#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104445.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_7104445
loop_
_publ_author_name
'Yao, Bo'
'Wang, De-Xian'
'Huang, Zhi-Tang'
'Wang, Mei-Xiang'
_publ_section_title
;
 Room-temperature aerobic formation of a stable aryl-Cu(III) complex
 and its reactions with nucleophiles: highly efficient and diverse
 arene C-H functionalizations of azacalix[1]arene[3]pyridine.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2899
_journal_page_last               2901
_journal_paper_doi               10.1039/b902946j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'C25 H24 Cl2 Cu N7 O8, C25 H24 Cl Cu N7 O4, 2(C2 H3 N), Cl O4 '
_chemical_formula_sum            'C54 H54 Cl4 Cu2 N16 O16'
_chemical_formula_weight         1452.01
_chemical_name_common
'Cu(iii) complex of azacalix(1)arene(3)pyridine'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.197(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6783(12)
_cell_length_b                   46.814(7)
_cell_length_c                   14.193(2)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      1.9
_cell_volume                     5742.7(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear(Rigaku/MSC Inc.,2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39693
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.8077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         13027
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0389
_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)+(0.0533P)²+4.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                11102
_reflns_number_total             13027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902946j.txt
_cod_data_source_block           yb
_cod_database_code               7104445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.93130(3) 0.041690(5) 0.763472(17) 0.01283(7) Uani 1 1 d . . .
Cu2 Cu 0.88185(3) 0.213514(6) 0.728881(18) 0.01623(7) Uani 1 1 d . . .
Cl1 Cl 0.64957(7) -0.025836(14) 0.71899(4) 0.02674(13) Uani 1 1 d . . .
O1 O 0.5338(2) -0.03379(5) 0.78035(14) 0.0390(5) Uani 1 1 d . . .
O2 O 0.7590(2) -0.00695(4) 0.77085(14) 0.0377(5) Uani 1 1 d . . .
O3 O 0.5789(2) -0.01103(5) 0.63742(13) 0.0385(5) Uani 1 1 d . . .
O4 O 0.7296(3) -0.05085(5) 0.68999(16) 0.0453(5) Uani 1 1 d . . .
Cl2 Cl 0.88915(7) 0.128967(12) 0.24506(4) 0.02409(13) Uani 1 1 d . . .
O5 O 0.7654(3) 0.13448(5) 0.17315(14) 0.0454(5) Uani 1 1 d . . .
O6 O 0.8284(3) 0.11379(5) 0.32083(15) 0.0526(6) Uani 1 1 d . . .
O7 O 1.0039(3) 0.11203(6) 0.20651(18) 0.0590(7) Uani 1 1 d . . .
O8 O 0.9534(3) 0.15556(4) 0.28049(14) 0.0419(5) Uani 1 1 d . . .
Cl3 Cl 1.06806(17) 0.11631(2) 0.75513(8) 0.0217(2) Uani 0.712(3) 1 d PDU A 1
O9 O 0.9917(5) 0.12424(9) 0.8366(2) 0.0520(10) Uani 0.712(3) 1 d PDU A 1
O10 O 1.1088(8) 0.08633(7) 0.7608(4) 0.0266(7) Uani 0.712(3) 1 d PDU A 1
O11 O 0.9621(6) 0.12098(10) 0.6737(3) 0.0579(12) Uani 0.712(3) 1 d PDU A 1
O12 O 1.2013(4) 0.13326(8) 0.7491(4) 0.0714(13) Uani 0.712(3) 1 d PDU A 1
Cl3' Cl 1.1224(7) 0.11151(11) 0.7641(5) 0.0217(2) Uani 0.173(3) 1 d PDU B 2
O9' O 0.9836(16) 0.1206(4) 0.8051(11) 0.0520(10) Uani 0.173(3) 1 d PDU B 2
O10' O 1.115(3) 0.0808(2) 0.7493(15) 0.0266(7) Uani 0.173(3) 1 d PDU B 2
O11' O 1.1324(19) 0.1255(3) 0.6753(8) 0.060(4) Uani 0.173(3) 1 d PDU B 2
O12' O 1.2559(11) 0.1176(3) 0.8283(7) 0.028(3) Uani 0.173(3) 1 d PDU B 2
Cl3" Cl 1.1450(7) 0.11016(11) 0.7333(5) 0.0217(2) Uani 0.115(2) 1 d PDU C 3
O9" O 1.213(2) 0.1277(4) 0.8075(11) 0.028(3) Uani 0.115(2) 1 d PDU C 3
O10" O 1.122(4) 0.0815(3) 0.764(2) 0.0266(7) Uani 0.115(2) 1 d PDU C 3
O11" O 1.2430(16) 0.1100(3) 0.6576(8) 0.030(4) Uani 0.115(2) 1 d PDU C 3
O12" O 0.9978(19) 0.1222(7) 0.6968(17) 0.069(12) Uani 0.115(2) 1 d PDU C 3
Cl4 Cl 0.61978(10) 0.246139(16) 0.53213(5) 0.04179(18) Uani 1 1 d D . .
O13 O 0.5176(9) 0.26874(14) 0.5537(6) 0.0503(19) Uani 0.649(7) 1 d PDU D 1
O14 O 0.6507(6) 0.23006(7) 0.6205(2) 0.0504(14) Uani 0.649(7) 1 d PDU D 1
O15 O 0.5490(10) 0.22890(15) 0.4627(4) 0.120(3) Uani 0.649(7) 1 d PDU D 1
O16 O 0.7621(6) 0.25836(15) 0.5127(5) 0.126(3) Uani 0.649(7) 1 d PDU D 1
O13' O 0.5555(16) 0.2719(2) 0.5603(12) 0.053(4) Uani 0.351(7) 1 d PDU D 2
O14' O 0.7557(8) 0.23756(14) 0.5859(4) 0.042(2) Uani 0.351(7) 1 d PDU D 2
O15' O 0.5075(11) 0.2247(2) 0.5084(10) 0.101(4) Uani 0.351(7) 1 d PDU D 2
O16' O 0.6795(12) 0.2520(2) 0.4378(5) 0.087(3) Uani 0.351(7) 1 d PDU D 2
C1 C 0.8161(2) 0.05941(4) 0.85704(13) 0.0156(4) Uani 0.25 1 d P E 1
N1 N 0.7884(2) 0.05607(4) 0.66395(12) 0.0140(4) Uani 0.75 1 d P E 1
N2 N 1.0467(2) 0.02370(4) 0.67052(12) 0.0141(4) Uani 0.75 1 d P E 1
N3 N 1.0716(2) 0.02638(4) 0.86321(12) 0.0151(4) Uani 0.75 1 d P E 1
N' N 0.8161(2) 0.05941(4) 0.85704(13) 0.0156(4) Uani 0.75 1 d P E 2
C1A C 0.7884(2) 0.05607(4) 0.66395(12) 0.0140(4) Uani 0.25 1 d P E 2
C1B C 1.0467(2) 0.02370(4) 0.67052(12) 0.0141(4) Uani 0.25 1 d P E 2
C1C C 1.0716(2) 0.02638(4) 0.86321(12) 0.0151(4) Uani 0.25 1 d P E 2
N4 N 1.0494(2) 0.06921(4) 0.95197(13) 0.0192(4) Uani 1 1 d . E .
