#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:59:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180243 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/29/7112933.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_7112933
loop_
_publ_author_name
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Liu, Dong'
'Chen, Yang'
'Lang, Jian-Ping'
'Cheng, Zhen-Ping'
'Zhu, Xiu-Lin'
'Abrahams, Brendan F.'
_publ_section_title
;
 Single-crystal-to-single-crystal structural transformations of two
 sandwich-like Cu(ii) pyrazolate complexes and their excellent catalytic
 performances in MMA polymerization.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8430
_journal_page_last               8432
_journal_paper_doi               10.1039/c0cc03027a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C46 H62 Cu7 N20 O26, 4(C2 H3 N)'
_chemical_formula_sum            'C54 H74 Cu7 N24 O26'
_chemical_formula_weight         1920.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.86(3)
_cell_angle_beta                 93.47(3)
_cell_angle_gamma                104.97(3)
_cell_formula_units_Z            1
_cell_length_a                   11.638(2)
_cell_length_b                   13.075(3)
_cell_length_c                   13.262(3)
_cell_measurement_reflns_used    7802
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      3.1493
_cell_volume                     1901.9(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17561
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             977
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8590
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+1.9555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                5779
_reflns_number_total             8590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc03027a.txt
_cod_data_source_block           4
_cod_original_cell_volume        1901.8(7)
_cod_database_code               7112933
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu2 Cu 0.47316(5) -0.02781(5) 0.18930(5) 0.02891(17) Uani 1 1 d .
Cu3 Cu 0.69598(5) -0.10550(5) 0.27344(5) 0.02896(17) Uani 1 1 d .
Cu1 Cu 0.41858(5) -0.26580(5) 0.24862(5) 0.02873(17) Uani 1 1 d .
Cu4 Cu 0.5000 0.0000 0.5000 0.0248(2) Uani 1 2 d S
O1 O -0.0697(4) -0.3187(5) 0.0614(4) 0.0691(14) Uani 1 1 d .
O2 O -0.0382(5) -0.1510(4) 0.0494(5) 0.0847(18) Uani 1 1 d .
O3 O 0.8344(4) 0.3453(4) 0.1223(4) 0.0675(14) Uani 1 1 d .
O4 O 0.9859(4) 0.2895(4) 0.1645(4) 0.0726(15) Uani 1 1 d .
O5 O 0.8307(4) -0.4812(4) 0.3657(4) 0.0655(14) Uani 1 1 d .
O6 O 0.6565(5) -0.5615(5) 0.3981(6) 0.092(2) Uani 1 1 d .
O7 O 0.5351(3) -0.1551(3) 0.1918(3) 0.0289(8) Uani 1 1 d D
O10 O 0.4203(3) 0.1057(3) 0.2384(3) 0.0330(8) Uani 1 1 d .
O11 O 0.4848(3) 0.0483(3) 0.3693(3) 0.0297(8) Uani 1 1 d .
O12 O 0.8325(3) -0.0459(3) 0.3863(3) 0.0390(9) Uani 1 1 d .
O13 O 0.6629(3) -0.0410(3) 0.4462(3) 0.0338(8) Uani 1 1 d .
O8 O 0.3115(3) -0.3143(3) 0.3539(3) 0.0310(8) Uani 1 1 d .
O9 O 0.4088(3) -0.1462(3) 0.4156(3) 0.0331(8) Uani 1 1 d .
N1 N 0.2870(4) -0.2259(3) 0.1771(3) 0.0309(10) Uani 1 1 d .
N2 N 0.3109(4) -0.1232(3) 0.1549(3) 0.0297(9) Uani 1 1 d .
N3 N -0.0028(5) -0.2263(5) 0.0709(5) 0.0570(15) Uani 1 1 d .
N4 N 0.6348(4) 0.0572(4) 0.1762(3) 0.0334(10) Uani 1 1 d .
N5 N 0.7316(4) 0.0237(4) 0.2129(3) 0.0309(10) Uani 1 1 d .
N6 N 0.8770(5) 0.2768(4) 0.1512(4) 0.0511(13) Uani 1 1 d .
N7 N 0.6708(4) -0.2534(3) 0.2969(3) 0.0307(10) Uani 1 1 d .
