .
C3 C4 H4A 119.5 . .
C5 C4 H4A 119.5 . .
C6 C5 C4 116.1(6) . .
C6 C5 C8 126.4(7) . .
C4 C5 C8 117.4(7) . .
C7 C6 C5 123.0(6) . .
C7 C6 N1A 115.4(7) . .
C5 C6 N1A 119.2(7) . .
C7 C6 N1B 115.0(7) . .
C5 C6 N1B 120.5(6) . .
N1A C6 N1B 28.9(7) . .
C6 C7 C2 119.8(6) . .
C6 C7 H7A 120.1 . .
C2 C7 H7A 120.1 . .
C9 C8 C13 116.0(6) . .
C9 C8 C5 123.1(7) . .
C13 C8 C5 120.1(7) . .
C8 C9 C10 123.7(7) . .
C8 C9 N4 121.4(6) . .
C10 C9 N4 114.9(7) . .
C11 C10 C9 118.4(7) . .
C11 C10 H10A 120.8 . .
C9 C10 H10A 120.8 . .
C10 C11 C12 118.8(6) . .
C10 C11 C14 120.5(6) . .
C12 C11 C14 120.6(6) . .
C13 C12 C11 121.1(7) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C8 122.1(7) . .
C12 C13 H13A 119.0 . .
C8 C13 H13A 119.0 . .
O17 C14 O18 125.0(5) . .
O17 C14 C11 120.8(6) . .
O18 C14 C11 114.2(5) . .
O5 C15 O4 125.7(5) . .
O5 C15 C16 117.1(5) . .
O4 C15 C16 117.2(5) . .
C21 C16 C17 119.7(6) . .
C21 C16 C15 122.5(5) . .
C17 C16 C15 117.7(5) . .
C18 C17 C16 119.4(7) . .
C18 C17 H17A 120.3 . .
C16 C17 H17A 120.3 . .
C17 C18 C19 122.1(6) . .
C17 C18 N2 116.9(6) . .
C19 C18 N2 120.9(6) . .
C20 C19 C18 116.7(6) . .
C20 C19 C22 119.9(6) . .
C18 C19 C22 123.4(6) . .
C19 C20 C21 121.8(6) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C20 C21 C16 120.1(6) . .
C20 C21 H21A 120.0 . .
C16 C21 H21A 120.0 . .
C27 C22 C23 116.7(6) . .
C27 C22 C19 124.9(6) . .
C23 C22 C19 118.4(6) . .
C24 C23 C22 122.1(6) . .
C24 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C23 C24 C25 120.2(6) . .
C23 C24 H24A 119.9 . .
C25 C24 H24A 119.9 . .
C26 C25 C24 118.3(5) . .
C26 C25 C28 119.8(5) . .
C24 C25 C28 121.8(5) . .
C27 C26 C25 120.7(6) . .
C27 C26 H26A 119.6 . .
C25 C26 H26A 119.6 . .
C26 C27 C22 121.7(6) . .
C26 C27 N3 116.2(5) . .
C22 C27 N3 122.1(5) . .
O16 C28 O15 127.1(5) . .
O16 C28 C25 118.1(5) . .
O15 C28 C25 114.8(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 C31 109.2(4) . .
O19 C30 C29 109.0(4) . .
C31 C30 C29 109.6(4) . .
O19 C30 H30A 109.7 . .
C31 C30 H30A 109.7 . .
C29 C30 H30A 109.7 . .
C32 C31 C30 109.8(6) . .
C32 C31 H31A 109.7 . .
C30 C31 H31A 109.7 . .
C32 C31 H31B 109.7 . .
C30 C31 H31B 109.7 . .
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(3) . .
O20 C34 C33 109.0(4) . .
C35 C34 C33 109.4(3) . .
O20 C34 H34A 109.7 . .
C35 C34 H34A 109.7 . .
C33 C34 H34A 109.7 . .
C34 C35 C36 110.4(6) . .
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 110.6(13) . .
O11A N1A C6 124.1(12) . .
O12A N1A C6 121.9(10) . .
O11B N1B O12B 111.7(11) . .
O11B N1B C6 120.2(10) . .
O12B N1B C6 125.3(9) . .
O7B N2 O7A 35.4(8) . .
O7B N2 O8A 91.0(9) . .
O7A N2 O8A 112.7(9) . .
O7B N2 O8B 127.2(9) . .
O7A N2 O8B 105.0(10) . .
