#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:54:32 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191619 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/15/7041509.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_7041509
loop_
_publ_author_name
'Chiang, Chun-Hung'
'Tzeng, Yen-Wen'
'Yang, Chen-I'
'Nakano, Motohiro'
'Wan, Wun-Long'
'Lai, Long-Li'
'Lee, Gene-Hsiang'
_publ_section_title
;
 The synthesis of three new Cu5, Cu8 and Cu12 clusters via the use of a
 semi-flexible aminotriazine-based bis-methylpyridine ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1237
_journal_page_last               1248
_journal_paper_doi               10.1039/c6dt04236h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C100 H118 Cl10 Cu8 N16 O42'
_chemical_formula_weight         3078.92
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-12-08 deposited with the CCDC.
2016-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                116.752(2)
_cell_angle_beta                 91.136(2)
_cell_angle_gamma                96.267(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8590(12)
_cell_length_b                   15.8190(15)
_cell_length_c                   16.8926(16)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.52
_cell_measurement_theta_min      2.17
_cell_volume                     3040.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25028
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.591
_diffrn_reflns_theta_min         1.598
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         11420
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1046P)²+3.1597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1821
_refine_ls_wR_factor_ref         0.2085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7443
_reflns_number_total             11420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04236h2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7041508--7041510.cif.'
_cod_database_code               7041509
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8709(5) 0.6159(5) 0.3732(4) 0.0274(14) Uani 1 1 d . .
C2 C 0.7120(5) 0.6505(5) 0.3509(4) 0.0324(15) Uani 1 1 d . .
C3 C 0.7264(5) 0.5275(5) 0.3792(4) 0.0308(15) Uani 1 1 d . .
C4 C 0.6979(8) 0.7952(6) 0.3343(6) 0.0623(12) Uani 1 1 d . U
H4A H 0.6536 0.8032 0.2916 0.075 Uiso 1 1 calc R U
H4B H 0.7667 0.7858 0.3117 0.075 Uiso 1 1 calc R U
C5 C 0.7078(8) 0.8842(7) 0.4209(6) 0.0655(11) Uani 1 1 d . U
C6 C 0.7653(8) 0.8946(7) 0.4949(6) 0.0676(11) Uani 1 1 d . U
H6 H 0.7983 0.8438 0.4916 0.081 Uiso 1 1 calc R U
C7 C 0.7759(8) 0.9773(7) 0.5736(7) 0.0699(11) Uani 1 1 d . U
H7 H 0.8147 0.9820 0.6227 0.084 Uiso 1 1 calc R U
C8 C 0.7277(8) 1.0540(7) 0.5789(7) 0.0718(11) Uani 1 1 d . U
H8 H 0.7389 1.1121 0.6301 0.086 Uiso 1 1 calc R U
C9 C 0.6650(8) 1.0439(7) 0.5098(6) 0.0715(11) Uani 1 1 d . U
H9 H 0.6290 1.0938 0.5149 0.086 Uiso 1 1 calc R U
C10 C 0.6534(8) 0.9599(7) 0.4310(7) 0.0690(11) Uani 1 1 d . U