N8 N 0.5540(4) -0.3142(3) 0.3016(3) 0.0279(9) Uani 1 1 d .
N9 N 0.7245(5) -0.4867(4) 0.3709(4) 0.0509(14) Uani 1 1 d .
N10 N 0.3825(5) -0.4249(4) 0.1016(4) 0.0485(13) Uani 1 1 d .
N11 N 0.6302(5) -0.2507(5) 0.0172(4) 0.0533(14) Uani 1 1 d .
N12 N 0.8357(7) -0.2974(7) 0.5942(6) 0.099(2) Uiso 1 1 d .
C1 C 0.1176(5) -0.3909(5) 0.1558(5) 0.0434(14) Uani 1 1 d .
H1A H 0.1785 -0.4187 0.1870 0.065 Uiso 1 1 calc R
H1B H 0.0865 -0.4356 0.0867 0.065 Uiso 1 1 calc R
H1C H 0.0520 -0.3935 0.1991 0.065 Uiso 1 1 calc R
C2 C 0.1715(5) -0.2779(4) 0.1476(4) 0.0335(12) Uani 1 1 d .
C3 C 0.1207(5) -0.2051(5) 0.1077(4) 0.0386(13) Uani 1 1 d .
C4 C 0.2092(5) -0.1096(5) 0.1133(4) 0.0346(12) Uani 1 1 d .
C5 C 0.2064(5) -0.0078(5) 0.0789(5) 0.0440(15) Uani 1 1 d .
H5A H 0.2862 0.0438 0.0949 0.066 Uiso 1 1 calc R
H5B H 0.1488 0.0240 0.1151 0.066 Uiso 1 1 calc R
H5C H 0.1824 -0.0242 0.0042 0.066 Uiso 1 1 calc R
C6 C 0.5939(5) 0.2053(5) 0.1022(5) 0.0475(16) Uani 1 1 d .
H6A H 0.5108 0.1625 0.1003 0.071 Uiso 1 1 calc R
H6B H 0.6119 0.2100 0.0317 0.071 Uiso 1 1 calc R
H6C H 0.6050 0.2783 0.1437 0.071 Uiso 1 1 calc R
C7 C 0.6773(5) 0.1512(4) 0.1499(4) 0.0359(13) Uani 1 1 d .
C8 C 0.7995(5) 0.1801(4) 0.1680(4) 0.0368(13) Uani 1 1 d .
C9 C 0.8319(5) 0.0966(4) 0.2062(4) 0.0351(12) Uani 1 1 d .
C10 C 0.9520(5) 0.0821(5) 0.2333(5) 0.0474(15) Uani 1 1 d .
H10A H 0.9422 0.0144 0.2576 0.071 Uiso 1 1 calc R
H10B H 0.9975 0.1430 0.2880 0.071 Uiso 1 1 calc R
H10C H 0.9952 0.0792 0.1721 0.071 Uiso 1 1 calc R
C11 C 0.8786(5) -0.2647(5) 0.3212(5) 0.0444(15) Uani 1 1 d .
H11A H 0.8958 -0.1947 0.3004 0.067 Uiso 1 1 calc R
H11B H 0.9069 -0.3160 0.2719 0.067 Uiso 1 1 calc R
H11C H 0.9197 -0.2554 0.3904 0.067 Uiso 1 1 calc R
C12 C 0.7477(4) -0.3070(4) 0.3224(4) 0.0332(12) Uani 1 1 d .
C13 C 0.6795(5) -0.4026(4) 0.3463(4) 0.0336(12) Uani 1 1 d .
C14 C 0.5590(5) -0.4047(4) 0.3322(4) 0.0316(12) Uani 1 1 d .
C15 C 0.4500(5) -0.4881(5) 0.3432(5) 0.0480(16) Uani 1 1 d .
H15A H 0.3791 -0.4642 0.3273 0.072 Uiso 1 1 calc R
H15B H 0.4530 -0.4991 0.4143 0.072 Uiso 1 1 calc R
H15C H 0.4458 -0.5563 0.2954 0.072 Uiso 1 1 calc R
C18 C 0.4431(4) 0.1176(4) 0.3349(4) 0.0305(11) Uani 1 1 d .