O8A N2 O8B 73.7(8) . .
O7B N2 C18 116.6(6) . .
O7A N2 C18 120.4(7) . .
O8A N2 C18 119.7(7) . .
O8B N2 C18 114.8(8) . .
O9B N3 O10B 120.2(8) . .
O9B N3 O10A 122.4(8) . .
O10B N3 O10A 27.8(6) . .
O9B N3 O9A 24.6(8) . .
O10B N3 O9A 113.4(8) . .
O10A N3 O9A 128.6(8) . .
O9B N3 C27 118.8(7) . .
O10B N3 C27 119.7(6) . .
O10A N3 C27 116.0(5) . .
O9A N3 C27 114.7(7) . .
O13A N4 O14A 118.1(11) . .
O13A N4 O14B 118.9(12) . .
O14A N4 O14B 31.0(9) . .
O13A N4 O13B 28.3(9) . .
O14A N4 O13B 122.5(11) . .
O14B N4 O13B 139.0(11) . .
O13A N4 C9 120.0(9) . .
O14A N4 C9 121.9(8) . .
O14B N4 C9 111.8(8) . .
O13B N4 C9 108.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu3 O6 1.931(4) 4_565
Cu3 O1 1.939(4) .
Cu3 O4 1.996(4) .
Cu3 O2 2.078(4) .
Cu3 O16 2.107(4) 1_455
Cu3 Cu1 3.0052(9) .
Cu2 O15 1.919(4) 4_466
Cu2 O3 1.944(4) .
Cu2 O1 1.946(3) .
Cu2 O6 1.999(3) .
Cu2 Cu1 2.9969(9) .
Cu1 O18 1.907(4) 2_655
Cu1 O5 1.944(4) .
Cu1 O1 1.945(3) .
Cu1 O6 1.988(3) .
Cu1 O4 2.434(4) 4_566
O1 H1 0.8501 .
O2 C1 1.261(7) .
O3 C1 1.262(7) .
O4 C15 1.282(6) .
O4 Cu1 2.434(4) 4_565
O5 C15 1.247(7) .
O6 Cu3 1.931(4) 4_566
O6 H6 0.8497 .
O7A N2 1.223(5) .
O7B N2 1.220(5) .
O8A N2 1.225(5) .
O8B N2 1.228(5) .
O9A N3 1.226(4) .
O9B N3 1.220(4) .
O10A N3 1.226(5) .
O10B N3 1.223(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 1.225(5) .
O15 C28 1.259(7) .
O15 Cu2 1.919(4) 4_665
O16 C28 1.233(6) .
O16 Cu3 2.107(4) 1_655
O17 C14 1.221(8) .
O18 C14 1.298(8) .
O18 Cu1 1.907(4) 2_645
O19 C30 1.450(4) .
O19 H19 0.850(2) .
O20 C34 1.441(4) .
O20 H20 0.850(2) .
C1 C2 1.502(8) .
C2 C3 1.365(9) .
C2 C7 1.390(9) .
C3 C4 1.392(10) .
C3 H3A 0.9300 .
C4 C5 1.403(11) .
C4 H4A 0.9300 .
C5 C6 1.385(10) .
C5 C8 1.489(9) .
C6 C7 1.372(9) .
C6 N1A 1.482(12) .
C6 N1B 1.494(11) .
C7 H7A 0.9300 .
C8 C9 1.371(11) .
C8 C13 1.373(11) .
C9 C10 1.391(10) .
C9 N4 1.502(10) .
C10 C11 1.374(10) .
C10 H10A 0.9300 .
C11 C12 1.380(10) .
C11 C14 1.507(8) .
C12 C13 1.363(10) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.481(8) .
C16 C21 1.386(9) .
C16 C17 1.388(9) .
C17 C18 1.378(9) .
C17 H17A 0.9300 .
C18 C19 1.415(10) .
C18 N2 1.468(9) .
C19 C20 1.381(9) .
C19 C22 1.503(8) .
C20 C21 1.386(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.390(9) .
C22 C23 1.398(9) .
C23 C24 1.372(9) .
C23 H23A 0.9300 .
C24 C25 1.395(9) .
C24 H24A 0.9300 .
C25 C26 1.390(8) .
C25 C28 1.504(7) .
C26 C27 1.375(8) .
C26 H26A 0.9300 .
C27 N3 1.486(8) .
C29 C30 1.551(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.546(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(4) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.544(4) .
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 .