H10 H 0.6089 0.9537 0.3841 0.083 Uiso 1 1 calc R U
C11 C 0.5405(7) 0.7003(8) 0.3488(7) 0.0768(14) Uani 1 1 d . U
H11A H 0.5214 0.7612 0.3914 0.092 Uiso 1 1 calc R U
H11B H 0.5219 0.6543 0.3711 0.092 Uiso 1 1 calc R U
C12 C 0.4790(8) 0.6684(8) 0.2610(8) 0.0806(13) Uani 1 1 d . U
C13 C 0.4964(8) 0.5875(9) 0.1889(7) 0.0830(13) Uani 1 1 d . U
H13 H 0.5469 0.5515 0.1929 0.100 Uiso 1 1 calc R U
C14 C 0.4369(8) 0.5585(9) 0.1077(8) 0.0862(13) Uani 1 1 d . U
H14 H 0.4483 0.5051 0.0560 0.103 Uiso 1 1 calc R U
C15 C 0.3626(8) 0.6132(9) 0.1098(8) 0.0871(13) Uani 1 1 d . U
H15 H 0.3284 0.6001 0.0558 0.104 Uiso 1 1 calc R U
C16 C 0.3318(8) 0.6890(9) 0.1872(8) 0.0869(13) Uani 1 1 d . U
H16 H 0.2717 0.7168 0.1870 0.104 Uiso 1 1 calc R U
C17 C 0.3960(8) 0.7174(9) 0.2604(8) 0.0843(13) Uani 1 1 d . U
H17 H 0.3849 0.7711 0.3119 0.101 Uiso 1 1 calc R U
C18 C 1.0232(6) 0.7292(5) 0.3850(5) 0.0401(10) Uani 1 1 d . U
H18A H 1.0926 0.7502 0.4159 0.048 Uiso 1 1 calc R U
H18B H 0.9777 0.7758 0.4191 0.048 Uiso 1 1 calc R U
C19 C 1.0288(6) 0.7242(5) 0.2941(5) 0.0411(9) Uani 1 1 d . U
C20 C 1.0251(6) 0.8016(5) 0.2782(5) 0.0429(9) Uani 1 1 d . U
H20 H 1.0149 0.8604 0.3240 0.051 Uiso 1 1 calc R U
C21 C 1.0365(6) 0.7910(5) 0.1938(5) 0.0437(9) Uani 1 1 d . U
H21 H 1.0338 0.8428 0.1820 0.052 Uiso 1 1 calc R U
C22 C 1.0521(6) 0.7036(5) 0.1265(5) 0.0435(9) Uani 1 1 d . U
H22 H 1.0608 0.6958 0.0692 0.052 Uiso 1 1 calc R U
C23 C 1.0545(6) 0.6285(5) 0.1457(5) 0.0429(10) Uani 1 1 d . U
H23 H 1.0645 0.5693 0.1004 0.051 Uiso 1 1 calc R U
C24 C 0.5649(5) 0.4398(6) 0.3930(5) 0.0407(11) Uani 1 1 d . U
H24A H 0.5440 0.5025 0.4281 0.049 Uiso 1 1 calc R U
H24B H 0.5425 0.3996 0.4207 0.049 Uiso 1 1 calc R U
C25 C 0.5146(5) 0.3969(5) 0.2994(5) 0.0427(10) Uani 1 1 d . U
C26 C 0.4168(6) 0.4129(6) 0.2796(5) 0.0464(9) Uani 1 1 d . U
H26 H 0.3771 0.4500 0.3248 0.056 Uiso 1 1 calc R U
C27 C 0.3785(6) 0.3740(6) 0.1932(5) 0.0489(10) Uani 1 1 d . U
H27 H 0.3122 0.3840 0.1790 0.059 Uiso 1 1 calc R U
C28 C 0.4387(6) 0.3193(6) 0.1261(5) 0.0490(10) Uani 1 1 d . U
H28 H 0.4145 0.2935 0.0666 0.059 Uiso 1 1 calc R U
C29 C 0.5340(6) 0.3045(6) 0.1502(5) 0.0483(11) Uani 1 1 d . U
H29 H 0.5741 0.2667 0.1057 0.058 Uiso 1 1 calc R U
C30 C 1.0941(6) 0.3621(6) 0.1147(5) 0.0452(10) Uani 1 1 d . U
C31 C 1.1543(6) 0.3167(6) 0.0334(5) 0.0477(9) Uani 1 1 d . U
C32 C 1.2040(6) 0.3704(6) -0.0036(5) 0.0499(9) Uani 1 1 d . U
H32 H 1.1983 0.4352 0.0199 0.060 Uiso 1 1 calc R U
C33 C 1.2635(6) 0.3269(6) -0.0773(5) 0.0523(10) Uani 1 1 d . U
H33 H 1.2957 0.3622 -0.1038 0.063 Uiso 1 1 calc R U
C34 C 1.2732(6) 0.2321(6) -0.1093(5) 0.0536(10) Uani 1 1 d . U
H34 H 1.3153 0.2036 -0.1558 0.064 Uiso 1 1 calc R U
C35 C 1.2219(6) 0.1790(6) -0.0736(5) 0.0530(10) Uani 1 1 d . U
H35 H 1.2271 0.1141 -0.0973 0.064 Uiso 1 1 calc R U
C36 C 1.1617(6) 0.2212(6) -0.0020(5) 0.0504(9) Uani 1 1 d . U
H36 H 1.1264 0.1845 0.0218 0.061 Uiso 1 1 calc R U
C37 C 0.7887(7) 0.1679(6) 0.1306(5) 0.0516(11) Uani 1 1 d . U
