#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:32:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180439 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/08/7210869.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_7210869
loop_
_publ_author_name
'Zhang, Lu-Yin'
'Liu, Yu'
'Li, Kang'
'Pan, Mei'
'Yan, Cheng'
'Wei, Shi-Chao'
'Chen, Yong-Xin'
'Su, Cheng-Yong'
_publ_section_title
;
 Formation of 0D M5L2 helicate cage and 1D loop-and-chain complexes:
 stepwise assembly and catalytic activity
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7106
_journal_paper_doi               10.1039/c3ce40845k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C88 H80 Cl16 Cu5 N20 O4'
_chemical_formula_weight         2366.62
_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                91.249(4)
_cell_angle_beta                 102.326(4)
_cell_angle_gamma                108.969(5)
_cell_formula_units_Z            1
_cell_length_a                   12.6625(7)
_cell_length_b                   12.7389(7)
_cell_length_c                   15.6693(7)
_cell_measurement_reflns_used    7267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.55
_cell_measurement_theta_min      2.90
_cell_volume                     2323.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13532
_diffrn_reflns_theta_full        62.55
_diffrn_reflns_theta_max         62.55
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    6.017
_exptl_absorpt_correction_T_max  0.3791
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1197
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.741
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0650
_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)+(0.1108P)²+10.4915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                6302
_reflns_number_total             7267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40845k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210869
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
Cu1 Cu 0.15432(6) 0.02762(6) 0.27002(5) 0.0225(2) Uani 1 1 d .
Cu2 Cu -0.05336(7) 0.48536(7) 0.23623(5) 0.0333(2) Uani 1 1 d .
Cu3 Cu 0.5000 0.5000 0.0000 0.0438(4) Uani 1 2 d S
Cl2 Cl -0.11969(13) 0.30539(12) 0.27181(9) 0.0395(4) Uani 1 1 d .
Cl1 Cl 0.07200(12) -0.15528(11) 0.27844(10) 0.0384(4) Uani 1 1 d .
Cl4 Cl 0.35269(12) 0.44014(12) 0.06898(11) 0.0397(4) Uani 1 1 d .
Cl5 Cl 0.66296(15) 0.62633(14) 0.17305(12) 0.0508(4) Uani 1 1 d .
Cl3 Cl 0.15863(13) 0.53187(13) 0.25589(10) 0.0426(4) Uani 1 1 d .
N5 N 0.1609(4) 0.0920(4) 0.3936(3) 0.0240(9) Uani 1 1 d .
N1 N 0.2350(4) 0.2013(3) 0.2610(3) 0.0212(9) Uani 1 1 d .
N2 N 0.3151(4) 0.0290(3) 0.2608(3) 0.0230(9) Uani 1 1 d .
N9 N 0.0159(4) 0.1526(3) 0.0526(3) 0.0212(9) Uani 1 1 d .
N8 N 0.0399(4) 0.0516(3) 0.1647(3) 0.0219(9) Uani 1 1 d .
N4 N 0.5446(4) 0.3657(4) 0.0368(3) 0.0331(11) Uani 1 1 d .
C30 C 0.0849(4) 0.1428(4) 0.1283(3) 0.0209(10) Uani 1 1 d .
N3 N 0.4936(4) 0.1308(4) 0.2549(3) 0.0238(9) Uani 1 1 d .
C22 C 0.3729(5) -0.0444(4) 0.2478(3) 0.0251(11) Uani 1 1 d .
N6 N 0.1993(4) 0.2435(4) 0.4839(3) 0.0272(10) Uani 1 1 d .
O1 O -0.0959(4) 0.6216(4) 0.1875(3) 0.0405(10) Uani 1 1 d .
N10 N -0.0852(4) 0.4234(4) 0.1121(3) 0.0289(10) Uani 1 1 d .
C16 C 0.3900(4) 0.1304(4) 0.2651(3) 0.0224(11) Uani 1 1 d .
C8 C 0.1558(4) 0.0587(4) 0.4773(3) 0.0243(11) Uani 1 1 d .
N7 N 0.0388(4) 0.4449(4) 0.6435(3) 0.0349(11) Uani 1 1 d .
C35 C -0.1552(5) -0.1005(4) 0.1176(4) 0.0277(12) Uani 1 1 d .
H35A H -0.1447 -0.1456 0.1639 0.033 Uiso 1 1 calc R
C38 C -0.0346(4) 0.3165(4) 0.0103(3) 0.0241(11) Uani 1 1 d .
