#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:45:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180275 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/61/7116114.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_7116114
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 H6 O)'
_chemical_formula_sum            'C34 H26 Cu3 N4 O20'
_chemical_formula_weight         1001.21
_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                 107.510(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.317(4)
_cell_length_b                   32.467(9)
_cell_length_c                   10.015(3)
_cell_measurement_reflns_used    5532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.26
_cell_volume                     4750(2)
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32942
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.8723
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'Light Green'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8217
_refine_ls_number_restraints     224
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0582
_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)+(0.0830P)²+5.2111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                5979
_reflns_number_total             8217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc06588c3.cif
_cod_data_source_block           522
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116114
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 0.65443(4) 0.726722(18) 0.00032(6) 0.02060(18) Uani 1 1 d . . .
Cu2 Cu 0.50863(4) 0.785652(18) 0.02590(6) 0.02219(18) Uani 1 1 d . . .
Cu3 Cu 0.58059(4) 0.783819(18) -0.23623(6) 0.02140(18) Uani 1 1 d . . .
O1 O 0.6186(2) 0.78446(9) -0.0335(3) 0.0189(7) Uani 1 1 d . . .
H1A H 0.6596 0.8020 0.0053 0.023 Uiso 1 1 d R . .
O2 O 0.5295(3) 0.84270(11) -0.2368(4) 0.0374(10) Uani 1 1 d . . .
O3 O 0.4658(3) 0.83957(10) -0.0608(4) 0.0290(8) Uani 1 1 d . . .
O4 O 0.7082(2) 0.77411(11) -0.2460(4) 0.0274(8) Uani 1 1 d . . .
O5 O 0.7646(2) 0.73478(11) -0.0548(4) 0.0294(8) Uani 1 1 d . . .
O6 O 0.5448(2) 0.72619(10) 0.0658(3) 0.0201(7) Uani 1 1 d . . .
H6A H 0.5039 0.7096 0.0198 0.024 Uiso 1 1 d R . .
O7A O 1.0958(8) 0.6579(4) -0.1570(12) 0.090(3) Uani 0.50 1 d PDU A 1
O7B O 1.1425(5) 0.6879(4) -0.0495(12) 0.077(3) Uani 0.50 1 d PDU A 2
O8 O 1.0277(5) 0.6544(2) -0.0393(10) 0.133(3) Uani 1 1 d DU . .
O9A O 1.1094(9) 0.6566(4) -0.4946(13) 0.065(3) Uani 0.50 1 d PDU A 1
O9B O 1.1198(11) 0.6459(4) -0.425(2) 0.100(5) Uani 0.50 1 d PDU A 2
O10 O 1.0045(4) 0.6844(2) -0.4363(7) 0.0909(19) Uani 1 1 d DU A .
O11A O 0.3134(14) 0.9681(7) 0.0111(15) 0.149(5) Uani 0.50 1 d PDU B 1
O11B O 0.2508(14) 0.9495(5) -0.055(2) 0.147(5) Uani 0.50 1 d PDU B 2
O12A O 0.2338(10) 0.9970(4) -0.1931(15) 0.099(4) Uani 0.50 1 d PDU B 1
O12B O 0.2584(11) 1.0083(3) -0.1233(17) 0.100(4) Uani 0.50 1 d PDU B 2
O13A O 0.3309(11) 1.0271(4) -0.6278(12) 0.092(4) Uani 0.50 1 d PDU C 1
O13B O 0.2632(12) 1.0322(5) -0.6347(15) 0.127(5) Uani 0.50 1 d PDU C 2
O14A O 0.2902(11) 0.9810(3) -0.5129(19) 0.093(4) Uani 0.50 1 d PDU C 1
O14B O 0.2620(11) 0.9905(4) -0.495(2) 0.104(5) Uani 0.50 1 d PDU C 2
O15 O 1.4022(2) 0.71842(11) -0.4124(4) 0.0283(8) Uani 1 1 d . . .
O16 O 1.4561(2) 0.75955(11) -0.2244(4) 0.0278(8) Uani 1 1 d . . .