C38 C 0.7615(7) 0.0731(6) 0.0512(5) 0.0544(9) Uani 1 1 d . U
C39 C 0.8371(7) 0.0339(6) -0.0076(5) 0.0573(10) Uani 1 1 d . U
H39 H 0.9054 0.0652 0.0039 0.069 Uiso 1 1 calc R U
C40 C 0.8102(7) -0.0523(6) -0.0837(5) 0.0594(10) Uani 1 1 d . U
H40 H 0.8602 -0.0781 -0.1239 0.071 Uiso 1 1 calc R U
C41 C 0.7104(7) -0.0994(6) -0.0995(5) 0.0599(10) Uani 1 1 d . U
H41 H 0.6930 -0.1573 -0.1503 0.072 Uiso 1 1 calc R U
C42 C 0.6360(7) -0.0621(6) -0.0413(5) 0.0588(10) Uani 1 1 d . U
H42 H 0.5685 -0.0948 -0.0526 0.071 Uiso 1 1 calc R U
C43 C 0.6605(7) 0.0235(6) 0.0339(5) 0.0566(10) Uani 1 1 d . U
H43 H 0.6096 0.0484 0.0733 0.068 Uiso 1 1 calc R U
C44 C 0.5571(8) 0.1654(7) 0.3213(7) 0.072(3) Uani 1 1 d . U
H44 H 0.5112 0.1713 0.2775 0.086 Uiso 1 1 calc R U
C45 C 0.4934(10) 0.1730(10) 0.3988(8) 0.106(4) Uani 1 1 d . U
H45A H 0.5351 0.1610 0.4395 0.159 Uiso 1 1 calc R U
H45B H 0.4315 0.1269 0.3768 0.159 Uiso 1 1 calc R U
H45C H 0.4736 0.2361 0.4289 0.159 Uiso 1 1 calc R U
C46 C 0.5955(13) 0.0696(11) 0.2774(10) 0.127(5) Uani 1 1 d . U
H46A H 0.6474 0.0703 0.2376 0.152 Uiso 1 1 calc R U
H46B H 0.5377 0.0213 0.2446 0.152 Uiso 1 1 calc R U
H46C H 0.6259 0.0558 0.3220 0.152 Uiso 1 1 calc R U
C47 C 0.8990(8) 0.0965(6) 0.3014(7) 0.072(3) Uani 1 1 d . U
H47 H 0.8289 0.0820 0.2710 0.086 Uiso 1 1 calc R U
C48 C 0.8976(11) 0.0507(9) 0.3619(9) 0.113(5) Uani 1 1 d . U
H48A H 0.9679 0.0558 0.3854 0.169 Uiso 1 1 calc R U
H48B H 0.8692 -0.0154 0.3292 0.169 Uiso 1 1 calc R U
H48C H 0.8549 0.0824 0.4099 0.169 Uiso 1 1 calc R U
C49 C 0.9751(9) 0.0575(8) 0.2326(8) 0.094(4) Uani 1 1 d . U
H49A H 0.9741 0.0875 0.1943 0.140 Uiso 1 1 calc R U
H49B H 0.9558 -0.0101 0.1982 0.140 Uiso 1 1 calc R U
H49C H 1.0443 0.0701 0.2611 0.140 Uiso 1 1 calc R U
C50 C 0.6597(12) 0.1410(12) 0.8937(8) 0.126(5) Uani 1 1 d . .
H50A H 0.7003 0.2038 0.9178 0.151 Uiso 1 1 calc R U
H50B H 0.6798 0.1107 0.9294 0.151 Uiso 1 1 calc R U
Cl1 Cl 0.80146(13) 0.42144(13) 0.11537(10) 0.0360(4) Uani 1 1 d . .
Cl2 Cl 0.73876(13) 0.37922(13) 0.56956(11) 0.0384(4) Uani 1 1 d . .
Cl3 Cl 0.21687(18) 0.27761(17) 0.37343(13) 0.0602(6) Uani 1 1 d . .
Cl4 Cl 0.5258(4) 0.1538(4) 0.9024(3) 0.1551(18) Uani 1 1 d . .
Cl5 Cl 0.6901(3) 0.0754(3) 0.7878(3) 0.1394(15) Uani 1 1 d . .
Cu1 Cu 0.92335(6) 0.46803(6) 0.42432(5) 0.0281(2) Uani 1 1 d . .
Cu2 Cu 1.04197(6) 0.53393(6) 0.26237(5) 0.0309(2) Uani 1 1 d . .
Cu3 Cu 0.70954(6) 0.32445(6) 0.27870(5) 0.0319(2) Uani 1 1 d . .
Cu4 Cu 0.94935(6) 0.32650(6) 0.22860(5) 0.0319(2) Uani 1 1 d . .
H1 H 1.048(4) 0.376(4) 0.453(4) 0.038 Uiso 1 1 d D U
H2 H 0.868(6) 0.302(5) 0.338(5) 0.038 Uiso 1 1 d . U
H3 H 1.090(2) 0.439(5) 0.323(5) 0.038 Uiso 1 1 d D U
H4 H 1.001(5) 0.622(5) 0.425(5) 0.038 Uiso 1 1 d . U
H7A H 0.711(5) 0.446(5) 0.433(3) 0.038 Uiso 1 1 d D U
H12 H 0.681(8) 0.218(7) 0.371(6) 0.07(3) Uiso 1 1 d . .
N1 N 0.8322(4) 0.5437(4) 0.3898(3) 0.0272(12) Uani 1 1 d . .
N2 N 0.8184(4) 0.6709(4) 0.3535(3) 0.0293(12) Uani 1 1 d . .
N3 N 0.6634(4) 0.5751(4) 0.3592(3) 0.0290(12) Uani 1 1 d . .
