#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102791.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_8102791
loop_
_publ_author_name
'Bernard Tinant'
'François Robert'
'Yann Garcia'
_publ_section_title
;
 Crystal structure of chloro-bis(1,10-phenanthroline)copper(II)
 o-aminobenzenesulfonate --- methanol (2:3),
 [Cu(C12H8N2)2Cl]2[C6H3NO3S]2 · 3CH3OH, at 120 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              549
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'2(C24 H16 Cl Cu N4), C6 H3 N O3 S, C6 H6 N O3 S, 3(C O)'
_chemical_formula_sum            'C63 H56 Cl2 Cu2 N10 O9 S2'
_chemical_formula_weight         1359.28
_chemical_name_systematic
; 
chloro-bis(1,10-phenanthroline)copper(II) 
o-aminobenzene sulfonate methanol solvate
;
_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                 94.80(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.001(3)
_cell_length_b                   24.613(5)
_cell_length_c                   23.794(5)
_cell_measurement_reflns_used    123733
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      3.
_cell_volume                     5836(2)
_computing_cell_refinement       MAR
_computing_data_collection       MAR
_computing_data_reduction        MARHKL
_computing_molecular_graphics    'PLUTON [12]'
_computing_structure_refinement  'SHELXL-97 [11]'
_computing_structure_solution    'SHELXS-97 [10]'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'MAR345 image plate'
_diffrn_measurement_method       '203 images, ΔΦ 3°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'RU200 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            123733
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10434
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+10.7141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                9357
_reflns_number_total             10434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3098.cff
_cod_data_source_block           rfdtent45vert
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               8102791
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 0.25292(4) 0.105406(18) -0.003252(17) 0.03381(13) Uani 1 1 d . . .
Cl1 Cl 0.07099(9) 0.07751(5) -0.05912(4) 0.0490(2) Uani 1 1 d . . .
N1 N 0.3807(3) 0.08918(11) -0.06074(12) 0.0347(6) Uani 1 1 d . . .
C2 C 0.3607(4) 0.09624(15) -0.11664(15) 0.0413(8) Uani 1 1 d . . .
H2 H 0.2744 0.1069 -0.1325 0.050 Uiso 1 1 calc R . .
C3 C 0.4629(5) 0.08844(16) -0.15222(19) 0.0536(11) Uani 1 1 d . . .
H3 H 0.4465 0.0948 -0.1916 0.064 Uiso 1 1 calc R . .
C4 C 0.5865(5) 0.07171(18) -0.1304(2) 0.0567(11) Uani 1 1 d . . .
H4 H 0.6561 0.0655 -0.1545 0.068 Uiso 1 1 calc R . .
C5 C 0.7357(4) 0.0470(2) -0.0450(3) 0.0672(14) Uani 1 1 d . . .
H5 H 0.8082 0.0395 -0.0672 0.081 Uiso 1 1 calc R . .
C6 C 0.7535(4) 0.04163(19) 0.0112(3) 0.0701(16) Uani 1 1 d . . .
H6 H 0.8386 0.0304 0.0280 0.084 Uiso 1 1 calc R . .
C7 C 0.6588(5) 0.04847(17) 0.1058(2) 0.0664(14) Uani 1 1 d . . .
H7 H 0.7412 0.0376 0.1254 0.080 Uiso 1 1 calc R . .
C8 C 0.5516(6) 0.06033(18) 0.1346(2) 0.0669(14) Uani 1 1 d . . .
H8 H 0.5589 0.0578 0.1746 0.080 Uiso 1 1 calc R . .
C9 C 0.4293(5) 0.07641(17) 0.10602(17) 0.0536(10) Uani 1 1 d . . .
H9 H 0.3555 0.0848 0.1272 0.064 Uiso 1 1 calc R . .
N10 N 0.4144(3) 0.08021(12) 0.05062(12) 0.0384(7) Uani 1 1 d . . .
C11 C 0.5039(3) 0.07379(13) -0.03865(16) 0.0370(8) Uani 1 1 d . . .
C12 C 0.6102(4) 0.06368(15) -0.0720(2) 0.0521(11) Uani 1 1 d . . .
C13 C 0.6472(4) 0.05239(15) 0.0467(2) 0.0525(11) Uani 1 1 d . . .