O17 O 0.4002(3) 1.18477(11) -0.2558(4) 0.0387(10) Uani 1 1 d . . .
O18 O 0.3380(3) 1.16861(10) -0.4801(4) 0.0328(9) Uani 1 1 d . . .
O19 O 0.7539(5) 0.8398(2) 0.0839(8) 0.112(2) Uani 1 1 d U . .
O20 O 0.4298(6) 0.6672(3) -0.0896(10) 0.137(3) Uani 1 1 d DU . .
C1 C 0.4867(4) 0.85720(16) -0.1595(6) 0.0300(12) Uani 1 1 d . . .
C2 C 0.4574(4) 0.90124(16) -0.1862(6) 0.0329(13) Uani 1 1 d . . .
C3 C 0.4981(6) 0.9263(2) -0.2616(8) 0.061(2) Uani 1 1 d . . .
H3A H 0.5424 0.9155 -0.2980 0.074 Uiso 1 1 calc R . .
C4 C 0.4735(6) 0.9669(2) -0.2829(9) 0.067(2) Uani 1 1 d . . .
H4A H 0.5052 0.9836 -0.3277 0.081 Uiso 1 1 calc R . .
C5 C 0.4041(5) 0.98384(19) -0.2408(7) 0.0492(17) Uani 1 1 d . . .
C6 C 0.3647(6) 0.9589(2) -0.1639(8) 0.0592(19) Uani 1 1 d U B .
C7 C 0.3901(5) 0.91796(19) -0.1361(7) 0.0495(18) Uani 1 1 d . . .
H7A H 0.3621 0.9018 -0.0841 0.059 Uiso 1 1 calc R . .
C8 C 0.3830(5) 1.02898(19) -0.2675(7) 0.0494(17) Uani 1 1 d . . .
C9 C 0.3443(6) 1.04497(19) -0.4005(8) 0.064(2) Uani 1 1 d . C .
C10 C 0.3364(5) 1.08666(19) -0.4271(8) 0.062(2) Uani 1 1 d . . .
H10A H 0.3077 1.0962 -0.5171 0.074 Uiso 1 1 calc R . .
C11 C 0.3713(4) 1.11384(17) -0.3197(6) 0.0364(14) Uani 1 1 d . . .
C12 C 0.4095(6) 1.0986(2) -0.1910(7) 0.063(2) Uani 1 1 d . . .
H12A H 0.4329 1.1167 -0.1168 0.076 Uiso 1 1 calc R . .
C13 C 0.4149(6) 1.0565(2) -0.1654(8) 0.067(2) Uani 1 1 d . . .
H13A H 0.4415 1.0472 -0.0744 0.080 Uiso 1 1 calc R . .
C14 C 0.3703(4) 1.15934(16) -0.3502(6) 0.0303(12) Uani 1 1 d . . .
C15 C 0.7713(3) 0.75340(16) -0.1613(5) 0.0245(11) Uani 1 1 d . . .
C16 C 0.8601(4) 0.75134(17) -0.1877(5) 0.0294(12) Uani 1 1 d . . .
C17 C 0.9173(4) 0.7177(2) -0.1349(6) 0.0399(15) Uani 1 1 d . A .
H17A H 0.8983 0.6972 -0.0852 0.048 Uiso 1 1 calc R . .
C18 C 1.0016(4) 0.7151(2) -0.1568(7) 0.0478(17) Uani 1 1 d . . .
C19 C 1.0330(4) 0.7444(2) -0.2347(6) 0.0424(16) Uani 1 1 d . A .
C20 C 0.9763(4) 0.7779(2) -0.2820(6) 0.0398(15) Uani 1 1 d . . .
H20A H 0.9958 0.7985 -0.3306 0.048 Uiso 1 1 calc R A .
C21 C 0.8919(4) 0.78187(19) -0.2601(6) 0.0372(14) Uani 1 1 d . A .
H21A H 0.8561 0.8050 -0.2935 0.045 Uiso 1 1 calc R . .