N5 N 0.5858(2) 0.04804(4) 0.76171(13) 0.0194(4) Uani 1 1 d . E .
N6 N 0.9968(2) 0.06377(4) 0.56952(13) 0.0189(4) Uani 1 1 d . E .
N7 N 1.0915(2) -0.01610(4) 0.77326(13) 0.0191(4) Uani 1 1 d . E .
C2 C 0.8909(3) 0.07256(5) 0.93438(14) 0.0155(4) Uani 1 1 d . . .
C3 C 0.8082(3) 0.08787(5) 0.99734(15) 0.0209(5) Uani 1 1 d . E .
H3 H 0.8609 0.0979 1.0488 0.025 Uiso 1 1 calc R . .
C4 C 0.6488(3) 0.08825(5) 0.98400(16) 0.0244(5) Uani 1 1 d . . .
H4 H 0.5913 0.0983 1.0272 0.029 Uiso 1 1 calc R E .
C5 C 0.5718(3) 0.07405(5) 0.90777(16) 0.0221(5) Uani 1 1 d . E .
H5 H 0.4620 0.0736 0.8999 0.026 Uiso 1 1 calc R . .
C6 C 0.6584(3) 0.06043(5) 0.84301(15) 0.0171(4) Uani 1 1 d . . .
C7 C 0.6341(3) 0.05595(5) 0.67422(15) 0.0172(4) Uani 1 1 d . . .
C8 C 0.5269(3) 0.06421(5) 0.60064(17) 0.0245(5) Uani 1 1 d . E .
H8 H 0.4190 0.0626 0.6065 0.029 Uiso 1 1 calc R . .
C9 C 0.5805(3) 0.07480(6) 0.51868(17) 0.0267(5) Uani 1 1 d . . .
H9 H 0.5086 0.0808 0.4682 0.032 Uiso 1 1 calc R E .
C10 C 0.7361(3) 0.07671(5) 0.50927(16) 0.0222(5) Uani 1 1 d . E .
H10 H 0.7727 0.0851 0.4546 0.027 Uiso 1 1 calc R . .
C11 C 0.8395(3) 0.06599(4) 0.58187(15) 0.0168(4) Uani 1 1 d . . .
C12 C 1.0713(3) 0.03787(5) 0.58896(14) 0.0155(4) Uani 1 1 d . . .
C13 C 1.1664(3) 0.02613(5) 0.52470(15) 0.0187(4) Uani 1 1 d . E .
H13 H 1.1890 0.0365 0.4702 0.022 Uiso 1 1 calc R . .
C14 C 1.2268(3) -0.00079(5) 0.54156(16) 0.0213(5) Uani 1 1 d . . .
H14 H 1.2906 -0.0091 0.4979 0.026 Uiso 1 1 calc R E .
C15 C 1.1955(3) -0.01584(5) 0.62122(16) 0.0201(5) Uani 1 1 d . E .
H15 H 1.2329 -0.0348 0.6311 0.024 Uiso 1 1 calc R . .
C16 C 1.1083(3) -0.00283(5) 0.68680(15) 0.0152(4) Uani 1 1 d . . .
C17 C 1.1284(3) -0.00068(5) 0.85581(15) 0.0161(4) Uani 1 1 d . . .
C18 C 1.2293(3) -0.01238(5) 0.92800(17) 0.0230(5) Uani 1 1 d . E .
H18 H 1.2648 -0.0315 0.9241 0.028 Uiso 1 1 calc R . .
C19 C 1.2764(3) 0.00452(6) 1.00533(17) 0.0268(5) Uani 1 1 d . . .
H19 H 1.3470 -0.0029 1.0542 0.032 Uiso 1 1 calc R E .
C20 C 1.2222(3) 0.03198(5) 1.01228(16) 0.0236(5) Uani 1 1 d . E .
H20 H 1.2571 0.0436 1.0648 0.028 Uiso 1 1 calc R . .
C21 C 1.1158(3) 0.04262(5) 0.94170(14) 0.0160(4) Uani 1 1 d . . .
C22 C 1.1340(3) 0.08984(6) 1.01480(18) 0.0266(5) Uani 1 1 d . . .
H22A H 1.1223 0.0848 1.0808 0.040 Uiso 1 1 calc R E .
H22B H 1.0923 0.1090 1.0018 0.040 Uiso 1 1 calc R . .
H22C H 1.2439 0.0895 1.0039 0.040 Uiso 1 1 calc R . .
C23 C 0.4241(3) 0.03901(6) 0.76450(18) 0.0273(5) Uani 1 1 d . . .
H23A H 0.4120 0.0294 0.8248 0.041 Uiso 1 1 calc R E .
H23B H 0.3961 0.0258 0.7122 0.041 Uiso 1 1 calc R . .
H23C H 0.3564 0.0558 0.7583 0.041 Uiso 1 1 calc R . .
C24 C 1.0600(3) 0.08296(6) 0.50083(18) 0.0286(6) Uani 1 1 d . . .
H24A H 1.1726 0.0842 0.5141 0.043 Uiso 1 1 calc R E .
H24B H 1.0147 0.1020 0.5058 0.043 Uiso 1 1 calc R . .
H24C H 1.0348 0.0755 0.4368 0.043 Uiso 1 1 calc R . .
C25 C 1.1059(3) -0.04731(5) 0.77767(18) 0.0293(6) Uani 1 1 d . . .
H25A H 1.2153 -0.0526 0.7793 0.044 Uiso 1 1 calc R E .
H25B H 1.0489 -0.0558 0.7218 0.044 Uiso 1 1 calc R . .