N4 N 0.9827(4) 0.6357(4) 0.3790(4) 0.0296(12) Uani 1 1 d . .
N5 N 1.0427(4) 0.6374(4) 0.2283(4) 0.0337(13) Uani 1 1 d . .
N6 N 0.6533(5) 0.7102(4) 0.3420(4) 0.0431(13) Uani 1 1 d . U
N7 N 0.6808(4) 0.4479(4) 0.3892(3) 0.0298(12) Uani 1 1 d D .
N8 N 0.5729(4) 0.3420(4) 0.2351(4) 0.0357(13) Uani 1 1 d . .
O1 O 1.0047(3) 0.4131(3) 0.4811(3) 0.0313(10) Uani 1 1 d D .
O2 O 0.8549(3) 0.3427(3) 0.3257(3) 0.0294(10) Uani 1 1 d . .
O3 O 1.0289(3) 0.4463(3) 0.3114(3) 0.0298(10) Uani 1 1 d D .
O4 O 1.1027(4) 0.4521(3) 0.1537(3) 0.0384(11) Uani 1 1 d . .
O5 O 1.0417(4) 0.3055(3) 0.1359(3) 0.0406(12) Uani 1 1 d . .
O6 O 0.7128(4) 0.2082(3) 0.1710(3) 0.0400(12) Uani 1 1 d . .
O7 O 0.8845(4) 0.2004(3) 0.1500(3) 0.0410(12) Uani 1 1 d . .
O8 O 0.8496(4) 0.4331(4) 0.1999(3) 0.0447(13) Uani 1 1 d . .
O9 O 0.7135(5) 0.4722(6) 0.1351(4) 0.081(2) Uani 1 1 d . .
O10 O 0.7726(5) 0.3231(4) 0.0591(4) 0.0696(18) Uani 1 1 d . .
O11 O 0.8748(4) 0.4599(4) 0.0752(4) 0.0629(16) Uani 1 1 d . .
O12 O 0.6440(5) 0.2405(4) 0.3500(4) 0.0498(14) Uani 1 1 d . .
O13 O 0.9218(5) 0.1965(4) 0.3517(5) 0.0676(17) Uani 1 1 d . .
H13A H 0.9806 0.2100 0.3772 0.101 Uiso 1 1 calc R U
O14 O 0.7878(4) 0.4488(5) 0.5444(4) 0.0598(16) Uani 1 1 d . .
O15 O 0.7677(6) 0.2892(5) 0.5112(4) 0.082(2) Uani 1 1 d . .
O16 O 0.6292(4) 0.3803(5) 0.5619(4) 0.0643(18) Uani 1 1 d . .
O17 O 0.7765(4) 0.4066(4) 0.6595(3) 0.0511(14) Uani 1 1 d . .
O18 O 0.1418(5) 0.2559(5) 0.4274(4) 0.0726(18) Uani 1 1 d . .
O19 O 0.2533(6) 0.1918(5) 0.3124(4) 0.094(3) Uani 1 1 d . .
O20 O 0.1622(6) 0.3158(5) 0.3258(5) 0.091(2) Uani 1 1 d . .
O21 O 0.3013(5) 0.3443(6) 0.4300(4) 0.086(2) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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 C1 N1 127.7(6) . .
N2 C1 N4 116.2(6) . .
N1 C1 N4 116.1(5) . .
N6 C2 N3 118.3(6) . .
N6 C2 N2 117.6(6) . .
N3 C2 N2 124.1(6) . .
N3 C3 N1 127.5(6) . .
N3 C3 N7 117.3(6) . .
N1 C3 N7 115.2(6) . .
N6 C4 C5 112.8(8) . .
N6 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N6 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C6 C5 C10 116.6(9) . .
C6 C5 C4 122.9(8) . .
C10 C5 C4 120.4(8) . .
C7 C6 C5 122.5(9) . .
C7 C6 H6 118.8 . .
C5 C6 H6 118.8 . .
C6 C7 C8 119.1(10) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C9 C8 C7 119.8(10) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 120.6(9) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C9 C10 C5 120.9(9) . .
C9 C10 H10 119.5 . .
C5 C10 H10 119.5 . .
N6 C11 C12 112.6(9) . .
N6 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
N6 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C13 C12 C17 121.8(10) . .
C13 C12 C11 120.4(9) . .
C17 C12 C11 117.3(11) . .
C12 C13 C14 119.3(10) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 115.7(12) . .
C15 C14 H14 122.2 . .
C13 C14 H14 122.2 . .
C14 C15 C16 126.0(11) . .
C14 C15 H15 117.0 . .
C16 C15 H15 117.0 . .
C17 C16 C15 114.7(11) . .
C17 C16 H16 122.6 . .
C15 C16 H16 122.6 . .
C16 C17 C12 121.3(12) . .
C16 C17 H17 119.3 . .