C22 C 1.1232(4) 0.7427(2) -0.2647(6) 0.0422(15) Uani 1 1 d . . .
C23 C 1.1860(4) 0.7735(2) -0.2115(7) 0.0472(17) Uani 1 1 d . A .
H23A H 1.1688 0.7955 -0.1655 0.057 Uiso 1 1 calc R . .
C24 C 1.2735(4) 0.7729(2) -0.2238(6) 0.0386(14) Uani 1 1 d . . .
H24A H 1.3150 0.7936 -0.1837 0.046 Uiso 1 1 calc R A .
C25 C 1.2985(4) 0.74106(17) -0.2965(5) 0.0294(12) Uani 1 1 d . A .
C26 C 1.2358(4) 0.71104(19) -0.3571(6) 0.0347(13) Uani 1 1 d . . .
H26A H 1.2522 0.6901 -0.4084 0.042 Uiso 1 1 calc R A .
C27 C 1.1502(4) 0.7115(2) -0.3431(6) 0.0385(14) Uani 1 1 d . A .
C28 C 1.3936(3) 0.73946(15) -0.3112(5) 0.0231(11) Uani 1 1 d . . .
C29 C 0.7687(9) 0.8811(4) -0.1083(12) 0.137(3) Uani 1 1 d DU . .
H29A H 0.7267 0.8616 -0.1653 0.206 Uiso 1 1 calc R . .
H29B H 0.8250 0.8806 -0.1319 0.206 Uiso 1 1 calc R . .
H29C H 0.7426 0.9082 -0.1245 0.206 Uiso 1 1 calc R . .
C30 C 0.7878(8) 0.8698(4) 0.0466(11) 0.124(2) Uani 1 1 d DU . .
C31 C 0.8508(8) 0.8960(4) 0.1641(13) 0.133(3) Uani 1 1 d DU . .
H31A H 0.8528 0.8845 0.2532 0.200 Uiso 1 1 calc R . .
H31B H 0.8277 0.9236 0.1578 0.200 Uiso 1 1 calc R . .
H31C H 0.9114 0.8963 0.1547 0.200 Uiso 1 1 calc R . .
C32 C 0.3710(10) 0.6129(4) -0.2290(14) 0.159(3) Uani 1 1 d DU . .
H32A H 0.4142 0.6231 -0.2733 0.239 Uiso 1 1 calc R . .
H32B H 0.3107 0.6131 -0.2950 0.239 Uiso 1 1 calc R . .
H32C H 0.3872 0.5852 -0.1972 0.239 Uiso 1 1 calc R . .
C33 C 0.3724(8) 0.6404(4) -0.1035(14) 0.145(3) Uani 1 1 d DU . .
C34 C 0.3060(9) 0.6277(4) -0.0249(15) 0.157(3) Uani 1 1 d DU . .
H34A H 0.3110 0.6465 0.0512 0.236 Uiso 1 1 calc R . .
H34B H 0.3203 0.6004 0.0113 0.236 Uiso 1 1 calc R . .
H34C H 0.2446 0.6284 -0.0874 0.236 Uiso 1 1 calc R . .
N1 N 0.2874(7) 0.9735(3) -0.1166(11) 0.113(3) Uani 1 1 d DU . .
N2 N 1.0602(4) 0.6815(2) -0.0937(7) 0.0700(18) Uani 1 1 d DU A .
N3 N 1.0859(4) 0.6795(2) -0.4143(7) 0.0607(16) Uani 1 1 d DU . .
N4 N 0.3087(6) 1.0170(2) -0.5250(9) 0.093(2) 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 90.99(16) 2_644 .
O18 Cu1 O1 162.71(15) 2_644 .
O5 Cu1 O1 92.51(14) . .
O18 Cu1 O6 96.40(15) 2_644 .
O5 Cu1 O6 172.33(15) . .
O1 Cu1 O6 81.03(13) . .