C14 C 0.5225(3) 0.06875(13) 0.02121(17) 0.0388(8) Uani 1 1 d . . .
N101 N 0.1418(3) 0.13022(13) 0.05775(12) 0.0389(7) Uani 1 1 d . . .
C102 C 0.0789(4) 0.09863(18) 0.09261(16) 0.0469(9) Uani 1 1 d . . .
H102 H 0.0900 0.0604 0.0905 0.056 Uiso 1 1 calc R . .
C103 C -0.0027(4) 0.11987(19) 0.13211(17) 0.0511(10) Uani 1 1 d . . .
H103 H -0.0445 0.0963 0.1569 0.061 Uiso 1 1 calc R . .
C104 C -0.0221(4) 0.17476(19) 0.13486(15) 0.0478(9) Uani 1 1 d . . .
H104 H -0.0791 0.1895 0.1610 0.057 Uiso 1 1 calc R . .
C105 C 0.0282(4) 0.26716(17) 0.09823(15) 0.0454(9) Uani 1 1 d . . .
H105 H -0.0280 0.2838 0.1236 0.054 Uiso 1 1 calc R . .
C106 C 0.0921(4) 0.29864(16) 0.06267(16) 0.0432(9) Uani 1 1 d . . .
H106 H 0.0794 0.3369 0.0630 0.052 Uiso 1 1 calc R . .
C107 C 0.2500(4) 0.30527(16) -0.01369(15) 0.0424(8) Uani 1 1 d . . .
H107 H 0.2414 0.3437 -0.0150 0.051 Uiso 1 1 calc R . .
C108 C 0.3312(4) 0.27944(15) -0.04879(16) 0.0435(8) Uani 1 1 d . . .
H108 H 0.3800 0.2997 -0.0743 0.052 Uiso 1 1 calc R . .
C109 C 0.3411(4) 0.22282(15) -0.04650(15) 0.0390(8) Uani 1 1 d . . .
H109 H 0.3978 0.2051 -0.0709 0.047 Uiso 1 1 calc R . .
N110 N 0.2748(3) 0.19262(12) -0.01179(12) 0.0352(6) Uani 1 1 d . . .
C111 C 0.1948(3) 0.21834(14) 0.02361(13) 0.0333(7) Uani 1 1 d . . .
C112 C 0.1792(3) 0.27500(15) 0.02428(14) 0.0376(8) Uani 1 1 d . . .
C113 C 0.0429(3) 0.20914(16) 0.09876(14) 0.0391(8) Uani 1 1 d . . .
C114 C 0.1256(3) 0.18485(15) 0.06075(14) 0.0361(7) Uani 1 1 d . . .
Cu2 Cu -0.24206(4) 0.388071(17) 0.007839(17) 0.03294(13) Uani 1 1 d . . .
Cl3 Cl -0.08318(7) 0.43400(3) 0.06547(3) 0.03312(19) Uani 1 1 d . . .
N201 N -0.1228(3) 0.38218(14) -0.05474(13) 0.0430(7) Uani 1 1 d . . .
C202 C -0.0676(4) 0.4232(2) -0.08109(16) 0.0538(11) Uani 1 1 d . . .
H202 H -0.0853 0.4595 -0.0703 0.065 Uiso 1 1 calc R . .
C203 C 0.0166(4) 0.4137(3) -0.12465(19) 0.0764(17) Uani 1 1 d . . .
H203 H 0.0537 0.4435 -0.1435 0.092 Uiso 1 1 calc R . .
C204 C 0.0447(5) 0.3619(3) -0.1397(2) 0.089(2) Uani 1 1 d . . .
H204 H 0.1015 0.3553 -0.1691 0.107 Uiso 1 1 calc R . .
C205 C 0.0146(7) 0.2619(4) -0.1237(3) 0.109(3) Uani 1 1 d . . .
H205 H 0.0700 0.2528 -0.1529 0.130 Uiso 1 1 calc R . .
C206 C -0.0377(8) 0.2226(3) -0.0951(3) 0.111(3) Uani 1 1 d . . .
H206 H -0.0157 0.1860 -0.1030 0.133 Uiso 1 1 calc R . .
C207 C -0.1887(7) 0.1933(2) -0.0214(3) 0.099(3) Uani 1 1 d . . .
H207 H -0.1707 0.1559 -0.0277 0.119 Uiso 1 1 calc R . .