C27 C 0.5641(5) 0.2994(5) -0.0204(4) 0.0323(13) Uani 1 1 d .
H27A H 0.5567 0.3158 -0.0798 0.039 Uiso 1 1 calc R
C3 C 0.1799(5) 0.1539(5) 0.5347(4) 0.0285(12) Uani 1 1 d .
C36 C -0.0691(4) -0.0015(4) 0.1105(3) 0.0237(11) Uani 1 1 d .
C37 C 0.0350(5) 0.2442(4) -0.0036(3) 0.0254(11) Uani 1 1 d .
H37A H 0.0127 0.2134 -0.0659 0.030 Uiso 1 1 calc R
H37B H 0.1176 0.2897 0.0103 0.030 Uiso 1 1 calc R
C28 C 0.5550(5) 0.3400(5) 0.1206(4) 0.0311(12) Uani 1 1 d .
H28A H 0.5409 0.3867 0.1617 0.037 Uiso 1 1 calc R
C31 C -0.0851(5) 0.0614(4) 0.0406(3) 0.0241(11) Uani 1 1 d .
C29 C 0.2014(4) 0.2241(4) 0.1680(3) 0.0242(11) Uani 1 1 d .
H29A H 0.2001 0.3013 0.1656 0.029 Uiso 1 1 calc R
H29B H 0.2573 0.2156 0.1353 0.029 Uiso 1 1 calc R
C34 C -0.2569(5) -0.1293(5) 0.0535(4) 0.0328(13) Uani 1 1 d .
H34A H -0.3176 -0.1958 0.0563 0.039 Uiso 1 1 calc R
C26 C 0.5947(5) 0.2079(5) 0.0033(4) 0.0342(13) Uani 1 1 d .
H26A H 0.6071 0.1620 -0.0395 0.041 Uiso 1 1 calc R
C15 C 0.3614(4) 0.2304(4) 0.2882(3) 0.0236(11) Uani 1 1 d .
H15A H 0.3884 0.2522 0.3522 0.028 Uiso 1 1 calc R
H15B H 0.3996 0.2937 0.2574 0.028 Uiso 1 1 calc R
C1 C 0.1923(5) 0.2629(4) 0.3205(3) 0.0238(11) Uani 1 1 d .
H1B H 0.1157 0.2650 0.2913 0.029 Uiso 1 1 calc R
H1C H 0.2459 0.3404 0.3368 0.029 Uiso 1 1 calc R
C33 C -0.2726(5) -0.0632(5) -0.0152(4) 0.0353(13) Uani 1 1 d .
H33A H -0.3442 -0.0854 -0.0570 0.042 Uiso 1 1 calc R
C25 C 0.6072(5) 0.1836(5) 0.0890(4) 0.0337(13) Uani 1 1 d .
H25A H 0.6306 0.1222 0.1067 0.040 Uiso 1 1 calc R
C42 C -0.0275(5) 0.3571(4) 0.0944(4) 0.0273(11) Uani 1 1 d .
H42A H 0.0204 0.3372 0.1419 0.033 Uiso 1 1 calc R
C32 C -0.1873(5) 0.0329(5) -0.0238(4) 0.0290(12) Uani 1 1 d .
H32A H -0.1975 0.0772 -0.0708 0.035 Uiso 1 1 calc R
C24 C 0.5847(4) 0.2509(4) 0.1498(4) 0.0278(12) Uani 1 1 d .
C4 C 0.1831(5) 0.1482(6) 0.6241(4) 0.0358(13) Uani 1 1 d .
H4A H 0.2002 0.2126 0.6632 0.043 Uiso 1 1 calc R
C7 C 0.1335(5) -0.0464(5) 0.5068(4) 0.0308(12) Uani 1 1 d .
H7B H 0.1169 -0.1110 0.4680 0.037 Uiso 1 1 calc R
C12 C -0.0623(6) 0.4077(6) 0.5836(4) 0.0424(15) Uani 1 1 d .
H12A H -0.1275 0.4181 0.5982 0.051 Uiso 1 1 calc R
C17 C 0.4858(5) 0.0188(5) 0.2438(3) 0.0274(11) Uani 1 1 d .
C18 C 0.5662(5) -0.0304(5) 0.2350(4) 0.0341(13) Uani 1 1 d .
H18A H 0.6426 0.0132 0.2339 0.041 Uiso 1 1 calc R
C21 C 0.3375(5) -0.1600(5) 0.2411(3) 0.0282(12) Uani 1 1 d .