H25C H 1.0630 -0.0544 0.8349 0.044 Uiso 1 1 calc R . .
C26 C 0.9993(2) 0.19469(4) 0.64043(15) 0.0227(4) Uani 0.25 1 d P F 1
N8 N 0.7607(2) 0.17967(4) 0.73190(14) 0.0206(4) Uani 0.75 1 d P F 1
N9 N 0.7743(2) 0.23121(5) 0.82422(14) 0.0209(4) Uani 0.75 1 d P F 1
N10 N 1.0113(2) 0.24641(5) 0.73186(15) 0.0232(4) Uani 0.75 1 d P F 1
N" N 0.9993(2) 0.19469(4) 0.64043(15) 0.0227(4) Uani 0.75 1 d P F 2
C26A C 0.7607(2) 0.17967(4) 0.73190(14) 0.0206(4) Uani 0.25 1 d P F 2
C26B C 0.7743(2) 0.23121(5) 0.82422(14) 0.0209(4) Uani 0.25 1 d P F 2
C26C C 1.0113(2) 0.24641(5) 0.73186(15) 0.0232(4) Uani 0.25 1 d P F 2
N12 N 0.7714(3) 0.17383(5) 0.56795(14) 0.0288(5) Uani 1 1 d . F .
N13 N 0.7750(3) 0.18597(5) 0.89737(16) 0.0385(6) Uani 1 1 d . F .
N14 N 0.7967(3) 0.27636(5) 0.75064(15) 0.0302(5) Uani 1 1 d . F .
C27 C 1.1559(3) 0.19730(6) 0.6500(2) 0.0330(6) Uani 1 1 d D . .
C28 C 1.2453(4) 0.18403(7) 0.5876(2) 0.0449(8) Uani 1 1 d . F .
H28 H 1.3549 0.1855 0.5956 0.054 Uiso 1 1 calc R . .
C29 C 1.1738(4) 0.16862(7) 0.5137(2) 0.0443(8) Uani 1 1 d . . .
H29 H 1.2344 0.1596 0.4699 0.053 Uiso 1 1 calc R F .
C30 C 1.0159(4) 0.16620(6) 0.50244(18) 0.0346(7) Uani 1 1 d . F .
H30 H 0.9663 0.1563 0.4498 0.041 Uiso 1 1 calc R . .
C31 C 0.9294(3) 0.17857(5) 0.56957(16) 0.0249(5) Uani 1 1 d . . .
C32 C 0.7101(3) 0.16586(5) 0.65082(17) 0.0234(5) Uani 1 1 d . . .
C33 C 0.6045(3) 0.14343(6) 0.6528(2) 0.0332(6) Uani 1 1 d . F .
H33 H 0.5614 0.1348 0.5958 0.040 Uiso 1 1 calc R . .
C34 C 0.5643(3) 0.13408(6) 0.7390(2) 0.0380(7) Uani 1 1 d . . .
H34 H 0.4941 0.1186 0.7415 0.046 Uiso 1 1 calc R F .
C35 C 0.6236(3) 0.14676(6) 0.8217(2) 0.0343(6) Uani 1 1 d . F .
H35 H 0.5990 0.1396 0.8812 0.041 Uiso 1 1 calc R . .
C36 C 0.7198(3) 0.17010(5) 0.81692(18) 0.0262(5) Uani 1 1 d . . .
C37 C 0.7304(3) 0.21482(6) 0.89642(17) 0.0291(6) Uani 1 1 d . . .
C38 C 0.6394(4) 0.22627(8) 0.9623(2) 0.0425(8) Uani 1 1 d . F .
H38 H 0.6127 0.2152 1.0145 0.051 Uiso 1 1 calc R . .
C39 C 0.5884(4) 0.25400(8) 0.9504(2) 0.0480(9) Uani 1 1 d . . .
H39 H 0.5218 0.2618 0.9934 0.058 Uiso 1 1 calc R F .
C40 C 0.6317(3) 0.27057(7) 0.8782(2) 0.0386(7) Uani 1 1 d . F .
H40 H 0.5934 0.2895 0.8698 0.046 Uiso 1 1 calc R . .
C41 C 0.7330(3) 0.25934(6) 0.81670(17) 0.0259(5) Uani 1 1 d . . .
C42 C 0.9513(3) 0.27312(5) 0.73520(16) 0.0259(5) Uani 1 1 d . . .
C43 C 1.0484(4) 0.29679(6) 0.72728(19) 0.0387(7) Uani 1 1 d . F .
H43 H 1.0071 0.3156 0.7255 0.046 Uiso 1 1 calc R . .
C44 C 1.2035(4) 0.29248(8) 0.7221(2) 0.0453(8) Uani 1 1 d . . .
H44 H 1.2700 0.3085 0.7183 0.054 Uiso 1 1 calc R F .
C45 C 1.2641(4) 0.26540(8) 0.7223(2) 0.0444(8) Uani 1 1 d . F .
H45 H 1.3720 0.2625 0.7193 0.053 Uiso 1 1 calc R . .
C46 C 1.1657(3) 0.24238(6) 0.7271(2) 0.0332(6) Uani 1 1 d D . .
N11 N 1.2150(12) 0.21383(19) 0.7271(10) 0.0546(10) Uani 0.569(16) 1 d PD F 1
C47 C 1.3715(8) 0.20638(18) 0.7764(8) 0.047(2) Uani 0.569(16) 1 d PD F 1
H47A H 1.3791 0.1856 0.7849 0.070 Uiso 0.569(16) 1 calc PR F 1
H47B H 1.3840 0.2158 0.8383 0.070 Uiso 0.569(16) 1 calc PR F 1
H47C H 1.4530 0.2129 0.7379 0.070 Uiso 0.569(16) 1 calc PR F 1
N11' N 1.2220(15) 0.2145(2) 0.7230(13) 0.0546(10) Uani 0.431(16) 1 d PD F 2
C47' C 1.3957(9) 0.2128(3) 0.7308(9) 0.052(3) Uani 0.431(16) 1 d PD F 2
H47D H 1.4281 0.1930 0.7439 0.078 Uiso 0.431(16) 1 calc PR F 2
H47E H 1.4385 0.2251 0.7825 0.078 Uiso 0.431(16) 1 calc PR F 2
H47F H 1.4337 0.2191 0.6713 0.078 Uiso 0.431(16) 1 calc PR F 2
C48 C 0.6881(4) 0.16517(8) 0.4771(2) 0.0473(8) Uani 1 1 d . . .