C208 C -0.2739(6) 0.2080(2) 0.0173(3) 0.090(2) Uani 1 1 d . . .
H208 H -0.3171 0.1809 0.0377 0.108 Uiso 1 1 calc R . .
C209 C -0.2987(5) 0.26401(17) 0.0274(2) 0.0655(14) Uani 1 1 d . . .
H209 H -0.3580 0.2739 0.0548 0.079 Uiso 1 1 calc R . .
N210 N -0.2402(3) 0.30270(14) -0.00095(15) 0.0487(8) Uani 1 1 d . . .
C211 C -0.0958(4) 0.3302(2) -0.06941(17) 0.0551(12) Uani 1 1 d . . .
C212 C -0.0100(5) 0.3185(3) -0.1119(2) 0.0761(18) Uani 1 1 d . . .
C213 C -0.1275(5) 0.2335(2) -0.0522(2) 0.0746(17) Uani 1 1 d . . .
C214 C -0.1564(4) 0.28773(18) -0.04016(19) 0.0548(12) Uani 1 1 d . . .
N301 N -0.3738(3) 0.38784(12) 0.06558(12) 0.0350(6) Uani 1 1 d . . .
C302 C -0.3527(4) 0.37113(17) 0.11855(16) 0.0453(9) Uani 1 1 d . . .
H302 H -0.2656 0.3590 0.1319 0.054 Uiso 1 1 calc R . .
C303 C -0.4542(4) 0.37085(19) 0.15521(18) 0.0530(10) Uani 1 1 d . . .
H303 H -0.4360 0.3586 0.1929 0.064 Uiso 1 1 calc R . .
C304 C -0.5805(4) 0.38835(16) 0.13674(16) 0.0446(9) Uani 1 1 d . . .
H304 H -0.6510 0.3873 0.1611 0.053 Uiso 1 1 calc R . .
C305 C -0.7301(3) 0.43070(14) 0.05946(15) 0.0359(7) Uani 1 1 d . . .
H305 H -0.8034 0.4315 0.0824 0.043 Uiso 1 1 calc R . .
C306 C -0.7455(3) 0.45119(14) 0.00639(15) 0.0345(7) Uani 1 1 d . . .
H306 H -0.8294 0.4664 -0.0072 0.041 Uiso 1 1 calc R . .
C307 C -0.6459(3) 0.47192(13) -0.08425(14) 0.0335(7) Uani 1 1 d . . .
H307 H -0.7272 0.4878 -0.1000 0.040 Uiso 1 1 calc R . .
C308 C -0.5360(3) 0.47002(14) -0.11479(14) 0.0362(7) Uani 1 1 d . . .
H308 H -0.5404 0.4849 -0.1518 0.043 Uiso 1 1 calc R . .
C309 C -0.4175(3) 0.44622(14) -0.09150(14) 0.0341(7) Uani 1 1 d . . .
H309 H -0.3423 0.4451 -0.1134 0.041 Uiso 1 1 calc R . .
N310 N -0.4056(3) 0.42515(11) -0.04001(11) 0.0282(5) Uani 1 1 d . . .
C311 C -0.5149(3) 0.42731(12) -0.00945(13) 0.0267(6) Uani 1 1 d . . .
C312 C -0.6375(3) 0.45029(12) -0.02950(14) 0.0300(7) Uani 1 1 d . . .
C313 C -0.6042(3) 0.40787(14) 0.08125(14) 0.0333(7) Uani 1 1 d . . .
C314 C -0.4980(3) 0.40633(13) 0.04697(14) 0.0298(7) Uani 1 1 d . . .
C15 C 0.3743(3) 0.26111(15) 0.78495(14) 0.0373(8) Uani 1 1 d . . .
C16 C 0.3686(4) 0.31767(15) 0.77967(14) 0.0381(8) Uani 1 1 d . . .
C17 C 0.4720(4) 0.34738(17) 0.80766(17) 0.0520(10) Uani 1 1 d . . .
H17 H 0.4718 0.3859 0.8046 0.062 Uiso 1 1 calc R . .
C18 C 0.5751(4) 0.32190(18) 0.83982(19) 0.0569(11) Uani 1 1 d . . .
H18 H 0.6438 0.3433 0.8589 0.068 Uiso 1 1 calc R . .