H21A H 0.2616 -0.2035 0.2436 0.034 Uiso 1 1 calc R
C39 C -0.1034(5) 0.3459(5) -0.0589(4) 0.0286(12) Uani 1 1 d .
H39A H -0.1083 0.3210 -0.1177 0.034 Uiso 1 1 calc R
C19 C 0.5302(6) -0.1460(5) 0.2279(4) 0.0374(14) Uani 1 1 d .
H19A H 0.5826 -0.1828 0.2210 0.045 Uiso 1 1 calc R
C6 C 0.1364(5) -0.0530(5) 0.5956(4) 0.0361(13) Uani 1 1 d .
H6A H 0.1225 -0.1235 0.6183 0.043 Uiso 1 1 calc R
C20 C 0.4169(6) -0.2099(5) 0.2307(4) 0.0356(13) Uani 1 1 d .
H20A H 0.3945 -0.2889 0.2253 0.043 Uiso 1 1 calc R
C2 C 0.1855(4) 0.2006(4) 0.4008(3) 0.0241(11) Uani 1 1 d .
C9 C 0.2258(5) 0.3603(5) 0.5181(4) 0.0359(13) Uani 1 1 d .
H9A H 0.2504 0.4103 0.4732 0.043 Uiso 1 1 calc R
H9B H 0.2900 0.3799 0.5708 0.043 Uiso 1 1 calc R
C41 C -0.1541(5) 0.4497(5) 0.0448(4) 0.0303(12) Uani 1 1 d .
H41A H -0.1965 0.4954 0.0565 0.036 Uiso 1 1 calc R
C23 C 0.5919(5) 0.2274(5) 0.2448(4) 0.0309(12) Uani 1 1 d .
H23A H 0.6642 0.2126 0.2683 0.037 Uiso 1 1 calc R
H23B H 0.5938 0.2941 0.2796 0.037 Uiso 1 1 calc R
C10 C 0.1242(5) 0.3778(5) 0.5411(4) 0.0332(13) Uani 1 1 d .
C40 C -0.1652(5) 0.4125(5) -0.0409(4) 0.0319(12) Uani 1 1 d .
H40A H -0.2147 0.4322 -0.0874 0.038 Uiso 1 1 calc R
C5 C 0.1595(5) 0.0422(5) 0.6520(4) 0.0365(14) Uani 1 1 d .
H5A H 0.1590 0.0340 0.7121 0.044 Uiso 1 1 calc R
Cl8 Cl 0.61222(17) 0.34789(17) 0.47343(13) 0.0607(5) Uani 1 1 d .
Cl7 Cl 0.44547(18) 0.1737(2) 0.53738(16) 0.0739(6) Uani 1 1 d .
Cl6 Cl 0.6471(3) 0.1391(2) 0.5056(3) 0.1046(10) Uani 1 1 d .
O2 O 0.5582(5) 0.4915(5) 0.3112(4) 0.0597(13) Uani 1 1 d .
C14 C 0.0198(6) 0.3422(5) 0.4808(4) 0.0381(14) Uani 1 1 d .
H14A H 0.0132 0.3086 0.4243 0.046 Uiso 1 1 calc R
C13 C -0.0756(6) 0.3559(5) 0.5032(4) 0.0405(14) Uani 1 1 d .
H13A H -0.1486 0.3296 0.4632 0.049 Uiso 1 1 calc R
C11 C 0.1309(5) 0.4293(5) 0.6219(4) 0.0326(13) Uani 1 1 d .
H11A H 0.2026 0.4544 0.6635 0.039 Uiso 1 1 calc R
C43 C 0.5925(7) 0.2348(8) 0.5397(6) 0.064(2) Uani 1 1 d .
H43A H 0.6346 0.2647 0.6016 0.077 Uiso 1 1 calc R
C44 C 0.4721(10) 0.5302(10) 0.3293(7) 0.087(3) Uiso 1 1 d .
H44A H 0.4497 0.4995 0.3821 0.131 Uiso 1 1 calc R
H44B H 0.4051 0.5062 0.2794 0.131 Uiso 1 1 calc R
H44C H 0.5016 0.6119 0.3388 0.131 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N8 Cu1 N5 118.90(17) . .
N8 Cu1 N2 121.68(17) . .
N5 Cu1 N2 110.31(17) . .
N8 Cu1 N1 79.92(16) . .
N5 Cu1 N1 79.72(16) . .
N2 Cu1 N1 80.00(16) . .
N8 Cu1 Cl1 100.33(12) . .
N5 Cu1 Cl1 100.95(13) . .
N2 Cu1 Cl1 99.07(12) . .