H48A H 0.7290 0.1758 0.4254 0.071 Uiso 1 1 calc R F .
H48B H 0.5777 0.1693 0.4783 0.071 Uiso 1 1 calc R . .
H48C H 0.7024 0.1446 0.4675 0.071 Uiso 1 1 calc R . .
C49 C 0.7796(6) 0.17095(9) 0.9891(2) 0.0692(13) Uani 1 1 d . . .
H49A H 0.8370 0.1825 1.0381 0.104 Uiso 1 1 calc R F .
H49B H 0.8311 0.1525 0.9842 0.104 Uiso 1 1 calc R . .
H49C H 0.6738 0.1679 1.0060 0.104 Uiso 1 1 calc R . .
C51 C 0.4002(3) 0.11954(6) 0.3138(2) 0.0362(6) Uani 1 1 d . . .
C50 C 0.7245(4) 0.30426(6) 0.7279(2) 0.0503(9) Uani 1 1 d . . .
H50A H 0.6117 0.3022 0.7217 0.075 Uiso 1 1 calc R F .
H50B H 0.7587 0.3113 0.6683 0.075 Uiso 1 1 calc R . .
H50C H 0.7551 0.3178 0.7788 0.075 Uiso 1 1 calc R . .
C52 C 0.4137(4) 0.10919(8) 0.2198(2) 0.0510(9) Uani 1 1 d . . .
H52A H 0.5092 0.1166 0.1969 0.077 Uiso 1 1 calc R . .
H52B H 0.3247 0.1157 0.1779 0.077 Uiso 1 1 calc R . .
H52C H 0.4166 0.0883 0.2205 0.077 Uiso 1 1 calc R . .
C53 C 0.2928(4) 0.16239(7) 0.9821(2) 0.0410(7) Uani 1 1 d . . .
C54 C 0.1450(11) 0.17485(19) 0.9496(7) 0.053(3) Uani 0.569(16) 1 d P F 1
H54A H 0.0810 0.1605 0.9142 0.079 Uiso 0.569(16) 1 calc PR F 1
H54B H 0.1613 0.1912 0.9084 0.079 Uiso 0.569(16) 1 calc PR F 1
H54C H 0.0926 0.1813 1.0041 0.079 Uiso 0.569(16) 1 calc PR F 1
C54' C 0.2100(15) 0.1821(2) 0.9115(10) 0.053(3) Uani 0.431(16) 1 d P F 2
H54D H 0.2533 0.2014 0.9195 0.079 Uiso 0.431(16) 1 calc PR F 2
H54E H 0.0997 0.1825 0.9212 0.079 Uiso 0.431(16) 1 calc PR F 2
H54F H 0.2229 0.1753 0.8474 0.079 Uiso 0.431(16) 1 calc PR F 2
N17 N 0.3908(4) 0.12735(7) 0.3884(2) 0.0640(9) Uani 1 1 d . . .
N18 N 0.3895(4) 0.14996(9) 1.0197(2) 0.0724(10) Uani 1 1 d . F .
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
_geom_angle_publ_flag
N1 Cu1 N3 178.53(8) . . ?
N1 Cu1 N2 89.45(8) . . ?
N3 Cu1 N2 90.44(8) . . ?
N1 Cu1 C1 90.89(8) . . ?
N3 Cu1 C1 89.22(8) . . ?
N2 Cu1 C1 179.55(8) . . ?
N9 Cu2 C26 175.93(9) . . ?
N9 Cu2 N8 92.22(9) . . ?
C26 Cu2 N8 87.67(9) . . ?
N9 Cu2 N10 87.63(9) . . ?
C26 Cu2 N10 92.23(9) . . ?
N8 Cu2 N10 176.53(9) . . ?
O1 Cl1 O4 110.12(13) . . ?
O1 Cl1 O3 110.01(13) . . ?
O4 Cl1 O3 110.08(13) . . ?
O1 Cl1 O2 108.21(13) . . ?
O4 Cl1 O2 109.30(14) . . ?
O3 Cl1 O2 109.09(13) . . ?
O7 Cl2 O6 109.37(16) . . ?
O7 Cl2 O5 109.38(15) . . ?
O6 Cl2 O5 108.71(14) . . ?
O7 Cl2 O8 110.79(15) . . ?
O6 Cl2 O8 109.00(14) . . ?
O5 Cl2 O8 109.55(13) . . ?
O12 Cl3 O11 109.6(3) . . ?
O12 Cl3 O9 110.2(3) . . ?
O11 Cl3 O9 107.6(3) . . ?
O12 Cl3 O10 110.6(3) . . ?
O11 Cl3 O10 109.3(3) . . ?
O9 Cl3 O10 109.5(3) . . ?
O11' Cl3' O12' 111.0(7) . . ?
O11' Cl3' O9' 109.8(8) . . ?
O12' Cl3' O9' 109.8(8) . . ?
O11' Cl3' O10' 109.2(9) . . ?
O12' Cl3' O10' 108.0(9) . . ?
O9' Cl3' O10' 109.0(9) . . ?
O9" Cl3" O11" 109.1(8) . . ?
O9" Cl3" O10" 111.7(10) . . ?
O11" Cl3" O10" 109.6(10) . . ?
O9" Cl3" O12" 109.5(10) . . ?
O11" Cl3" O12" 107.4(10) . . ?
O10" Cl3" O12" 109.4(10) . . ?
O15 Cl4 O13' 123.1(7) . . ?
O15 Cl4 O14' 121.3(4) . . ?
O13' Cl4 O14' 115.3(7) . . ?
O15 Cl4 O16 116.1(5) . . ?
O13' Cl4 O16 94.9(7) . . ?
O14' Cl4 O16 61.0(4) . . ?
O15 Cl4 O15' 33.0(5) . . ?
O13' Cl4 O15' 113.2(7) . . ?
O14' Cl4 O15' 116.8(6) . . ?
O16 Cl4 O15' 146.7(6) . . ?
O15 Cl4 O13 110.0(4) . . ?
O13' Cl4 O13 14.7(9) . . ?
O14' Cl4 O13 127.0(4) . . ?
O16 Cl4 O13 108.2(4) . . ?
O15' Cl4 O13 98.6(7) . . ?
O15 Cl4 O14 110.3(3) . . ?
O13' Cl4 O14 104.1(8) . . ?
O14' Cl4 O14 46.3(3) . . ?
O16 Cl4 O14 106.2(3) . . ?