C12 C17 H17 119.3 . .
N4 C18 C19 111.2(6) . .
N4 C18 H18A 109.4 . .
C19 C18 H18A 109.4 . .
N4 C18 H18B 109.4 . .
C19 C18 H18B 109.4 . .
H18A C18 H18B 108.0 . .
N5 C19 C20 121.6(7) . .
N5 C19 C18 114.9(6) . .
C20 C19 C18 123.4(7) . .
C19 C20 C21 119.2(7) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C20 C21 C22 119.9(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 118.7(7) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N5 C23 C22 122.2(7) . .
N5 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
N7 C24 C25 108.5(6) . .
N7 C24 H24A 110.0 . .
C25 C24 H24A 110.0 . .
N7 C24 H24B 110.0 . .
C25 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
N8 C25 C26 121.5(7) . .
N8 C25 C24 115.5(6) . .
C26 C25 C24 123.0(7) . .
C27 C26 C25 119.3(7) . .
C27 C26 H26 120.4 . .
C25 C26 H26 120.4 . .
C26 C27 C28 119.8(7) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C29 C28 C27 118.0(7) . .
C29 C28 H28 121.0 . .
C27 C28 H28 121.0 . .
N8 C29 C28 123.0(8) . .
N8 C29 H29 118.5 . .
C28 C29 H29 118.5 . .
O5 C30 O4 127.4(7) . .
O5 C30 C31 115.4(7) . .
O4 C30 C31 117.2(7) . .
C36 C31 C32 119.9(7) . .
C36 C31 C30 119.1(8) . .
C32 C31 C30 121.0(8) . .
C31 C32 C33 119.9(8) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 119.0(8) . .
C34 C33 H33 120.5 . .
C32 C33 H33 120.5 . .
C35 C34 C33 120.7(8) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 120.4(8) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 120.0(8) . .
C31 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
O7 C37 O6 126.4(7) . .
O7 C37 C38 117.0(8) . .
O6 C37 C38 116.5(8) . .
C39 C38 C43 119.1(7) . .
C39 C38 C37 119.8(8) . .
C43 C38 C37 121.0(8) . .
C40 C39 C38 119.7(8) . .
C40 C39 H39 120.2 . .
C38 C39 H39 120.2 . .
C41 C40 C39 120.1(8) . .
C41 C40 H40 119.9 . .
C39 C40 H40 119.9 . .
C42 C41 C40 120.6(8) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 120.4(9) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C42 C43 C38 120.1(8) . .
C42 C43 H43 119.9 . .
C38 C43 H43 119.9 . .
O12 C44 C46 110.3(10) . .
O12 C44 C45 111.2(9) . .
C46 C44 C45 110.2(10) . .
O12 C44 H44 108.3 . .
C46 C44 H44 108.3 . .
C45 C44 H44 108.3 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O13 C47 C49 111.6(9) . .
O13 C47 C48 109.7(9) . .
C49 C47 C48 111.0(9) . .
O13 C47 H47 108.1 . .
C49 C47 H47 108.1 . .
C48 C47 H47 108.1 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Cl5 C50 Cl4 113.4(8) . .
Cl5 C50 H50A 108.9 . .
Cl4 C50 H50A 108.9 . .
Cl5 C50 H50B 108.9 . .
Cl4 C50 H50B 108.9 . .
H50A C50 H50B 107.7 . .
O10 Cl1 O11 109.6(4) . .
O10 Cl1 O9 112.0(4) . .
O11 Cl1 O9 109.9(4) . .
O10 Cl1 O8 108.5(3) . .
O11 Cl1 O8 109.4(3) . .
O9 Cl1 O8 107.4(3) . .
O16 Cl2 O15 111.8(4) . .
O16 Cl2 O17 111.7(3) . .
O15 Cl2 O17 110.5(4) . .
O16 Cl2 O14 106.8(4) . .
O15 Cl2 O14 108.0(4) . .
O17 Cl2 O14 108.0(3) . .
O21 Cl3 O20 111.4(5) . .
O21 Cl3 O19 110.8(4) . .
O20 Cl3 O19 109.5(4) . .
O21 Cl3 O18 109.0(4) . .
O20 Cl3 O18 106.9(5) . .
O19 Cl3 O18 109.2(5) . .
O1 Cu1 O1 82.3(2) . 2_766
O1 Cu1 N1 168.48(19) . .
O1 Cu1 N1 89.50(19) 2_766 .
O1 Cu1 O2 95.89(19) . .
O1 Cu1 O2 177.50(19) 2_766 .
N1 Cu1 O2 92.54(19) . .
O1 Cu1 O3 96.93(17) . .
O1 Cu1 O3 100.71(17) 2_766 .
N1 Cu1 O3 92.51(18) . .
O2 Cu1 O3 77.76(17) . .