O18 Cu1 O4 95.05(14) 2_644 4_576
O5 Cu1 O4 104.39(14) . 4_576
O1 Cu1 O4 100.46(13) . 4_576
O6 Cu1 O4 72.99(12) . 4_576
O18 Cu1 Cu3 123.88(12) 2_644 .
O5 Cu1 Cu3 80.99(11) . .
O1 Cu1 Cu3 40.42(9) . .
O6 Cu1 Cu3 96.49(10) . .
O4 Cu1 Cu3 140.85(9) 4_576 .
O18 Cu1 Cu2 135.17(12) 2_644 .
O5 Cu1 Cu2 131.93(11) . .
O1 Cu1 Cu2 39.48(9) . .
O6 Cu1 Cu2 41.55(9) . .
O4 Cu1 Cu2 86.84(8) 4_576 .
Cu3 Cu1 Cu2 63.53(2) . .
O15 Cu2 O1 174.80(14) 4_476 .
O15 Cu2 O3 90.05(15) 4_476 .
O1 Cu2 O3 94.95(14) . .
O15 Cu2 O6 94.59(14) 4_476 .
O1 Cu2 O6 80.22(13) . .
O3 Cu2 O6 166.11(14) . .
O15 Cu2 Cu1 135.20(11) 4_476 .
O1 Cu2 Cu1 39.60(9) . .
O3 Cu2 Cu1 133.01(10) . .
O6 Cu2 Cu1 40.62(9) . .
O6 Cu3 O1 170.85(13) 4_575 .
O6 Cu3 O4 84.42(14) 4_575 .
O1 Cu3 O4 93.59(14) . .
O6 Cu3 O2 99.42(15) 4_575 .
O1 Cu3 O2 89.27(14) . .
O4 Cu3 O2 121.19(16) . .
O6 Cu3 O16 90.73(13) 4_575 1_455
O1 Cu3 O16 86.38(13) . 1_455
O4 Cu3 O16 148.93(15) . 1_455
O2 Cu3 O16 89.88(15) . 1_455
O6 Cu3 Cu1 130.10(10) 4_575 .
O1 Cu3 Cu1 40.86(9) . .
O4 Cu3 Cu1 78.32(10) . .
O2 Cu3 Cu1 129.56(11) . .
O16 Cu3 Cu1 81.61(10) 1_455 .
Cu3 O1 Cu2 107.76(15) . .
Cu3 O1 Cu1 98.72(14) . .
Cu2 O1 Cu1 100.91(14) . .
Cu3 O1 H1A 115.7 . .
Cu2 O1 H1A 115.7 . .
Cu1 O1 H1A 115.7 . .
C1 O2 Cu3 128.1(3) . .
C1 O3 Cu2 128.1(3) . .
C15 O4 Cu3 127.2(3) . .
C15 O4 Cu1 130.2(3) . 4_575
Cu3 O4 Cu1 91.37(13) . 4_575
C15 O5 Cu1 127.2(3) . .
Cu3 O6 Cu1 109.68(16) 4_576 .
Cu3 O6 Cu2 110.05(15) 4_576 .
Cu1 O6 Cu2 97.82(14) . .
Cu3 O6 H6A 112.8 4_576 .
Cu1 O6 H6A 112.8 . .
Cu2 O6 H6A 112.8 . .
N2 O7A O8 42.5(5) . .
N2 O8 O7A 42.6(5) . .
C28 O15 Cu2 127.0(3) . 4_675
C28 O16 Cu3 131.9(3) . 1_655
C14 O18 Cu1 108.9(3) . 2_654
O2 C1 O3 128.2(5) . .
O2 C1 C2 115.7(5) . .
O3 C1 C2 116.1(5) . .
C3 C2 C7 118.4(5) . .
C3 C2 C1 119.9(5) . .
C7 C2 C1 121.7(5) . .
C4 C3 C2 120.2(6) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 122.7(6) . .
C3 C4 H4A 118.6 . .
C5 C4 H4A 118.6 . .
C4 C5 C6 116.6(6) . .
C4 C5 C8 118.7(6) . .