C19 C 0.5802(4) 0.26658(18) 0.84475(18) 0.0511(10) Uani 1 1 d . . .
H19 H 0.6519 0.2495 0.8668 0.061 Uiso 1 1 calc R . .
C20 C 0.4794(4) 0.23619(16) 0.81715(16) 0.0441(9) Uani 1 1 d . . .
H20 H 0.4817 0.1977 0.8202 0.053 Uiso 1 1 calc R . .
S21 S 0.25485(9) 0.21871(5) 0.74705(4) 0.0480(3) Uani 1 1 d D . .
O22 O 0.1253(3) 0.2409(2) 0.75528(17) 0.0952(14) Uani 1 1 d D . .
O23 O 0.2774(4) 0.22554(17) 0.68843(14) 0.0822(12) Uani 1 1 d D . .
O24 O 0.2730(5) 0.16604(18) 0.7682(3) 0.141(3) Uani 1 1 d D . .
N25 N 0.2679(4) 0.34452(18) 0.74805(14) 0.0502(9) Uani 1 1 d . . .
H25A H 0.267(5) 0.379(2) 0.7462(19) 0.060 Uiso 1 1 d . . .
H25B H 0.207(5) 0.325(2) 0.738(2) 0.060 Uiso 1 1 d . . .
C115 C 0.2295(5) -0.0627(2) 0.24924(16) 0.0593(12) Uani 1 1 d . A .
C116 C 0.1466(6) -0.1062(3) 0.2276(2) 0.0788(16) Uani 1 1 d . . .
C117 C 0.1951(7) -0.1601(2) 0.2379(2) 0.0796(16) Uani 1 1 d . B .
H117 H 0.1437 -0.1903 0.2237 0.096 Uiso 1 1 calc R . .
C118 C 0.3139(7) -0.1679(3) 0.2677(3) 0.0880(18) Uani 1 1 d . . .
H118 H 0.3440 -0.2041 0.2743 0.106 Uiso 1 1 calc R B .
C119 C 0.3936(7) -0.1265(3) 0.2890(3) 0.0857(18) Uani 1 1 d . B .
H119 H 0.4765 -0.1337 0.3101 0.103 Uiso 1 1 calc R . .
C120 C 0.3513(6) -0.0749(2) 0.2792(2) 0.0688(14) Uani 1 1 d . . .
S121 S 0.1839(2) 0.00626(7) 0.23922(7) 0.0974(6) Uani 1 1 d D . .
O122 O 0.1693(12) 0.0101(5) 0.1817(5) 0.059(3) Uani 0.431(12) 1 d PD A 1
O123 O 0.0995(10) 0.0211(4) 0.2721(3) 0.062(3) Uani 0.431(12) 1 d PD A 1
O124 O 0.3295(9) 0.0353(4) 0.2550(5) 0.098(5) Uani 0.431(12) 1 d PD A 1
O22B O 0.2080(15) 0.0335(3) 0.2887(4) 0.120(5) Uani 0.569(12) 1 d PD A 2
O23B O 0.230(2) 0.0280(6) 0.1904(7) 0.168(10) Uani 0.569(12) 1 d PD A 2
O24B O 0.0175(9) 0.0028(5) 0.2286(8) 0.195(8) Uani 0.569(12) 1 d PD A 2
N125 N 0.0318(7) -0.1005(4) 0.2012(3) 0.103(3) Uani 0.733(10) 1 d P B 1
N5B N 0.4222(14) -0.0354(6) 0.2983(6) 0.054(4) Uiso 0.267(10) 1 d P B 2
O26 O 0.4110(7) 0.1245(4) 0.2321(3) 0.178(3) Uani 1 1 d D . .
C27 C 0.3240(9) 0.1673(5) 0.2451(4) 0.140(3) Uani 1 1 d D . .
O126 O 0.3079(6) 0.46611(17) 0.7421(2) 0.135(2) Uani 1 1 d D . .
C127 C 0.2331(8) 0.5119(3) 0.7590(3) 0.104(2) Uani 1 1 d D . .
O226 O 0.0739(9) 0.2877(3) 0.6290(2) 0.151(3) Uani 1 1 d D . .
C227 C -0.0515(9) 0.2707(5) 0.6289(4) 0.164(5) Uani 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'
S S 0.1246 0.1234 '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'
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 N101 172.03(13) . . ?