O1 Cu1 Cu1 41.56(13) . 2_766
O1 Cu1 Cu1 40.73(13) 2_766 2_766
N1 Cu1 Cu1 129.74(14) . 2_766
O2 Cu1 Cu1 137.43(14) . 2_766
O3 Cu1 Cu1 101.76(11) . 2_766
O3 Cu2 O4 96.87(19) . .
O3 Cu2 N5 170.6(2) . .
O4 Cu2 N5 92.5(2) . .
O3 Cu2 N4 88.7(2) . .
O4 Cu2 N4 174.0(2) . .
N5 Cu2 N4 82.0(2) . .
O6 Cu3 O2 98.60(19) . .
O6 Cu3 N8 90.7(2) . .
O2 Cu3 N8 164.2(2) . .
O6 Cu3 N7 170.9(2) . .
O2 Cu3 N7 90.51(19) . .
N8 Cu3 N7 80.6(2) . .
O6 Cu3 O12 90.9(2) . .
O2 Cu3 O12 95.4(2) . .
N8 Cu3 O12 97.2(2) . .
N7 Cu3 O12 87.7(2) . .
O7 Cu4 O5 84.0(2) . .
O7 Cu4 O3 172.7(2) . .
O5 Cu4 O3 94.16(19) . .
O7 Cu4 O2 94.44(19) . .
O5 Cu4 O2 177.2(2) . .
O3 Cu4 O2 87.05(18) . .
O7 Cu4 O8 105.56(19) . .
O5 Cu4 O8 96.17(19) . .
O3 Cu4 O8 81.68(18) . .
O2 Cu4 O8 86.51(18) . .
C1 N1 C3 112.1(5) . .
C1 N1 Cu1 123.2(4) . .
C3 N1 Cu1 124.6(4) . .
C1 N2 C2 113.8(6) . .
C3 N3 C2 114.4(5) . .
C1 N4 C18 115.0(5) . .
C1 N4 Cu2 109.8(4) . .
C18 N4 Cu2 105.0(4) . .
C1 N4 H4 101(4) . .
C18 N4 H4 119(4) . .
Cu2 N4 H4 107(4) . .
C23 N5 C19 118.4(6) . .
C23 N5 Cu2 125.5(5) . .
C19 N5 Cu2 116.1(5) . .
C2 N6 C11 121.4(7) . .
C2 N6 C4 122.9(7) . .
C11 N6 C4 115.5(7) . .
C3 N7 C24 115.0(6) . .
C3 N7 Cu3 108.3(4) . .
C24 N7 Cu3 105.8(4) . .
C3 N7 H7A 111(5) . .
C24 N7 H7A 111(5) . .
Cu3 N7 H7A 105(5) . .
C29 N8 C25 118.3(6) . .
C29 N8 Cu3 126.8(5) . .
C25 N8 Cu3 114.9(4) . .
Cu1 O1 Cu1 97.7(2) . 2_766
Cu1 O1 H1 121(5) . .
Cu1 O1 H1 111(5) 2_766 .
Cu3 O2 Cu4 108.7(2) . .
Cu3 O2 Cu1 122.3(2) . .
Cu4 O2 Cu1 100.9(2) . .
Cu3 O2 H2 114(6) . .
Cu4 O2 H2 102(6) . .
Cu1 O2 H2 107(5) . .
Cu2 O3 Cu4 110.7(2) . .
Cu2 O3 Cu1 120.7(2) . .
Cu4 O3 Cu1 94.27(18) . .
Cu2 O3 H3 107(5) . .
Cu4 O3 H3 111(5) . .
Cu1 O3 H3 113(5) . .
C30 O4 Cu2 128.2(5) . .
C30 O5 Cu4 131.5(5) . .
C37 O6 Cu3 131.3(5) . .
C37 O7 Cu4 129.7(5) . .
Cl1 O8 Cu4 129.4(3) . .
C44 O12 Cu3 128.6(5) . .
C44 O12 H12 97(7) . .
Cu3 O12 H12 121(7) . .
C47 O13 H13A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.305(8) .
C1 N1 1.341(8) .
C1 N4 1.430(8) .
C2 N6 1.327(9) .
C2 N3 1.351(9) .
C2 N2 1.366(8) .
C3 N3 1.301(8) .
C3 N1 1.350(8) .
C3 N7 1.410(9) .
C4 N6 1.465(11) .
C4 C5 1.496(13) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.374(12) .
C5 C10 1.398(12) .
C6 C7 1.373(13) .
C6 H6 0.9300 .
C7 C8 1.389(12) .
C7 H7 0.9300 .
C8 C9 1.344(13) .
C8 H8 0.9300 .
C9 C10 1.384(13) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 N6 1.455(11) .
C11 C12 1.508(13) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.357(15) .
C12 C17 1.389(14) .
C13 C14 1.411(14) .
C13 H13 0.9300 .
C14 C15 1.347(15) .