N1 Cu1 Cl1 179.01(12) . .
N10 Cu2 N7 172.4(2) . 2_566
N10 Cu2 O1 87.34(18) . .
N7 Cu2 O1 86.66(18) 2_566 .
N10 Cu2 Cl2 88.00(14) . .
N7 Cu2 Cl2 94.49(15) 2_566 .
O1 Cu2 Cl2 146.61(14) . .
N10 Cu2 Cl3 92.43(14) . .
N7 Cu2 Cl3 93.76(15) 2_566 .
O1 Cu2 Cl3 107.73(14) . .
Cl2 Cu2 Cl3 105.50(6) . .
N4 Cu3 N4 180.0 2_665 .
N4 Cu3 Cl4 91.57(14) 2_665 .
N4 Cu3 Cl4 88.43(14) . .
N4 Cu3 Cl4 88.43(14) 2_665 2_665
N4 Cu3 Cl4 91.57(14) . 2_665
Cl4 Cu3 Cl4 180.0 . 2_665
C2 N5 C8 106.2(4) . .
C2 N5 Cu1 113.3(3) . .
C8 N5 Cu1 140.3(4) . .
C15 N1 C29 109.8(4) . .
C15 N1 C1 111.3(4) . .
C29 N1 C1 111.2(4) . .
C15 N1 Cu1 109.4(3) . .
C29 N1 Cu1 108.3(3) . .
C1 N1 Cu1 106.7(3) . .
C16 N2 C22 106.0(4) . .
C16 N2 Cu1 113.5(3) . .
C22 N2 Cu1 140.5(4) . .
C30 N9 C31 106.3(4) . .
C30 N9 C37 128.4(4) . .
C31 N9 C37 125.0(4) . .
C30 N8 C36 105.5(4) . .
C30 N8 Cu1 112.4(3) . .
C36 N8 Cu1 141.6(3) . .
C27 N4 C28 117.5(5) . .
C27 N4 Cu3 121.6(4) . .
C28 N4 Cu3 120.8(4) . .
N8 C30 N9 113.2(4) . .
N8 C30 C29 122.0(5) . .
N9 C30 C29 124.8(4) . .
C16 N3 C17 106.5(4) . .
C16 N3 C23 127.9(4) . .
C17 N3 C23 125.1(4) . .
C21 C22 N2 131.1(5) . .
C21 C22 C17 120.5(5) . .
N2 C22 C17 108.5(5) . .
C2 N6 C3 106.6(4) . .
C2 N6 C9 129.2(5) . .
C3 N6 C9 124.1(5) . .
C42 N10 C41 118.2(5) . .
C42 N10 Cu2 117.4(4) . .
C41 N10 Cu2 124.3(4) . .
N2 C16 N3 113.3(4) . .
N2 C16 C15 120.7(4) . .
N3 C16 C15 125.7(5) . .
C7 C8 N5 130.4(5) . .
C7 C8 C3 121.3(5) . .
N5 C8 C3 108.3(5) . .
C12 N7 C11 117.7(5) . .
C12 N7 Cu2 122.0(4) . 2_566
C11 N7 Cu2 120.1(4) . 2_566
C34 C35 C36 116.6(5) . .
C34 C35 H35A 121.7 . .
C36 C35 H35A 121.7 . .
C39 C38 C42 118.7(5) . .
C39 C38 C37 122.0(5) . .
C42 C38 C37 119.3(5) . .
N4 C27 C26 122.6(5) . .
N4 C27 H27A 118.7 . .
C26 C27 H27A 118.7 . .
N6 C3 C4 131.9(5) . .
N6 C3 C8 105.9(5) . .
C4 C3 C8 122.2(5) . .
C31 C36 N8 108.7(4) . .
C31 C36 C35 120.7(5) . .
N8 C36 C35 130.7(5) . .
N9 C37 C38 110.3(4) . .
N9 C37 H37A 109.6 . .
C38 C37 H37A 109.6 . .
N9 C37 H37B 109.6 . .
C38 C37 H37B 109.6 . .
H37A C37 H37B 108.1 . .
N4 C28 C24 123.9(5) . .
N4 C28 H28A 118.1 . .
C24 C28 H28A 118.1 . .
C36 C31 N9 106.2(4) . .
C36 C31 C32 122.8(5) . .
N9 C31 C32 130.9(5) . .
C30 C29 N1 108.0(4) . .
C30 C29 H29A 110.1 . .
N1 C29 H29A 110.1 . .
C30 C29 H29B 110.1 . .
N1 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
C35 C34 C33 121.9(5) . .