N1 Cu1 N10 81.55(12) . . ?
N101 Cu1 N10 95.42(12) . . ?
N1 Cu1 N110 93.37(11) . . ?
N101 Cu1 N110 80.32(12) . . ?
N10 Cu1 N110 105.96(11) . . ?
N1 Cu1 Cl1 93.79(9) . . ?
N101 Cu1 Cl1 92.89(10) . . ?
N10 Cu1 Cl1 144.86(9) . . ?
N110 Cu1 Cl1 109.08(8) . . ?
C2 N1 C11 118.5(3) . . ?
C2 N1 Cu1 127.3(2) . . ?
C11 N1 Cu1 113.9(2) . . ?
N1 C2 C3 122.0(4) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C12 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C12 C4 H4 120.2 . . ?
C6 C5 C12 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C12 C5 H5 119.4 . . ?
C5 C6 C13 121.7(4) . . ?
C5 C6 H6 119.1 . . ?
C13 C6 H6 119.1 . . ?
C8 C7 C13 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C13 C7 H7 120.4 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
N10 C9 C8 121.7(5) . . ?
N10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 N10 C14 118.0(3) . . ?
C9 N10 Cu1 131.1(3) . . ?
C14 N10 Cu1 110.8(2) . . ?
N1 C11 C12 122.7(4) . . ?
N1 C11 C14 116.8(3) . . ?
C12 C11 C14 120.5(4) . . ?
C11 C12 C4 117.5(4) . . ?
C11 C12 C5 118.6(5) . . ?
C4 C12 C5 123.9(4) . . ?
C14 C13 C7 116.8(4) . . ?
C14 C13 C6 118.3(4) . . ?
C7 C13 C6 125.0(4) . . ?
N10 C14 C13 123.5(4) . . ?
N10 C14 C11 116.8(3) . . ?
C13 C14 C11 119.7(4) . . ?
C102 N101 C114 118.8(3) . . ?
C102 N101 Cu1 126.5(3) . . ?
C114 N101 Cu1 114.7(2) . . ?
N101 C102 C103 122.2(4) . . ?
N101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 119.7(4) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C113 119.5(3) . . ?
C103 C104 H104 120.3 . . ?
C113 C104 H104 120.3 . . ?
C106 C105 C113 121.6(3) . . ?
C106 C105 H105 119.2 . . ?
C113 C105 H105 119.2 . . ?
C105 C106 C112 120.7(4) . . ?
C105 C106 H106 119.6 . . ?
C112 C106 H106 119.6 . . ?
C108 C107 C112 120.1(4) . . ?
C108 C107 H107 119.9 . . ?
C112 C107 H107 119.9 . . ?
C107 C108 C109 118.9(4) . . ?
C107 C108 H108 120.6 . . ?
C109 C108 H108 120.6 . . ?
N110 C109 C108 123.0(3) . . ?
N110 C109 H109 118.5 . . ?
C108 C109 H109 118.5 . . ?
C109 N110 C111 118.2(3) . . ?
C109 N110 Cu1 132.2(2) . . ?
C111 N110 Cu1 109.4(2) . . ?
N110 C111 C112 122.6(3) . . ?
N110 C111 C114 117.0(3) . . ?
C112 C111 C114 120.4(3) . . ?
C111 C112 C107 117.2(3) . . ?
C111 C112 C106 118.9(3) . . ?
C107 C112 C106 123.9(3) . . ?
C104 C113 C114 117.6(4) . . ?
C104 C113 C105 123.6(3) . . ?
C114 C113 C105 118.8(3) . . ?
N101 C114 C113 122.2(3) . . ?
N101 C114 C111 118.2(3) . . ?
C113 C114 C111 119.6(3) . . ?
N301 Cu2 N201 173.60(13) . . ?
N301 Cu2 N210 94.46(13) . . ?
N201 Cu2 N210 80.93(14) . . ?
N301 Cu2 N310 81.13(11) . . ?
N201 Cu2 N310 96.51(12) . . ?
N210 Cu2 N310 112.84(11) . . ?
N301 Cu2 Cl3 93.10(9) . . ?
N201 Cu2 Cl3 93.12(9) . . ?
N210 Cu2 Cl3 122.36(8) . . ?