C14 H14 0.9300 .
C15 C16 1.421(16) .
C15 H15 0.9300 .
C16 C17 1.338(13) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 N4 1.472(9) .
C18 C19 1.505(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 N5 1.357(9) .
C19 C20 1.371(10) .
C20 C21 1.372(10) .
C20 H20 0.9300 .
C21 C22 1.377(10) .
C21 H21 0.9300 .
C22 C23 1.369(10) .
C22 H22 0.9300 .
C23 N5 1.351(9) .
C23 H23 0.9300 .
C24 N7 1.487(8) .
C24 C25 1.509(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N8 1.349(9) .
C25 C26 1.374(10) .
C26 C27 1.360(10) .
C26 H26 0.9300 .
C27 C28 1.389(11) .
C27 H27 0.9300 .
C28 C29 1.361(10) .
C28 H28 0.9300 .
C29 N8 1.342(9) .
C29 H29 0.9300 .
C30 O5 1.244(9) .
C30 O4 1.262(9) .
C30 C31 1.509(10) .
C31 C36 1.366(11) .
C31 C32 1.379(11) .
C32 C33 1.411(10) .
C32 H32 0.9300 .
C33 C34 1.369(11) .
C33 H33 0.9300 .
C34 C35 1.361(12) .
C34 H34 0.9300 .
C35 C36 1.390(10) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O7 1.259(9) .
C37 O6 1.262(9) .
C37 C38 1.492(10) .
C38 C39 1.390(12) .
C38 C43 1.394(12) .
C39 C40 1.390(11) .
C39 H39 0.9300 .
C40 C41 1.368(12) .
C40 H40 0.9300 .
C41 C42 1.366(12) .
C41 H41 0.9300 .
C42 C43 1.375(10) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 O12 1.438(10) .
C44 C46 1.502(16) .
C44 C45 1.523(14) .
C44 H44 0.9800 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 O13 1.410(10) .
C47 C49 1.489(14) .
C47 C48 1.495(15) .
C47 H47 0.9800 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C50 Cl5 1.695(14) .
C50 Cl4 1.757(15) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
Cl1 O10 1.411(6) .
Cl1 O11 1.411(6) .
Cl1 O9 1.416(6) .
Cl1 O8 1.469(5) .
Cl2 O16 1.415(5) .
Cl2 O15 1.416(6) .
Cl2 O17 1.437(5) .
Cl2 O14 1.439(6) .
Cl3 O21 1.417(7) .
Cl3 O20 1.419(7) .
Cl3 O19 1.422(6) .
Cl3 O18 1.458(7) .
Cu1 O1 1.918(4) .
Cu1 O1 1.950(4) 2_766
Cu1 N1 2.013(5) .
Cu1 O2 2.017(4) .
Cu1 O3 2.284(4) .
Cu1 Cu1 2.9127(14) 2_766
Cu2 O3 1.904(5) .
Cu2 O4 1.947(4) .
Cu2 N5 1.963(6) .
Cu2 N4 2.128(5) .
Cu3 O6 1.924(4) .
Cu3 O2 1.955(4) .
Cu3 N8 1.987(6) .
Cu3 N7 2.083(5) .
Cu3 O12 2.272(6) .
Cu4 O7 1.909(5) .
Cu4 O5 1.915(5) .
Cu4 O3 1.930(4) .
Cu4 O2 2.000(5) .
Cu4 O8 2.430(5) .
N4 H4 0.93(7) .
N7 H7A 0.847(10) .
O1 Cu1 1.950(4) 2_766
O1 H1 0.846(10) .
O2 H2 0.79(7) .
O3 H3 0.845(10) .
O12 H12 0.79(9) .
O13 H13A 0.8200 .