C19 C 0.4240(5) 0.2144(4) 0.4061(5) 0.0413(14) Uani 1 1 d .
H19A H 0.4234 0.2019 0.4767 0.062 Uiso 1 1 calc R
H19B H 0.3473 0.2255 0.3834 0.062 Uiso 1 1 calc R
H19C H 0.4890 0.2788 0.4046 0.062 Uiso 1 1 calc R
C20 C 0.7731(5) -0.0268(4) 0.4618(5) 0.0377(13) Uani 1 1 d .
C21 C 0.8373(6) 0.0083(6) 0.5692(5) 0.0533(17) Uani 1 1 d .
H21A H 0.7974 0.0546 0.6125 0.080 Uiso 1 1 calc R
H21B H 0.9204 0.0487 0.5672 0.080 Uiso 1 1 calc R
H21C H 0.8361 -0.0557 0.5980 0.080 Uiso 1 1 calc R
C16 C 0.3313(5) -0.2302(4) 0.4239(4) 0.0300(11) Uani 1 1 d .
C17 C 0.2591(5) -0.2343(5) 0.5145(4) 0.0406(14) Uani 1 1 d .
H17A H 0.2038 -0.3068 0.5058 0.061 Uiso 1 1 calc R
H17B H 0.2134 -0.1807 0.5180 0.061 Uiso 1 1 calc R
H17C H 0.3131 -0.2181 0.5785 0.061 Uiso 1 1 calc R
C22 C 0.3590(5) -0.4636(5) 0.0173(5) 0.0376(13) Uani 1 1 d .
C23 C 0.3286(6) -0.5118(5) -0.0922(5) 0.0464(15) Uani 1 1 d .
H23A H 0.2712 -0.4792 -0.1220 0.070 Uiso 1 1 calc R
H23B H 0.2928 -0.5900 -0.1015 0.070 Uiso 1 1 calc R
H23C H 0.4012 -0.4985 -0.1271 0.070 Uiso 1 1 calc R
C24 C 0.6823(5) -0.2676(5) -0.0499(5) 0.0398(13) Uani 1 1 d .
C25 C 0.7473(6) -0.2878(5) -0.1376(5) 0.0479(15) Uani 1 1 d .
H25A H 0.7157 -0.2617 -0.1951 0.072 Uiso 1 1 calc R
H25B H 0.7380 -0.3657 -0.1588 0.072 Uiso 1 1 calc R
H25C H 0.8324 -0.2495 -0.1185 0.072 Uiso 1 1 calc R
C26 C 0.8685(7) -0.3713(6) 0.6062(6) 0.0648(19) Uiso 1 1 d .
C27 C 0.9092(7) -0.4606(7) 0.6200(7) 0.077(2) Uiso 1 1 d .
H27A H 0.8561 -0.5270 0.5763 0.116 Uiso 1 1 calc R
H27B H 0.9093 -0.4664 0.6926 0.116 Uiso 1 1 calc R
H27C H 0.9907 -0.4509 0.6006 0.116 Uiso 1 1 calc R
H7 H 0.545(6) -0.179(5) 0.131(2) 0.06(2) Uiso 1 1 d D
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
N2 Cu2 N4 161.78(19) . .
N2 Cu2 O7 89.85(16) . .
N4 Cu2 O7 89.36(16) . .
N2 Cu2 O10 94.40(16) . .
N4 Cu2 O10 92.35(17) . .
O7 Cu2 O10 160.62(15) . .
N2 Cu2 O11 104.12(15) . .
N4 Cu2 O11 93.86(16) . .
O7 Cu2 O11 101.81(13) . .
O10 Cu2 O11 58.81(13) . .
N2 Cu2 C18 101.01(17) . .
N4 Cu2 C18 93.10(18) . .
O7 Cu2 C18 131.46(16) . .
O10 Cu2 C18 29.17(14) . .
O11 Cu2 C18 29.65(13) . .
N5 Cu3 N7 164.15(18) . .
N5 Cu3 O7 89.01(16) . .
N7 Cu3 O7 87.93(16) . .