N310 Cu2 Cl3 124.79(8) . . ?
C202 N201 C211 119.6(4) . . ?
C202 N201 Cu2 126.5(3) . . ?
C211 N201 Cu2 113.9(3) . . ?
N201 C202 C203 121.2(5) . . ?
N201 C202 H202 119.4 . . ?
C203 C202 H202 119.4 . . ?
C204 C203 C202 119.9(6) . . ?
C204 C203 H203 120.1 . . ?
C202 C203 H203 120.1 . . ?
C203 C204 C212 119.7(4) . . ?
C203 C204 H204 120.1 . . ?
C212 C204 H204 120.1 . . ?
C206 C205 C212 121.7(6) . . ?
C206 C205 H205 119.1 . . ?
C212 C205 H205 119.1 . . ?
C205 C206 C213 121.9(6) . . ?
C205 C206 H206 119.1 . . ?
C213 C206 H206 119.1 . . ?
C208 C207 C213 119.5(5) . . ?
C208 C207 H207 120.2 . . ?
C213 C207 H207 120.2 . . ?
C207 C208 C209 120.1(6) . . ?
C207 C208 H208 119.9 . . ?
C209 C208 H208 119.9 . . ?
N210 C209 C208 121.1(6) . . ?
N210 C209 H209 119.4 . . ?
C208 C209 H209 119.4 . . ?
C209 N210 C214 118.5(4) . . ?
C209 N210 Cu2 130.8(3) . . ?
C214 N210 Cu2 110.5(3) . . ?
N201 C211 C212 121.5(5) . . ?
N201 C211 C214 117.7(4) . . ?
C212 C211 C214 120.8(5) . . ?
C204 C212 C211 118.1(5) . . ?
C204 C212 C205 124.5(6) . . ?
C211 C212 C205 117.4(7) . . ?
C214 C213 C207 117.3(6) . . ?
C214 C213 C206 118.4(7) . . ?
C207 C213 C206 124.3(6) . . ?
N210 C214 C213 123.4(5) . . ?
N210 C214 C211 116.8(4) . . ?
C213 C214 C211 119.8(5) . . ?
C302 N301 C314 118.7(3) . . ?
C302 N301 Cu2 126.7(2) . . ?
C314 N301 Cu2 114.5(2) . . ?
N301 C302 C303 122.0(3) . . ?
N301 C302 H302 119.0 . . ?
C303 C302 H302 119.0 . . ?
C304 C303 C302 119.9(4) . . ?
C304 C303 H303 120.1 . . ?
C302 C303 H303 120.1 . . ?
C303 C304 C313 119.1(3) . . ?
C303 C304 H304 120.4 . . ?
C313 C304 H304 120.4 . . ?
C306 C305 C313 120.6(3) . . ?
C306 C305 H305 119.7 . . ?
C313 C305 H305 119.7 . . ?
C305 C306 C312 121.1(3) . . ?
C305 C306 H306 119.4 . . ?
C312 C306 H306 119.4 . . ?
C308 C307 C312 119.4(3) . . ?
C308 C307 H307 120.3 . . ?
C312 C307 H307 120.3 . . ?
C307 C308 C309 119.8(3) . . ?
C307 C308 H308 120.1 . . ?
C309 C308 H308 120.1 . . ?
N310 C309 C308 122.6(3) . . ?
N310 C309 H309 118.7 . . ?
C308 C309 H309 118.7 . . ?
C309 N310 C311 117.6(3) . . ?
C309 N310 Cu2 132.0(2) . . ?
C311 N310 Cu2 110.3(2) . . ?
N310 C311 C312 123.6(3) . . ?
N310 C311 C314 116.7(3) . . ?
C312 C311 C314 119.7(3) . . ?
C311 C312 C307 116.9(3) . . ?
C311 C312 C306 119.1(3) . . ?
C307 C312 C306 123.9(3) . . ?
C314 C313 C304 117.6(3) . . ?
C314 C313 C305 119.2(3) . . ?
C304 C313 C305 123.2(3) . . ?
N301 C314 C313 122.6(3) . . ?
N301 C314 C311 117.2(3) . . ?
C313 C314 C311 120.2(3) . . ?
C20 C15 C16 120.8(3) . . ?
C20 C15 S21 117.8(3) . . ?