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
N6 C4 C5 C6 58.3(13)
N6 C4 C5 C10 -118.5(10)
C10 C5 C6 C7 -4.5(16)
C4 C5 C6 C7 178.5(10)
C5 C6 C7 C8 -0.7(17)
C6 C7 C8 C9 5.3(16)
C7 C8 C9 C10 -4.4(16)
C8 C9 C10 C5 -1.0(17)
C6 C5 C10 C9 5.3(16)
C4 C5 C10 C9 -177.6(10)
N6 C11 C12 C13 54.9(14)
N6 C11 C12 C17 -133.3(10)
C17 C12 C13 C14 7.9(18)
C11 C12 C13 C14 179.3(10)
C12 C13 C14 C15 -2.8(17)
C13 C14 C15 C16 -7.6(18)
C14 C15 C16 C17 12.5(18)
C15 C16 C17 C12 -6.8(17)
C13 C12 C17 C16 -2.7(19)
C11 C12 C17 C16 -174.4(11)
N4 C18 C19 N5 -28.0(9)
N4 C18 C19 C20 154.8(7)
N5 C19 C20 C21 -0.6(11)
C18 C19 C20 C21 176.5(7)
C19 C20 C21 C22 -0.3(11)
C20 C21 C22 C23 0.8(11)
C21 C22 C23 N5 -0.4(11)
N7 C24 C25 N8 25.4(9)
N7 C24 C25 C26 -153.7(7)
N8 C25 C26 C27 -1.2(12)
C24 C25 C26 C27 177.8(8)
C25 C26 C27 C28 -0.4(13)
C26 C27 C28 C29 1.7(13)
C27 C28 C29 N8 -1.5(13)
O5 C30 C31 C36 -10.4(10)
O4 C30 C31 C36 169.1(7)
O5 C30 C31 C32 171.4(7)
O4 C30 C31 C32 -9.1(11)
C36 C31 C32 C33 -0.9(12)
C30 C31 C32 C33 177.3(7)
C31 C32 C33 C34 -1.8(12)
C32 C33 C34 C35 3.4(12)
C33 C34 C35 C36 -2.3(12)
C32 C31 C36 C35 2.0(12)
C30 C31 C36 C35 -176.2(7)
C34 C35 C36 C31 -0.4(12)
O7 C37 C38 C39 -12.9(12)
O6 C37 C38 C39 166.0(8)
O7 C37 C38 C43 168.3(8)
O6 C37 C38 C43 -12.8(12)
C43 C38 C39 C40 1.8(14)
C37 C38 C39 C40 -177.1(8)
C38 C39 C40 C41 -1.4(14)
C39 C40 C41 C42 0.4(14)
C40 C41 C42 C43 0.2(14)
C41 C42 C43 C38 0.1(14)
C39 C38 C43 C42 -1.1(14)
C37 C38 C43 C42 177.7(8)
N2 C1 N1 C3 3.4(9)
N4 C1 N1 C3 -177.4(5)
N2 C1 N1 Cu1 -177.5(5)
N4 C1 N1 Cu1 1.7(7)
N3 C3 N1 C1 -2.7(8)
N7 C3 N1 C1 175.5(5)
N3 C3 N1 Cu1 178.2(5)
N7 C3 N1 Cu1 -3.6(7)
N1 C1 N2 C2 0.7(9)
N4 C1 N2 C2 -178.5(5)
N6 C2 N2 C1 172.0(6)
N3 C2 N2 C1 -6.1(8)
N1 C3 N3 C2 -1.9(9)
N7 C3 N3 C2 179.9(5)
N6 C2 N3 C3 -171.5(6)
N2 C2 N3 C3 6.7(9)
N2 C1 N4 C18 15.2(8)
N1 C1 N4 C18 -164.1(5)
N2 C1 N4 Cu2 -102.9(5)
N1 C1 N4 Cu2 77.8(6)
C19 C18 N4 C1 -86.1(7)
C19 C18 N4 Cu2 34.7(6)
C22 C23 N5 C19 -0.4(10)
C22 C23 N5 Cu2 178.7(5)
C20 C19 N5 C23 0.9(10)
C18 C19 N5 C23 -176.3(6)
C20 C19 N5 Cu2 -178.3(5)
C18 C19 N5 Cu2 4.5(8)
N3 C2 N6 C11 5.4(10)
N2 C2 N6 C11 -172.8(7)
N3 C2 N6 C4 178.7(6)
N2 C2 N6 C4 0.4(10)
C12 C11 N6 C2 -110.6(9)
C12 C11 N6 C4 75.7(11)
C5 C4 N6 C2 -97.2(9)
C5 C4 N6 C11 76.5(10)
N3 C3 N7 C24 -11.6(8)
N1 C3 N7 C24 170.0(5)
N3 C3 N7 Cu3 106.4(5)
N1 C3 N7 Cu3 -72.0(5)
C25 C24 N7 C3 80.3(7)
C25 C24 N7 Cu3 -39.1(7)
C28 C29 N8 C25 0.0(12)
C28 C29 N8 Cu3 179.1(6)
C26 C25 N8 C29 1.4(11)
C24 C25 N8 C29 -177.7(7)
C26 C25 N8 Cu3 -177.9(6)
C24 C25 N8 Cu3 3.1(8)
O5 C30 O4 Cu2 2.5(11)
C31 C30 O4 Cu2 -176.9(4)
O4 C30 O5 Cu4 3.3(12)
C31 C30 O5 Cu4 -177.2(5)
O7 C37 O6 Cu3 -5.7(13)
C38 C37 O6 Cu3 175.5(5)
O6 C37 O7 Cu4 -13.2(12)
C38 C37 O7 Cu4 165.6(5)
O10 Cl1 O8 Cu4 30.1(5)
O11 Cl1 O8 Cu4 -89.4(5)
O9 Cl1 O8 Cu4 151.4(5)
C46 C44 O12 Cu3 95.8(10)
C45 C44 O12 Cu3 -141.6(8)