C6 C5 C8 124.3(6) . .
C5 C6 C7 122.0(7) . .
C5 C6 N1 121.3(6) . .
C7 C6 N1 116.5(7) . .
C2 C7 C6 119.8(6) . .
C2 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
C13 C8 C9 116.0(6) . .
C13 C8 C5 120.3(6) . .
C9 C8 C5 122.8(6) . .
C10 C9 C8 122.8(6) . .
C10 C9 N4 116.3(6) . .
C8 C9 N4 121.0(6) . .
C11 C10 C9 119.4(6) . .
C11 C10 H10A 120.3 . .
C9 C10 H10A 120.3 . .
C12 C11 C10 118.1(6) . .
C12 C11 C14 122.1(5) . .
C10 C11 C14 119.7(5) . .
C11 C12 C13 121.7(6) . .
C11 C12 H12A 119.1 . .
C13 C12 H12A 119.1 . .
C8 C13 C12 122.0(7) . .
C8 C13 H13A 119.0 . .
C12 C13 H13A 119.0 . .
O17 C14 O18 124.2(5) . .
O17 C14 C11 121.4(5) . .
O18 C14 C11 114.4(5) . .
O5 C15 O4 125.6(5) . .
O5 C15 C16 116.7(4) . .
O4 C15 C16 117.7(5) . .
C21 C16 C17 118.2(5) . .
C21 C16 C15 123.3(5) . .
C17 C16 C15 118.5(5) . .
C18 C17 C16 119.9(6) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 122.7(6) . .
C17 C18 N2 118.1(6) . .
C19 C18 N2 119.2(5) . .
C20 C19 C18 116.0(5) . .
C20 C19 C22 118.8(6) . .
C18 C19 C22 125.1(6) . .
C19 C20 C21 122.8(6) . .
C19 C20 H20A 118.6 . .
C21 C20 H20A 118.6 . .
C20 C21 C16 120.2(6) . .
C20 C21 H21A 119.9 . .
C16 C21 H21A 119.9 . .
C23 C22 C27 116.5(5) . .
C23 C22 C19 118.2(6) . .
C27 C22 C19 125.3(6) . .
C22 C23 C24 122.4(6) . .
C22 C23 H23A 118.8 . .
C24 C23 H23A 118.8 . .
C25 C24 C23 119.3(6) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
C26 C25 C24 119.6(5) . .
C26 C25 C28 119.9(5) . .
C24 C25 C28 120.5(5) . .
C27 C26 C25 120.9(5) . .
C27 C26 H26A 119.5 . .
C25 C26 H26A 119.5 . .
C26 C27 C22 121.1(5) . .
C26 C27 N3 118.1(6) . .
C22 C27 N3 120.8(5) . .
O15 C28 O16 126.2(5) . .
O15 C28 C25 115.8(4) . .
O16 C28 C25 118.0(4) . .
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 122.3(10) . .
O19 C30 C31 116.0(10) . .
C29 C30 C31 121.8(11) . .
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 135.2(12) . .
O20 C33 C32 110.0(11) . .
C34 C33 C32 114.8(10) . .
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 . .
O12B N1 O12A 37.6(10) . .
O12B N1 O11B 114.0(15) . .
O12A N1 O11B 113.1(16) . .
O12B N1 O11A 101.0(15) . .
O12A N1 O11A 133.9(15) . .
O11B N1 O11A 56.2(12) . .
O12B N1 C6 126.7(12) . .
O12A N1 C6 117.1(12) . .
O11B N1 C6 119.2(11) . .
O11A N1 C6 104.3(12) . .
O8 N2 O7A 94.9(9) . .
O8 N2 O7B 118.6(9) . .
O7A N2 O7B 74.0(9) . .
O8 N2 C18 117.5(6) . .
O7A N2 C18 124.5(8) . .
O7B N2 C18 118.0(8) . .
O10 N3 O9B 122.7(10) . .
O10 N3 O9A 116.7(9) . .
O9B N3 O9A 35.6(9) . .