C16 C15 S21 121.3(3) . . ?
N25 C16 C17 119.4(4) . . ?
N25 C16 C15 123.4(4) . . ?
C17 C16 C15 117.2(3) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O24 S21 O22 113.3(3) . . ?
O24 S21 O23 115.5(4) . . ?
O22 S21 O23 107.7(3) . . ?
O24 S21 C15 107.5(2) . . ?
O22 S21 C15 106.6(2) . . ?
O23 S21 C15 105.66(18) . . ?
C16 N25 H25A 121(3) . . ?
C16 N25 H25B 112(4) . . ?
H25A N25 H25B 126(5) . . ?
C120 C115 C116 118.8(5) . . ?
C120 C115 S121 118.7(4) . . ?
C116 C115 S121 122.5(4) . . ?
N125 C116 C115 124.8(7) . . ?
N125 C116 C117 117.9(7) . . ?
C115 C116 C117 117.2(6) . . ?
C118 C117 C116 119.7(6) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C117 C118 C119 123.5(6) . . ?
C117 C118 H118 118.3 . . ?
C119 C118 H118 118.3 . . ?
C120 C119 C118 118.2(7) . . ?
C120 C119 H119 120.9 . . ?
C118 C119 H119 120.9 . . ?
N5B C120 C119 120.1(8) . . ?
N5B C120 C115 117.3(8) . . ?
C119 C120 C115 122.6(6) . . ?
O123 S121 O22B 52.8(6) . . ?
O123 S121 O122 125.8(7) . . ?
O22B S121 O122 146.1(6) . . ?
O123 S121 O23B 134.2(7) . . ?
O22B S121 O23B 119.0(10) . . ?
O122 S121 O23B 32.3(10) . . ?
O123 S121 O124 111.3(7) . . ?
O22B S121 O124 59.7(7) . . ?
O122 S121 O124 102.6(6) . . ?
O23B S121 O124 70.8(10) . . ?
O123 S121 O24B 52.5(7) . . ?
O22B S121 O24B 105.0(9) . . ?
O122 S121 O24B 80.2(8) . . ?
O23B S121 O24B 107.0(11) . . ?
O124 S121 O24B 156.3(6) . . ?
O123 S121 C115 112.0(4) . . ?
O22B S121 C115 109.3(5) . . ?
O122 S121 C115 101.8(6) . . ?
O23B S121 C115 112.5(6) . . ?
O124 S121 C115 100.0(4) . . ?
O24B S121 C115 102.4(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 1.989(3) . ?
Cu1 N101 1.996(3) . ?
Cu1 N10 2.071(3) . ?
Cu1 N110 2.169(3) . ?
Cu1 Cl1 2.2681(12) . ?
N1 C2 1.340(5) . ?
N1 C11 1.353(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(7) . ?
C3 H3 0.9500 . ?
C4 C12 1.403(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.340(8) . ?
C5 C12 1.422(7) . ?
C5 H5 0.9500 . ?
C6 C13 1.438(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.351(8) . ?
C7 C13 1.405(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(6) . ?
C8 H8 0.9500 . ?
C9 N10 1.317(5) . ?
C9 H9 0.9500 . ?
N10 C14 1.366(5) . ?
C11 C12 1.401(5) . ?
C11 C14 1.426(5) . ?
C13 C14 1.400(5) . ?
N101 C102 1.332(5) . ?
N101 C114 1.357(5) . ?
C102 C103 1.397(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(6) . ?
C103 H103 0.9500 . ?
C104 C113 1.403(6) . ?
C104 H104 0.9500 . ?
C105 C106 1.347(6) . ?
C105 C113 1.436(6) . ?
C105 H105 0.9500 . ?
C106 C112 1.437(5) . ?
C106 H106 0.9500 . ?
C107 C108 1.369(5) . ?
C107 C112 1.407(5) . ?
C107 H107 0.9500 . ?
C108 C109 1.398(5) . ?
C108 H108 0.9500 . ?
C109 N110 1.329(5) . ?
C109 H109 0.9500 . ?
N110 C111 1.365(4) . ?
C111 C112 1.404(5) . ?
C111 C114 1.429(5) . ?
C113 C114 1.409(5) . ?
Cu2 N301 1.981(3) . ?
Cu2 N201 1.989(3) . ?
Cu2 N210 2.112(4) . ?