O15' Cl4 O14 84.7(6) . . ?
O13 Cl4 O14 105.4(4) . . ?
O15 Cl4 O16' 68.6(5) . . ?
O13' Cl4 O16' 106.1(8) . . ?
O14' Cl4 O16' 101.3(5) . . ?
O16 Cl4 O16' 51.3(4) . . ?
O15' Cl4 O16' 101.6(6) . . ?
O13 Cl4 O16' 109.0(6) . . ?
O14 Cl4 O16' 143.5(4) . . ?
C6 C1 C2 119.77(18) . . ?
C6 C1 Cu1 119.43(15) . . ?
C2 C1 Cu1 120.66(15) . . ?
C7 N1 C11 119.45(19) . . ?
C7 N1 Cu1 119.83(15) . . ?
C11 N1 Cu1 120.71(15) . . ?
C16 N2 C12 119.74(18) . . ?
C16 N2 Cu1 120.24(14) . . ?
C12 N2 Cu1 119.99(15) . . ?
C17 N3 C21 119.93(19) . . ?
C17 N3 Cu1 119.88(15) . . ?
C21 N3 Cu1 120.19(15) . . ?
C21 N4 C2 119.90(19) . . ?
C21 N4 C22 117.8(2) . . ?
C2 N4 C22 118.02(19) . . ?
C6 N5 C7 118.51(18) . . ?
C6 N5 C23 117.37(19) . . ?
C7 N5 C23 117.71(19) . . ?
C12 N6 C11 118.88(18) . . ?
C12 N6 C24 118.06(19) . . ?
C11 N6 C24 117.79(19) . . ?
C17 N7 C16 118.46(18) . . ?
C17 N7 C25 118.00(19) . . ?
C16 N7 C25 117.75(19) . . ?
C1 C2 N4 118.97(19) . . ?
C1 C2 C3 120.7(2) . . ?
N4 C2 C3 120.2(2) . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 N5 118.62(19) . . ?
C1 C6 C5 120.8(2) . . ?
N5 C6 C5 120.5(2) . . ?
N1 C7 C8 121.1(2) . . ?
N1 C7 N5 118.33(19) . . ?
C8 C7 N5 120.5(2) . . ?
C9 C8 C7 118.6(2) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.5(2) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
N1 C11 N6 118.59(19) . . ?
N1 C11 C10 121.0(2) . . ?
N6 C11 C10 120.3(2) . . ?
N2 C12 N6 119.04(19) . . ?
N2 C12 C13 120.6(2) . . ?
N6 C12 C13 120.36(19) . . ?
C14 C13 C12 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.9(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 120.9(2) . . ?
N2 C16 N7 118.94(19) . . ?
C15 C16 N7 120.0(2) . . ?
N3 C17 N7 119.31(19) . . ?
N3 C17 C18 120.9(2) . . ?
N7 C17 C18 119.7(2) . . ?
C19 C18 C17 118.5(2) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.4(2) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
N3 C21 N4 119.63(19) . . ?
N3 C21 C20 120.3(2) . . ?
N4 C21 C20 120.1(2) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N7 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 120.0(2) . . ?
C31 C26 Cu2 121.08(17) . . ?
C27 C26 Cu2 118.90(18) . . ?
C32 N8 C36 120.2(2) . . ?
C32 N8 Cu2 120.93(17) . . ?
C36 N8 Cu2 118.79(17) . . ?
C37 N9 C41 120.8(2) . . ?
C37 N9 Cu2 118.61(18) . . ?
C41 N9 Cu2 120.41(17) . . ?
C42 N10 C46 120.8(2) . . ?
C42 N10 Cu2 121.21(18) . . ?
C46 N10 Cu2 117.93(18) . . ?
C32 N12 C31 119.0(2) . . ?
C32 N12 C48 118.1(2) . . ?
C31 N12 C48 117.6(2) . . ?
C37 N13 C36 115.2(2) . . ?
C37 N13 C49 116.8(3) . . ?
C36 N13 C49 116.3(3) . . ?
C41 N14 C42 119.7(2) . . ?
C41 N14 C50 118.1(2) . . ?
C42 N14 C50 117.5(3) . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 N11' 117.8(7) . . ?
C28 C27 N11' 121.4(7) . . ?
C26 C27 N11 114.8(6) . . ?
C28 C27 N11 124.4(6) . . ?
N11' C27 N11 3.8(16) . . ?
C29 C28 C27 119.1(3) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 118.8(3) . . ?
C29 C30 H30 120.6 . . ?
C31 C30 H30 120.6 . . ?
C26 C31 N12 118.5(2) . . ?
C26 C31 C30 120.4(3) . . ?
N12 C31 C30 121.0(2) . . ?
N8 C32 N12 118.1(2) . . ?
N8 C32 C33 120.2(2) . . ?
N12 C32 C33 121.6(2) . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 121.2(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 118.8(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
N8 C36 C35 120.7(2) . . ?
N8 C36 N13 116.6(2) . . ?
C35 C36 N13 122.7(2) . . ?
N9 C37 C38 120.4(3) . . ?
N9 C37 N13 116.9(2) . . ?
C38 C37 N13 122.6(3) . . ?
C39 C38 C37 118.6(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.1(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
N9 C41 N14 119.4(2) . . ?
N9 C41 C40 119.3(3) . . ?
N14 C41 C40 121.3(3) . . ?
N10 C42 N14 119.1(2) . . ?
N10 C42 C43 119.3(3) . . ?
N14 C42 C43 121.5(3) . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
N10 C46 C45 120.7(3) . . ?
N10 C46 N11' 118.8(7) . . ?
C45 C46 N11' 120.4(8) . . ?
N10 C46 N11 115.7(6) . . ?
C45 C46 N11 123.6(6) . . ?
N11' C46 N11 3.8(16) . . ?
C27 N11 C46 115.9(7) . . ?
C27 N11 C47 119.0(6) . . ?
C46 N11 C47 118.8(6) . . ?
C27 N11' C46 116.7(8) . . ?
C27 N11' C47' 111.5(10) . . ?
C46 N11' C47' 113.5(11) . . ?
N11' C47' H47D 109.5 . . ?
N11' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
N11' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N17 C51 C52 179.0(4) . . ?
N14 C50 H50A 109.5 . . ?
N14 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N14 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N18 C53 C54 165.8(6) . . ?
N18 C53 C54' 159.3(7) . . ?
C54 C53 C54' 34.9(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
C53 C54' H54D 109.5 . . ?