C35 C34 H34A 119.1 . .
C33 C34 H34A 119.1 . .
C25 C26 C27 119.5(5) . .
C25 C26 H26A 120.2 . .
C27 C26 H26A 120.2 . .
N1 C15 C16 107.9(4) . .
N1 C15 H15A 110.1 . .
C16 C15 H15A 110.1 . .
N1 C15 H15B 110.1 . .
C16 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
N1 C1 C2 106.4(4) . .
N1 C1 H1B 110.4 . .
C2 C1 H1B 110.4 . .
N1 C1 H1C 110.4 . .
C2 C1 H1C 110.4 . .
H1B C1 H1C 108.6 . .
C32 C33 C34 121.9(5) . .
C32 C33 H33A 119.1 . .
C34 C33 H33A 119.1 . .
C26 C25 C24 118.8(5) . .
C26 C25 H25A 120.6 . .
C24 C25 H25A 120.6 . .
N10 C42 C38 123.0(5) . .
N10 C42 H42A 118.5 . .
C38 C42 H42A 118.5 . .
C33 C32 C31 116.1(5) . .
C33 C32 H32A 122.0 . .
C31 C32 H32A 122.0 . .
C28 C24 C25 117.6(5) . .
C28 C24 C23 120.1(5) . .
C25 C24 C23 122.3(5) . .
C5 C4 C3 115.6(6) . .
C5 C4 H4A 122.2 . .
C3 C4 H4A 122.2 . .
C6 C7 C8 117.1(5) . .
C6 C7 H7B 121.5 . .
C8 C7 H7B 121.5 . .
N7 C12 C13 123.2(6) . .
N7 C12 H12A 118.4 . .
C13 C12 H12A 118.4 . .
C18 C17 N3 131.9(5) . .
C18 C17 C22 122.3(5) . .
N3 C17 C22 105.8(5) . .
C19 C18 C17 117.0(6) . .
C19 C18 H18A 121.5 . .
C17 C18 H18A 121.5 . .
C22 C21 C20 117.6(5) . .
C22 C21 H21A 121.2 . .
C20 C21 H21A 121.2 . .
C38 C39 C40 118.7(5) . .
C38 C39 H39A 120.7 . .
C40 C39 H39A 120.7 . .
C18 C19 C20 121.0(5) . .
C18 C19 H19A 119.5 . .
C20 C19 H19A 119.5 . .
C7 C6 C5 121.1(6) . .
C7 C6 H6A 119.4 . .
C5 C6 H6A 119.4 . .
C21 C20 C19 121.6(6) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
N5 C2 N6 112.9(5) . .
N5 C2 C1 119.8(4) . .
N6 C2 C1 127.2(5) . .
N6 C9 C10 111.3(5) . .
N6 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N6 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N10 C41 C40 122.0(5) . .
N10 C41 H41A 119.0 . .
C40 C41 H41A 119.0 . .
N3 C23 C24 112.0(4) . .
N3 C23 H23A 109.2 . .
C24 C23 H23A 109.2 . .
N3 C23 H23B 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C14 C10 C11 118.4(6) . .
C14 C10 C9 119.6(5) . .
C11 C10 C9 122.0(6) . .
C41 C40 C39 119.5(5) . .
C41 C40 H40A 120.3 . .
C39 C40 H40A 120.3 . .
C4 C5 C6 122.8(5) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C10 C14 C13 119.6(6) . .
C10 C14 H14A 120.2 . .
C13 C14 H14A 120.2 . .
C12 C13 C14 118.7(6) . .
C12 C13 H13A 120.7 . .
C14 C13 H13A 120.7 . .
N7 C11 C10 122.3(6) . .
N7 C11 H11A 118.8 . .
C10 C11 H11A 118.8 . .
Cl6 C43 Cl7 111.4(5) . .
Cl6 C43 Cl8 110.8(5) . .
Cl7 C43 Cl8 109.4(5) . .
Cl6 C43 H43A 108.4 . .
Cl7 C43 H43A 108.4 . .
Cl8 C43 H43A 108.4 . .
O2 C44 H44A 109.5 . .
O2 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O2 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N8 2.050(4) .
Cu1 N5 2.061(4) .
Cu1 N2 2.066(4) .
Cu1 N1 2.137(4) .
Cu1 Cl1 2.2419(15) .
Cu2 N10 1.990(5) .
Cu2 N7 2.011(5) 2_566
Cu2 O1 2.092(4) .
Cu2 Cl2 2.2969(17) .
Cu2 Cl3 2.5014(17) .