N5 Cu3 O12 94.70(17) . .
N7 Cu3 O12 92.31(17) . .
O7 Cu3 O12 164.73(15) . .
N5 Cu3 O13 104.58(16) . .
N7 Cu3 O13 91.22(16) . .
O7 Cu3 O13 105.66(14) . .
O12 Cu3 O13 59.07(14) . .
N5 Cu3 C20 102.27(18) . .
N7 Cu3 C20 90.84(18) . .
O7 Cu3 C20 134.85(17) . .
O12 Cu3 C20 29.89(16) . .
O13 Cu3 C20 29.22(15) . .
N8 Cu1 N1 172.46(18) . .
N8 Cu1 O7 89.20(15) . .
N1 Cu1 O7 88.20(16) . .
N8 Cu1 O8 95.13(15) . .
N1 Cu1 O8 90.32(16) . .
O7 Cu1 O8 153.72(15) . .
O11 Cu4 O11 180.000(1) 2_656 .
O11 Cu4 O9 84.29(14) 2_656 2_656
O11 Cu4 O9 95.71(14) . 2_656
O11 Cu4 O9 95.71(14) 2_656 .
O11 Cu4 O9 84.29(14) . .
O9 Cu4 O9 180.00(15) 2_656 .
O11 Cu4 O13 94.34(13) 2_656 .
O11 Cu4 O13 85.66(13) . .
O9 Cu4 O13 94.01(14) 2_656 .
O9 Cu4 O13 85.99(14) . .
O11 Cu4 O13 85.66(13) 2_656 2_656
O11 Cu4 O13 94.34(13) . 2_656
O9 Cu4 O13 85.99(14) 2_656 2_656
O9 Cu4 O13 94.01(14) . 2_656
O13 Cu4 O13 180.000(1) . 2_656
Cu2 O7 Cu3 108.85(17) . .
Cu2 O7 Cu1 109.97(16) . .
Cu3 O7 Cu1 112.50(17) . .
Cu2 O7 H7 107(4) . .
Cu3 O7 H7 107(4) . .
Cu1 O7 H7 112(5) . .
C18 O10 Cu2 100.1(3) . .
C18 O11 Cu4 138.0(3) . .
C18 O11 Cu2 82.4(3) . .
Cu4 O11 Cu2 136.92(16) . .
C20 O12 Cu3 98.6(3) . .
C20 O13 Cu4 148.1(4) . .
C20 O13 Cu3 82.0(3) . .
Cu4 O13 Cu3 127.50(16) . .
C16 O8 Cu1 103.1(3) . .
C16 O9 Cu4 140.3(3) . .
C2 N1 N2 109.3(4) . .
C2 N1 Cu1 132.4(4) . .
N2 N1 Cu1 118.2(3) . .
C4 N2 N1 109.0(4) . .
C4 N2 Cu2 132.3(4) . .
N1 N2 Cu2 118.7(3) . .
O1 N3 O2 122.7(6) . .
O1 N3 C3 119.1(5) . .
O2 N3 C3 118.2(6) . .
C7 N4 N5 108.4(4) . .
C7 N4 Cu2 133.4(4) . .
N5 N4 Cu2 117.7(3) . .
C9 N5 N4 108.4(4) . .
C9 N5 Cu3 133.4(3) . .
N4 N5 Cu3 117.9(3) . .
O4 N6 O3 121.8(5) . .
O4 N6 C8 118.5(5) . .
O3 N6 C8 119.7(5) . .
C12 N7 N8 109.3(4) . .
C12 N7 Cu3 131.7(4) . .
N8 N7 Cu3 118.5(3) . .
C14 N8 N7 108.5(4) . .
C14 N8 Cu1 132.3(4) . .
N7 N8 Cu1 118.6(3) . .
O6 N9 O5 122.2(5) . .
O6 N9 C13 118.6(5) . .
O5 N9 C13 119.2(5) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 106.2(5) . .
N1 C2 C1 123.3(5) . .
C3 C2 C1 130.5(5) . .
C4 C3 C2 108.7(5) . .
C4 C3 N3 126.2(5) . .
C2 C3 N3 125.0(6) . .