C53 C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53 C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.9154(18) . ?
Cu1 N3 1.9204(19) . ?
Cu1 N2 1.9212(18) . ?
Cu1 C1 1.9213(18) . ?
Cu2 N9 1.902(2) . ?
Cu2 C26 1.904(2) . ?
Cu2 N8 1.904(2) . ?
Cu2 N10 1.904(2) . ?
Cl1 O1 1.4370(19) . ?
Cl1 O4 1.440(2) . ?
Cl1 O3 1.4383(19) . ?
Cl1 O2 1.449(2) . ?
Cl2 O7 1.421(2) . ?
Cl2 O6 1.429(2) . ?
Cl2 O5 1.436(2) . ?
Cl2 O8 1.437(2) . ?
Cl3 O12 1.411(3) . ?
Cl3 O11 1.427(5) . ?
Cl3 O9 1.432(3) . ?
Cl3 O10 1.448(4) . ?
Cl3' O11' 1.429(8) . ?
Cl3' O12' 1.437(8) . ?
Cl3' O9' 1.449(9) . ?
Cl3' O10' 1.452(9) . ?
Cl3" O9" 1.420(9) . ?
Cl3" O11" 1.430(9) . ?
Cl3" O10" 1.430(10) . ?
Cl3" O12" 1.447(10) . ?
Cl4 O15 1.375(5) . ?
Cl4 O13' 1.400(8) . ?
Cl4 O14' 1.404(5) . ?
Cl4 O16 1.411(5) . ?
Cl4 O15' 1.418(7) . ?
Cl4 O13 1.431(5) . ?
Cl4 O14 1.467(3) . ?
Cl4 O16' 1.504(6) . ?
C1 C6 1.367(3) . ?
C1 C2 1.369(3) . ?
N1 C7 1.360(3) . ?
N1 C11 1.365(3) . ?
N2 C16 1.364(3) . ?
N2 C12 1.368(3) . ?
N3 C17 1.367(3) . ?
N3 C21 1.374(3) . ?
N4 C21 1.385(3) . ?
N4 C2 1.385(3) . ?
N4 C22 1.466(3) . ?
N5 C6 1.390(3) . ?
N5 C7 1.396(3) . ?
N5 C23 1.469(3) . ?
N6 C12 1.390(3) . ?
N6 C11 1.396(3) . ?
N6 C24 1.468(3) . ?
N7 C17 1.389(3) . ?
N7 C16 1.395(3) . ?
N7 C25 1.467(3) . ?
C2 C3 1.394(3) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.389(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.372(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C12 C13 1.397(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C17 C18 1.398(3) . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.356(3) . ?
C26 C27 1.359(3) . ?
N8 C32 1.358(3) . ?
N8 C36 1.364(3) . ?
N9 C37 1.362(3) . ?
N9 C41 1.366(3) . ?
N10 C42 1.357(3) . ?
N10 C46 1.360(3) . ?
N12 C32 1.386(3) . ?
N12 C31 1.387(4) . ?
N12 C48 1.476(3) . ?
N13 C37 1.405(4) . ?
N13 C36 1.409(4) . ?
N13 C49 1.477(4) . ?
N14 C41 1.383(4) . ?
N14 C42 1.387(4) . ?
N14 C50 1.471(3) . ?
C27 C28 1.377(4) . ?
C27 N11' 1.394(9) . ?
C27 N11 1.400(8) . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C32 C33 1.395(4) . ?
C33 C34 1.374(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C37 C38 1.385(4) . ?
C38 C39 1.377(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.366(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(4) . ?
C40 H40 0.9500 . ?
C42 C43 1.403(4) . ?
C43 C44 1.369(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.373(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(4) . ?
C45 H45 0.9500 . ?
C46 N11' 1.397(9) . ?
C46 N11 1.403(8) . ?
N11 C47 1.512(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N11' C47' 1.504(10) . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 N17 1.130(4) . ?
C51 C52 1.434(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N18 1.117(5) . ?
C53 C54 1.446(8) . ?
C53 C54' 1.497(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cu1 C1 C6 36.44(17) . . . . ?
N3 Cu1 C1 C6 -142.09(17) . . . . ?
N2 Cu1 C1 C6 -101(14) . . . . ?
N1 Cu1 C1 C2 -139.43(17) . . . . ?
N3 Cu1 C1 C2 42.04(17) . . . . ?
N2 Cu1 C1 C2 83(13) . . . . ?
N3 Cu1 N1 C7 54(3) . . . . ?
N2 Cu1 N1 C7 139.12(17) . . . . ?
C1 Cu1 N1 C7 -40.58(17) . . . . ?
N3 Cu1 N1 C11 -125(3) . . . . ?
N2 Cu1 N1 C11 -39.69(17) . . . . ?
C1 Cu1 N1 C11 140.61(17) . . . . ?
N1 Cu1 N2 C16 -140.61(17) . . . . ?
N3 Cu1 N2 C16 37.93(17) . . . . ?
C1 Cu1 N2 C16 -3(13) . . . . ?
N1 Cu1 N2 C12 41.42(17) . . . . ?
N3 Cu1 N2 C12 -140.04(17) . . . . ?
C1 Cu1 N2 C12 179(100) . . . . ?
N1 Cu1 N3 C17 47(3) . . . . ?
N2 Cu1 N3 C17 -38.70(17) . . . . ?
C1 Cu1 N3 C17 141.01(17) . . . . ?
N1 Cu1 N3 C21 -134(3) . . . . ?
N2 Cu1 N3 C21 140.89(17) . . . . ?
C1 Cu1 N3 C21 -39.41(17) . . . . ?
C6 C1 C2 N4 174.42(19) . . . . ?
Cu1 C1 C2 N4 -9.7(3) . . . . ?
C6 C1 C2 C3 -2.3(3) . . . . ?
Cu1 C1 C2 C3 173.54(16) . . . . ?
C21 N4 C2 C1 -42.6(3) . . . . ?
C22 N4 C2 C1 161.2(2) . . . . ?
C21 N4 C2 C3 134.2(2) . . . . ?
C22 N4 C2 C3 -22.1(3) . . . . ?
C1 C2 C3 C4 3.8(3) . . . . ?
N4 C2 C3 C4 -172.9(2) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 C6 -2.6(4) . . . . ?
C2 C1 C6 N5 177.11(19) . . . . ?
Cu1 C1 C6 N5 1.2(3) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
Cu1 C1 C6 C5 -177.62(17) . . . . ?