O10 N3 C27 120.2(6) . .
O9B N3 C27 115.7(9) . .
O9A N3 C27 117.6(8) . .
O14B N4 O13B 106.8(15) . .
O14B N4 O14A 28.5(12) . .
O13B N4 O14A 113.1(14) . .
O14B N4 O13A 136.9(13) . .
O13B N4 O13A 50.1(10) . .
O14A N4 O13A 118.2(13) . .
O14B N4 C9 108.6(11) . .
O13B N4 C9 118.1(11) . .
O14A N4 C9 122.2(11) . .
O13A N4 C9 114.5(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O18 1.905(3) 2_644
Cu1 O5 1.944(3) .
Cu1 O1 1.954(3) .
Cu1 O6 1.978(3) .
Cu1 O4 2.423(4) 4_576
Cu1 Cu3 2.9523(10) .
Cu1 Cu2 3.0096(10) .
Cu2 O15 1.914(3) 4_476
Cu2 O1 1.949(3) .
Cu2 O3 1.976(3) .
Cu2 O6 2.015(3) .
Cu3 O6 1.920(3) 4_575
Cu3 O1 1.937(3) .
Cu3 O4 2.012(3) .
Cu3 O2 2.065(4) .
Cu3 O16 2.099(3) 1_455
O1 H1A 0.8499 .
O2 C1 1.248(7) .
O3 C1 1.263(6) .
O4 C15 1.270(6) .
O4 Cu1 2.423(4) 4_575
O5 C15 1.257(6) .
O6 Cu3 1.920(3) 4_576
O6 H6A 0.8500 .
O7A N2 1.221(2) .
O7A O8 1.797(13) .
O7B N2 1.222(2) .
O8 N2 1.218(2) .
O9A N3 1.227(11) .
O9B N3 1.227(14) .
O10 N3 1.209(7) .
O11A N1 1.233(10) .
O11B N1 1.226(10) .
O12A N1 1.2105(11) .
O12B N1 1.2099(11) .
O13A N4 1.2206(11) .
O13B N4 1.215(9) .
O14A N4 1.2200(11) .
O14B N4 1.213(2) .
O15 C28 1.262(6) .
O15 Cu2 1.914(3) 4_675
O16 C28 1.264(6) .
O16 Cu3 2.099(3) 1_655
O17 C14 1.234(6) .
O18 C14 1.281(7) .
O18 Cu1 1.905(3) 2_654
O19 C30 1.215(12) .
O20 C33 1.213(5) .
C1 C2 1.499(7) .
C2 C3 1.379(8) .
C2 C7 1.385(8) .
C3 C4 1.371(9) .
C3 H3A 0.9300 .
C4 C5 1.372(10) .
C4 H4A 0.9300 .
C5 C6 1.375(10) .
C5 C8 1.507(8) .
C6 C7 1.391(9) .
C6 N1 1.479(11) .
C7 H7A 0.9300 .
C8 C13 1.335(9) .
C8 C9 1.385(10) .
C9 C10 1.378(9) .
C9 N4 1.505(10) .
C10 C11 1.369(9) .
C10 H10A 0.9300 .
C11 C12 1.340(9) .
C11 C14 1.508(8) .
C12 C13 1.388(9) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C15 C16 1.464(7) .
C16 C21 1.399(8) .
C16 C17 1.400(8) .
C17 C18 1.376(8) .
C17 H17A 0.9300 .
C18 C19 1.405(9) .
C18 N2 1.433(9) .
C19 C20 1.382(9) .
C19 C22 1.501(8) .
C20 C21 1.381(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.380(9) .
C22 C27 1.418(9) .
C23 C24 1.383(8) .
C23 H23A 0.9300 .
C24 C25 1.382(8) .
C24 H24A 0.9300 .
C25 C26 1.375(8) .
C25 C28 1.507(7) .
C26 C27 1.360(8) .
C26 H26A 0.9300 .
C27 N3 1.460(8) .
C29 C30 1.534(4) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.536(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.538(4) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.5197(11) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