Cu3 N4 2.027(5) 2_665
Cu3 N4 2.027(5) .
Cu3 Cl4 2.2806(14) .
Cu3 Cl4 2.2806(14) 2_665
N5 C2 1.311(7) .
N5 C8 1.395(7) .
N1 C15 1.483(6) .
N1 C29 1.491(6) .
N1 C1 1.494(6) .
N2 C16 1.321(7) .
N2 C22 1.397(7) .
N9 C30 1.350(7) .
N9 C31 1.393(7) .
N9 C37 1.465(7) .
N8 C30 1.318(7) .
N8 C36 1.397(7) .
N4 C27 1.332(8) .
N4 C28 1.350(8) .
C30 C29 1.490(7) .
N3 C16 1.353(7) .
N3 C17 1.402(7) .
N3 C23 1.478(7) .
C22 C21 1.387(8) .
C22 C17 1.410(8) .
N6 C2 1.355(7) .
N6 C3 1.393(7) .
N6 C9 1.476(7) .
N10 C42 1.343(7) .
N10 C41 1.341(8) .
C16 C15 1.490(7) .
C8 C7 1.388(8) .
C8 C3 1.402(8) .
N7 C12 1.348(8) .
N7 C11 1.353(8) .
N7 Cu2 2.011(5) 2_566
C35 C34 1.387(8) .
C35 C36 1.398(8) .
C35 H35A 0.9500 .
C38 C39 1.377(8) .
C38 C42 1.379(8) .
C38 C37 1.509(7) .
C27 C26 1.376(9) .
C27 H27A 0.9500 .
C3 C4 1.397(8) .
C36 C31 1.391(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C28 C24 1.366(8) .
C28 H28A 0.9500 .
C31 C32 1.395(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C34 C33 1.402(9) .
C34 H34A 0.9500 .
C26 C25 1.373(9) .
C26 H26A 0.9500 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C1 C2 1.505(7) .
C1 H1B 0.9900 .
C1 H1C 0.9900 .
C33 C32 1.376(9) .
C33 H33A 0.9500 .
C25 C24 1.401(8) .
C25 H25A 0.9500 .
C42 H42A 0.9500 .
C32 H32A 0.9500 .
C24 C23 1.515(8) .
C4 C5 1.386(9) .
C4 H4A 0.9500 .
C7 C6 1.388(8) .
C7 H7B 0.9500 .
C12 C13 1.362(9) .
C12 H12A 0.9500 .
C17 C18 1.385(8) .
C18 C19 1.388(9) .
C18 H18A 0.9500 .
C21 C20 1.386(8) .
C21 H21A 0.9500 .
C39 C40 1.388(8) .
C39 H39A 0.9500 .
C19 C20 1.411(9) .
C19 H19A 0.9500 .
C6 C5 1.397(9) .
C6 H6A 0.9500 .
C20 H20A 0.9500 .
C9 C10 1.488(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C41 C40 1.377(8) .
C41 H41A 0.9500 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C10 C14 1.380(9) .
C10 C11 1.386(8) .
C40 H40A 0.9500 .
C5 H5A 0.9500 .
Cl8 C43 1.778(9) .
Cl7 C43 1.760(8) .
Cl6 C43 1.711(10) .
O2 C44 1.410(12) .
C14 C13 1.388(9) .
C14 H14A 0.9500 .
C13 H13A 0.9500 .
C11 H11A 0.9500 .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N8 Cu1 N5 C2 -59.1(4) .
N2 Cu1 N5 C2 88.5(4) .
N1 Cu1 N5 C2 13.3(4) .
Cl1 Cu1 N5 C2 -167.5(3) .
N8 Cu1 N5 C8 127.4(5) .
N2 Cu1 N5 C8 -85.1(6) .
N1 Cu1 N5 C8 -160.3(6) .
Cl1 Cu1 N5 C8 19.0(6) .
N8 Cu1 N1 C15 -146.9(3) .
N5 Cu1 N1 C15 91.0(3) .
N2 Cu1 N1 C15 -21.9(3) .
Cl1 Cu1 N1 C15 -42(8) .
N8 Cu1 N1 C29 -27.3(3) .
N5 Cu1 N1 C29 -149.4(3) .
N2 Cu1 N1 C29 97.7(3) .
Cl1 Cu1 N1 C29 78(8) .
N8 Cu1 N1 C1 92.5(3) .
N5 Cu1 N1 C1 -29.5(3) .
N2 Cu1 N1 C1 -142.5(3) .