C7 N5 C6 C1 -52.7(3) . . . . ?
C23 N5 C6 C1 156.0(2) . . . . ?
C7 N5 C6 C5 126.1(2) . . . . ?
C23 N5 C6 C5 -25.1(3) . . . . ?
C4 C5 C6 C1 4.2(3) . . . . ?
C4 C5 C6 N5 -174.6(2) . . . . ?
C11 N1 C7 C8 3.7(3) . . . . ?
Cu1 N1 C7 C8 -175.08(18) . . . . ?
C11 N1 C7 N5 -174.53(19) . . . . ?
Cu1 N1 C7 N5 6.7(3) . . . . ?
C6 N5 C7 N1 48.2(3) . . . . ?
C23 N5 C7 N1 -160.6(2) . . . . ?
C6 N5 C7 C8 -130.1(2) . . . . ?
C23 N5 C7 C8 21.1(3) . . . . ?
N1 C7 C8 C9 -5.1(4) . . . . ?
N5 C7 C8 C9 173.1(2) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C8 C9 C10 C11 4.1(4) . . . . ?
C7 N1 C11 N6 -174.78(19) . . . . ?
Cu1 N1 C11 N6 4.0(3) . . . . ?
C7 N1 C11 C10 1.7(3) . . . . ?
Cu1 N1 C11 C10 -179.50(16) . . . . ?
C12 N6 C11 N1 47.8(3) . . . . ?
C24 N6 C11 N1 -158.3(2) . . . . ?
C12 N6 C11 C10 -128.7(2) . . . . ?
C24 N6 C11 C10 25.2(3) . . . . ?
C9 C10 C11 N1 -5.6(3) . . . . ?
C9 C10 C11 N6 170.8(2) . . . . ?
C16 N2 C12 N6 174.44(19) . . . . ?
Cu1 N2 C12 N6 -7.6(3) . . . . ?
C16 N2 C12 C13 -3.7(3) . . . . ?
Cu1 N2 C12 C13 174.26(16) . . . . ?
C11 N6 C12 N2 -45.8(3) . . . . ?
C24 N6 C12 N2 160.4(2) . . . . ?
C11 N6 C12 C13 132.4(2) . . . . ?
C24 N6 C12 C13 -21.4(3) . . . . ?
N2 C12 C13 C14 4.3(3) . . . . ?
N6 C12 C13 C14 -173.9(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 -3.2(3) . . . . ?
C12 N2 C16 C15 -0.4(3) . . . . ?
Cu1 N2 C16 C15 -178.34(16) . . . . ?
C12 N2 C16 N7 175.42(19) . . . . ?
Cu1 N2 C16 N7 -2.6(3) . . . . ?
C14 C15 C16 N2 3.8(3) . . . . ?
C14 C15 C16 N7 -171.9(2) . . . . ?
C17 N7 C16 N2 -49.1(3) . . . . ?
C25 N7 C16 N2 158.3(2) . . . . ?
C17 N7 C16 C15 126.8(2) . . . . ?
C25 N7 C16 C15 -25.9(3) . . . . ?
C21 N3 C17 N7 -175.44(19) . . . . ?
Cu1 N3 C17 N7 4.1(3) . . . . ?
C21 N3 C17 C18 1.1(3) . . . . ?
Cu1 N3 C17 C18 -179.31(17) . . . . ?
C16 N7 C17 N3 48.2(3) . . . . ?
C25 N7 C17 N3 -159.2(2) . . . . ?
C16 N7 C17 C18 -128.4(2) . . . . ?
C25 N7 C17 C18 24.2(3) . . . . ?
N3 C17 C18 C19 -3.0(3) . . . . ?
N7 C17 C18 C19 173.6(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C18 C19 C20 C21 1.6(4) . . . . ?
C17 N3 C21 N4 -175.36(19) . . . . ?
Cu1 N3 C21 N4 5.1(3) . . . . ?
C17 N3 C21 C20 2.1(3) . . . . ?
Cu1 N3 C21 C20 -177.44(17) . . . . ?
C2 N4 C21 N3 45.3(3) . . . . ?
C22 N4 C21 N3 -158.4(2) . . . . ?
C2 N4 C21 C20 -132.2(2) . . . . ?
C22 N4 C21 C20 24.1(3) . . . . ?
C19 C20 C21 N3 -3.5(3) . . . . ?
C19 C20 C21 N4 174.0(2) . . . . ?
N9 Cu2 C26 C31 130.5(13) . . . . ?
N8 Cu2 C26 C31 42.0(2) . . . . ?
N10 Cu2 C26 C31 -141.5(2) . . . . ?
N9 Cu2 C26 C27 -48.7(14) . . . . ?
N8 Cu2 C26 C27 -137.2(2) . . . . ?
N10 Cu2 C26 C27 39.4(2) . . . . ?
N9 Cu2 N8 C32 139.15(19) . . . . ?
C26 Cu2 N8 C32 -44.92(19) . . . . ?
N10 Cu2 N8 C32 -133.4(14) . . . . ?
N9 Cu2 N8 C36 -38.12(19) . . . . ?
C26 Cu2 N8 C36 137.81(19) . . . . ?
N10 Cu2 N8 C36 49.3(16) . . . . ?
C26 Cu2 N9 C37 -50.9(14) . . . . ?
N8 Cu2 N9 C37 37.4(2) . . . . ?
N10 Cu2 N9 C37 -139.1(2) . . . . ?
C26 Cu2 N9 C41 133.4(13) . . . . ?
N8 Cu2 N9 C41 -138.23(19) . . . . ?
N10 Cu2 N9 C41 45.24(19) . . . . ?
N9 Cu2 N10 C42 -43.54(19) . . . . ?
C26 Cu2 N10 C42 140.53(19) . . . . ?
N8 Cu2 N10 C42 -131.1(14) . . . . ?
N9 Cu2 N10 C46 138.8(2) . . . . ?
C26 Cu2 N10 C46 -37.1(2) . . . . ?
N8 Cu2 N10 C46 51.2(16) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
Cu2 C26 C27 C28 180.0(2) . . . . ?
C31 C26 C27 N11' 178.9(9) . . . . ?
Cu2 C26 C27 N11' -1.9(9) . . . . ?
C31 C26 C27 N11 -178.4(6) . . . . ?
Cu2 C26 C27 N11 0.7(7) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
N11' C27 C28 C29 -176.3(9) . . . . ?