N2 C4 C3 106.7(5) . .
N2 C4 C5 121.7(5) . .
C3 C4 C5 131.5(5) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N4 C7 C8 108.6(5) . .
N4 C7 C6 120.6(5) . .
C8 C7 C6 130.7(5) . .
C7 C8 C9 107.3(5) . .
C7 C8 N6 125.3(5) . .
C9 C8 N6 127.4(5) . .
N5 C9 C8 107.2(4) . .
N5 C9 C10 122.0(5) . .
C8 C9 C10 130.7(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N7 C12 C13 106.8(4) . .
N7 C12 C11 122.0(5) . .
C13 C12 C11 131.2(5) . .
C14 C13 C12 108.0(4) . .
C14 C13 N9 126.1(5) . .
C12 C13 N9 125.6(5) . .
N8 C14 C13 107.4(5) . .
N8 C14 C15 122.2(5) . .
C13 C14 C15 130.3(5) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O10 C18 O11 118.7(5) . .
O10 C18 C19 119.6(4) . .
O11 C18 C19 121.7(5) . .
O10 C18 Cu2 50.7(2) . .
O11 C18 Cu2 68.0(3) . .
C19 C18 Cu2 169.9(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O13 C20 O12 120.1(5) . .
O13 C20 C21 121.0(5) . .
O12 C20 C21 118.8(5) . .
O13 C20 Cu3 68.7(3) . .
O12 C20 Cu3 51.5(3) . .
C21 C20 Cu3 168.7(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O8 C16 O9 119.3(5) . .
O8 C16 C17 118.2(5) . .
O9 C16 C17 122.6(5) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N10 C22 C23 178.9(6) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N11 C24 C25 178.4(7) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N12 C26 C27 179.4(9) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu2 N2 1.948(4) .
Cu2 N4 1.959(4) .
Cu2 O7 1.982(3) .
Cu2 O10 2.006(3) .
Cu2 O11 2.387(4) .
Cu2 C18 2.552(5) .
Cu3 N5 1.965(4) .
Cu3 N7 1.966(4) .
Cu3 O7 1.990(4) .
Cu3 O12 2.001(4) .
Cu3 O13 2.378(4) .
Cu3 C20 2.527(6) .
Cu1 N8 1.982(4) .
Cu1 N1 1.985(4) .
Cu1 O7 2.006(4) .
Cu1 O8 2.011(3) .
Cu4 O11 1.967(3) 2_656
Cu4 O11 1.967(3) .
Cu4 O9 2.009(4) 2_656
Cu4 O9 2.009(4) .
Cu4 O13 2.222(3) .
Cu4 O13 2.222(3) 2_656
O1 N3 1.235(7) .
O2 N3 1.233(7) .
O3 N6 1.236(6) .
O4 N6 1.233(6) .
O5 N9 1.226(6) .
O6 N9 1.216(7) .
O7 H7 0.84(2) .
O10 C18 1.263(6) .
O11 C18 1.274(6) .
O12 C20 1.274(7) .
O13 C20 1.246(6) .
O8 C16 1.259(6) .
O9 C16 1.256(6) .
N1 C2 1.337(7) .
N1 N2 1.389(6) .
N2 C4 1.344(6) .
N3 C3 1.429(7) .
N4 C7 1.321(7) .
N4 N5 1.402(5) .
N5 C9 1.323(6) .
N6 C8 1.415(7) .
N7 C12 1.335(6) .
N7 N8 1.399(6) .
N8 C14 1.334(6) .
N9 C13 1.414(7) .
N10 C22 1.123(7) .
N11 C24 1.127(7) .
N12 C26 1.160(9) .
C1 C2 1.476(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.407(7) .
C3 C4 1.384(8) .
C4 C5 1.494(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.513(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.368(8) .
C8 C9 1.409(7) .
C9 C10 1.490(7) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.483(7) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.401(7) .
C13 C14 1.397(7) .
C14 C15 1.479(8) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C18 C19 1.503(7) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.498(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C16 C17 1.508(7) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C22 C23 1.452(9) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.445(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.407(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7 N11 0.84(2) 2.06(3) 2.843(7) 155(6)