Cl1 Cu1 N1 C1 -163(7) .
N8 Cu1 N2 C16 79.4(4) .
N5 Cu1 N2 C16 -67.1(4) .
N1 Cu1 N2 C16 7.9(3) .
Cl1 Cu1 N2 C16 -172.5(3) .
N8 Cu1 N2 C22 -97.5(5) .
N5 Cu1 N2 C22 116.0(5) .
N1 Cu1 N2 C22 -169.0(5) .
Cl1 Cu1 N2 C22 10.7(5) .
N5 Cu1 N8 C30 91.3(4) .
N2 Cu1 N8 C30 -52.4(4) .
N1 Cu1 N8 C30 19.1(3) .
Cl1 Cu1 N8 C30 -159.9(3) .
N5 Cu1 N8 C36 -97.7(5) .
N2 Cu1 N8 C36 118.6(5) .
N1 Cu1 N8 C36 -169.9(5) .
Cl1 Cu1 N8 C36 11.0(5) .
N4 Cu3 N4 C27 -102(100) 2_665
Cl4 Cu3 N4 C27 130.8(4) .
Cl4 Cu3 N4 C27 -49.2(4) 2_665
N4 Cu3 N4 C28 78(100) 2_665
Cl4 Cu3 N4 C28 -48.9(4) .
Cl4 Cu3 N4 C28 131.1(4) 2_665
C36 N8 C30 N9 -2.0(5) .
Cu1 N8 C30 N9 172.2(3) .
C36 N8 C30 C29 178.8(4) .
Cu1 N8 C30 C29 -7.0(6) .
C31 N9 C30 N8 2.5(6) .
C37 N9 C30 N8 177.3(4) .
C31 N9 C30 C29 -178.4(5) .
C37 N9 C30 C29 -3.6(8) .
C16 N2 C22 C21 177.9(5) .
Cu1 N2 C22 C21 -5.1(9) .
C16 N2 C22 C17 -0.6(6) .
Cu1 N2 C22 C17 176.4(4) .
N7 Cu2 N10 C42 -171.3(14) 2_566
O1 Cu2 N10 C42 151.2(4) .
Cl2 Cu2 N10 C42 -61.8(4) .
Cl3 Cu2 N10 C42 43.6(4) .
N7 Cu2 N10 C41 13.5(17) 2_566
O1 Cu2 N10 C41 -23.9(4) .
Cl2 Cu2 N10 C41 123.0(4) .
Cl3 Cu2 N10 C41 -131.6(4) .
C22 N2 C16 N3 0.8(6) .
Cu1 N2 C16 N3 -177.1(3) .
C22 N2 C16 C15 -173.4(4) .
Cu1 N2 C16 C15 8.7(6) .
C17 N3 C16 N2 -0.7(6) .
C23 N3 C16 N2 171.6(5) .
C17 N3 C16 C15 173.2(5) .
C23 N3 C16 C15 -14.5(8) .
C2 N5 C8 C7 -179.7(6) .
Cu1 N5 C8 C7 -5.9(10) .
C2 N5 C8 C3 -0.6(6) .
Cu1 N5 C8 C3 173.2(4) .
C28 N4 C27 C26 -0.4(8) .
Cu3 N4 C27 C26 179.9(4) .
C2 N6 C3 C4 179.5(6) .
C9 N6 C3 C4 -2.2(10) .
C2 N6 C3 C8 0.6(6) .
C9 N6 C3 C8 178.8(5) .
C7 C8 C3 N6 179.2(5) .
N5 C8 C3 N6 0.0(6) .
C7 C8 C3 C4 0.1(8) .
N5 C8 C3 C4 -179.1(5) .
C30 N8 C36 C31 0.8(5) .
Cu1 N8 C36 C31 -170.6(4) .
C30 N8 C36 C35 -179.1(5) .
Cu1 N8 C36 C35 9.5(9) .
C34 C35 C36 C31 -2.0(7) .
C34 C35 C36 N8 177.9(5) .
C30 N9 C37 C38 -102.6(6) .
C31 N9 C37 C38 71.3(6) .
C39 C38 C37 N9 -130.2(5) .
C42 C38 C37 N9 51.5(6) .
C27 N4 C28 C24 0.3(8) .
Cu3 N4 C28 C24 -180.0(4) .
N8 C36 C31 N9 0.6(5) .
C35 C36 C31 N9 -179.4(4) .
N8 C36 C31 C32 -177.5(5) .
C35 C36 C31 C32 2.4(8) .
C30 N9 C31 C36 -1.8(5) .