N11 C27 C28 C29 -179.2(7) . . . . ?
C27 C28 C29 C30 -0.6(5) . . . . ?
C28 C29 C30 C31 -2.8(4) . . . . ?
C27 C26 C31 N12 173.1(2) . . . . ?
Cu2 C26 C31 N12 -6.0(3) . . . . ?
C27 C26 C31 C30 -4.4(4) . . . . ?
Cu2 C26 C31 C30 176.52(18) . . . . ?
C32 N12 C31 C26 -46.4(3) . . . . ?
C48 N12 C31 C26 159.7(2) . . . . ?
C32 N12 C31 C30 131.0(3) . . . . ?
C48 N12 C31 C30 -22.9(4) . . . . ?
C29 C30 C31 C26 5.3(4) . . . . ?
C29 C30 C31 N12 -172.1(2) . . . . ?
C36 N8 C32 N12 -171.2(2) . . . . ?
Cu2 N8 C32 N12 11.6(3) . . . . ?
C36 N8 C32 C33 5.9(4) . . . . ?
Cu2 N8 C32 C33 -171.31(19) . . . . ?
C31 N12 C32 N8 43.2(3) . . . . ?
C48 N12 C32 N8 -163.0(2) . . . . ?
C31 N12 C32 C33 -133.8(3) . . . . ?
C48 N12 C32 C33 20.0(4) . . . . ?
N8 C32 C33 C34 -5.7(4) . . . . ?
N12 C32 C33 C34 171.2(3) . . . . ?
C32 C33 C34 C35 1.3(4) . . . . ?
C33 C34 C35 C36 2.9(4) . . . . ?
C32 N8 C36 C35 -1.6(4) . . . . ?
Cu2 N8 C36 C35 175.7(2) . . . . ?
C32 N8 C36 N13 -178.9(2) . . . . ?
Cu2 N8 C36 N13 -1.6(3) . . . . ?
C34 C35 C36 N8 -2.8(4) . . . . ?
C34 C35 C36 N13 174.3(3) . . . . ?
C37 N13 C36 N8 58.7(3) . . . . ?
C49 N13 C36 N8 -159.2(3) . . . . ?
C37 N13 C36 C35 -118.6(3) . . . . ?
C49 N13 C36 C35 23.6(4) . . . . ?
C41 N9 C37 C38 1.7(4) . . . . ?
Cu2 N9 C37 C38 -173.9(2) . . . . ?
C41 N9 C37 N13 178.6(2) . . . . ?
Cu2 N9 C37 N13 3.0(3) . . . . ?
C36 N13 C37 N9 -59.6(3) . . . . ?
C49 N13 C37 N9 158.4(3) . . . . ?
C36 N13 C37 C38 117.2(3) . . . . ?
C49 N13 C37 C38 -24.7(4) . . . . ?
N9 C37 C38 C39 3.2(4) . . . . ?
N13 C37 C38 C39 -173.6(3) . . . . ?
C37 C38 C39 C40 -3.1(5) . . . . ?
C38 C39 C40 C41 -1.7(5) . . . . ?
C37 N9 C41 N14 171.2(2) . . . . ?
Cu2 N9 C41 N14 -13.3(3) . . . . ?
C37 N9 C41 C40 -6.5(4) . . . . ?
Cu2 N9 C41 C40 169.00(19) . . . . ?
C42 N14 C41 N9 -39.2(3) . . . . ?
C50 N14 C41 N9 165.7(2) . . . . ?
C42 N14 C41 C40 138.4(3) . . . . ?
C50 N14 C41 C40 -16.7(4) . . . . ?
C39 C40 C41 N9 6.5(4) . . . . ?
C39 C40 C41 N14 -171.1(3) . . . . ?
C46 N10 C42 N14 -172.9(2) . . . . ?
Cu2 N10 C42 N14 9.5(3) . . . . ?
C46 N10 C42 C43 4.2(4) . . . . ?
Cu2 N10 C42 C43 -173.35(18) . . . . ?
C41 N14 C42 N10 41.3(3) . . . . ?
C50 N14 C42 N10 -163.4(2) . . . . ?
C41 N14 C42 C43 -135.7(3) . . . . ?
C50 N14 C42 C43 19.5(4) . . . . ?
N10 C42 C43 C44 -3.9(4) . . . . ?
N14 C42 C43 C44 173.1(2) . . . . ?
C42 C43 C44 C45 1.6(4) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C42 N10 C46 C45 -2.2(4) . . . . ?
Cu2 N10 C46 C45 175.5(2) . . . . ?
C42 N10 C46 N11' -179.5(9) . . . . ?
Cu2 N10 C46 N11' -1.8(9) . . . . ?
C42 N10 C46 N11 178.0(6) . . . . ?
Cu2 N10 C46 N11 -4.3(7) . . . . ?
C44 C45 C46 N10 -0.3(4) . . . . ?
C44 C45 C46 N11' 177.0(9) . . . . ?
C44 C45 C46 N11 179.5(7) . . . . ?
C26 C27 N11 C46 -60.7(13) . . . . ?
C28 C27 N11 C46 120.1(8) . . . . ?
N11' C27 N11 C46 81(10) . . . . ?
C26 C27 N11 C47 147.6(10) . . . . ?
C28 C27 N11 C47 -31.6(16) . . . . ?
N11' C27 N11 C47 -71(10) . . . . ?
N10 C46 N11 C27 63.1(13) . . . . ?
C45 C46 N11 C27 -116.7(8) . . . . ?
N11' C46 N11 C27 -81(10) . . . . ?
N10 C46 N11 C47 -145.1(11) . . . . ?
C45 C46 N11 C47 35.1(16) . . . . ?
N11' C46 N11 C47 71(9) . . . . ?
C26 C27 N11' C46 -53.4(19) . . . . ?
C28 C27 N11' C46 124.7(11) . . . . ?
N11 C27 N11' C46 -93(10) . . . . ?
C26 C27 N11' C47' 173.9(9) . . . . ?
C28 C27 N11' C47' -8.0(17) . . . . ?
N11 C27 N11' C47' 134(11) . . . . ?
N10 C46 N11' C27 55.8(19) . . . . ?
C45 C46 N11' C27 -121.5(12) . . . . ?
N11 C46 N11' C27 93(9) . . . . ?
N10 C46 N11' C47' -172.4(9) . . . . ?
C45 C46 N11' C47' 10.3(17) . . . . ?
N11 C46 N11' C47' -135(11) . . . . ?