C37 N9 C31 C36 -176.8(4) .
C30 N9 C31 C32 176.2(5) .
C37 N9 C31 C32 1.1(8) .
N8 C30 C29 N1 -16.5(6) .
N9 C30 C29 N1 164.5(4) .
C15 N1 C29 C30 149.3(4) .
C1 N1 C29 C30 -87.1(5) .
Cu1 N1 C29 C30 29.9(5) .
C36 C35 C34 C33 0.3(8) .
N4 C27 C26 C25 -0.8(9) .
C29 N1 C15 C16 -88.1(5) .
C1 N1 C15 C16 148.3(4) .
Cu1 N1 C15 C16 30.6(5) .
N2 C16 C15 N1 -27.2(6) .
N3 C16 C15 N1 159.3(5) .
C15 N1 C1 C2 -80.4(5) .
C29 N1 C1 C2 156.8(4) .
Cu1 N1 C1 C2 38.9(4) .
C35 C34 C33 C32 1.2(9) .
C27 C26 C25 C24 2.0(9) .
C41 N10 C42 C38 1.0(8) .
Cu2 N10 C42 C38 -174.5(4) .
C39 C38 C42 N10 0.5(8) .
C37 C38 C42 N10 178.9(5) .
C34 C33 C32 C31 -0.9(8) .
C36 C31 C32 C33 -0.9(8) .
N9 C31 C32 C33 -178.5(5) .
N4 C28 C24 C25 1.0(8) .
N4 C28 C24 C23 -178.7(5) .
C26 C25 C24 C28 -2.1(8) .
C26 C25 C24 C23 177.6(5) .
N6 C3 C4 C5 -179.5(6) .
C8 C3 C4 C5 -0.7(8) .
N5 C8 C7 C6 178.8(5) .
C3 C8 C7 C6 -0.2(8) .
C11 N7 C12 C13 -0.2(9) .
Cu2 N7 C12 C13 -177.1(5) 2_566
C16 N3 C17 C18 -176.4(6) .
C23 N3 C17 C18 11.0(9) .
C16 N3 C17 C22 0.3(5) .
C23 N3 C17 C22 -172.3(5) .
C21 C22 C17 C18 -1.4(8) .
N2 C22 C17 C18 177.3(5) .
C21 C22 C17 N3 -178.5(5) .
N2 C22 C17 N3 0.2(6) .
N3 C17 C18 C19 177.9(6) .
C22 C17 C18 C19 1.7(8) .
N2 C22 C21 C20 -178.1(5) .
C17 C22 C21 C20 0.2(8) .
C42 C38 C39 C40 -1.8(8) .
C37 C38 C39 C40 179.8(5) .
C17 C18 C19 C20 -0.8(9) .
C8 C7 C6 C5 0.8(9) .
C22 C21 C20 C19 0.7(8) .
C18 C19 C20 C21 -0.4(9) .
C8 N5 C2 N6 1.0(6) .
Cu1 N5 C2 N6 -174.7(3) .
C8 N5 C2 C1 -177.4(5) .
Cu1 N5 C2 C1 6.9(6) .
C3 N6 C2 N5 -1.0(6) .
C9 N6 C2 N5 -179.2(5) .
C3 N6 C2 C1 177.2(5) .
C9 N6 C2 C1 -0.9(9) .
N1 C1 C2 N5 -32.1(6) .
N1 C1 C2 N6 149.8(5) .
C2 N6 C9 C10 108.1(6) .
C3 N6 C9 C10 -69.7(7) .
C42 N10 C41 C40 -1.2(8) .
Cu2 N10 C41 C40 174.0(4) .
C16 N3 C23 C24 -87.6(6) .
C17 N3 C23 C24 83.4(6) .
C28 C24 C23 N3 105.7(6) .
C25 C24 C23 N3 -74.0(7) .
N6 C9 C10 C14 -50.6(8) .
N6 C9 C10 C11 129.4(6) .
N10 C41 C40 C39 -0.2(8) .
C38 C39 C40 C41 1.7(8) .
C3 C4 C5 C6 1.3(9) .
C7 C6 C5 C4 -1.4(9) .
C11 C10 C14 C13 -1.8(9) .
C9 C10 C14 C13 178.3(6) .
N7 C12 C13 C14 -1.2(10) .
C10 C14 C13 C12 2.1(10) .
C12 N7 C11 C10 0.5(9) .
Cu2 N7 C11 C10 177.5(4) 2_566
C14 C10 C11 N7 0.4(9) .
C9 C10 C11 N7 -179.6(5) .