Cu2 N310 2.120(3) . ?
Cu2 Cl3 2.3063(11) . ?
N201 C202 1.332(6) . ?
N201 C211 1.360(6) . ?
C202 C203 1.408(6) . ?
C202 H202 0.9500 . ?
C203 C204 1.361(9) . ?
C203 H203 0.9500 . ?
C204 C212 1.394(9) . ?
C204 H204 0.9500 . ?
C205 C206 1.314(11) . ?
C205 C212 1.446(10) . ?
C205 H205 0.9500 . ?
C206 C213 1.440(10) . ?
C206 H206 0.9500 . ?
C207 C208 1.355(11) . ?
C207 C213 1.404(10) . ?
C207 H207 0.9500 . ?
C208 C209 1.425(7) . ?
C208 H208 0.9500 . ?
C209 N210 1.330(6) . ?
C209 H209 0.9500 . ?
N210 C214 1.356(6) . ?
C211 C212 1.409(6) . ?
C211 C214 1.419(7) . ?
C213 C214 1.400(6) . ?
N301 C302 1.326(5) . ?
N301 C314 1.362(4) . ?
C302 C303 1.393(5) . ?
C302 H302 0.9500 . ?
C303 C304 1.371(5) . ?
C303 H303 0.9500 . ?
C304 C313 1.407(5) . ?
C304 H304 0.9500 . ?
C305 C306 1.356(5) . ?
C305 C313 1.435(5) . ?
C305 H305 0.9500 . ?
C306 C312 1.433(4) . ?
C306 H306 0.9500 . ?
C307 C308 1.368(5) . ?
C307 C312 1.403(5) . ?
C307 H307 0.9500 . ?
C308 C309 1.395(5) . ?
C308 H308 0.9500 . ?
C309 N310 1.327(4) . ?
C309 H309 0.9500 . ?
N310 C311 1.363(4) . ?
C311 C312 1.398(4) . ?
C311 C314 1.435(4) . ?
C313 C314 1.393(4) . ?
C15 C20 1.390(5) . ?
C15 C16 1.398(5) . ?
C15 S21 1.775(4) . ?
C16 N25 1.375(5) . ?
C16 C17 1.390(5) . ?
C17 C18 1.382(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.367(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
S21 O24 1.397(4) . ?
S21 O22 1.434(4) . ?
S21 O23 1.441(3) . ?
N25 H25A 0.84(6) . ?
N25 H25B 0.80(5) . ?
C115 C120 1.391(7) . ?
C115 C116 1.423(8) . ?
C115 S121 1.769(5) . ?
C116 N125 1.269(8) . ?
C116 C117 1.427(8) . ?
C117 C118 1.346(10) . ?
C117 H117 0.9500 . ?
C118 C119 1.364(9) . ?
C118 H118 0.9500 . ?
C119 C120 1.352(8) . ?
C119 H119 0.9500 . ?
C120 N5B 1.265(14) . ?
S121 O123 1.252(6) . ?
S121 O22B 1.358(9) . ?
S121 O122 1.368(11) . ?
S121 O23B 1.392(11) . ?
S121 O124 1.638(10) . ?
S121 O24B 1.664(10) . ?
O26 C27 1.415(11) . ?
O126 C127 1.427(8) . ?
O226 C227 1.323(11) . ?
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
N101 Cu1 N1 C2 -109.2(9) . . . . ?
N10 Cu1 N1 C2 -177.4(3) . . . . ?
N110 Cu1 N1 C2 -71.7(3) . . . . ?
Cl1 Cu1 N1 C2 37.7(3) . . . . ?
N101 Cu1 N1 C11 64.8(9) . . . . ?
N10 Cu1 N1 C11 -3.4(2) . . . . ?
N110 Cu1 N1 C11 102.3(2) . . . . ?
Cl1 Cu1 N1 C11 -148.3(2) . . . . ?
C11 N1 C2 C3 -0.3(5) . . . . ?
Cu1 N1 C2 C3 173.5(3) . . . . ?
N1 C2 C3 C4 1.8(6) . . . . ?
C2 C3 C4 C12 -1.4(6) . . . . ?
C12 C5 C6 C13 0.1(7) . . . . ?
C13 C7 C8 C9 0.0(7) . . . . ?
C7 C8 C9 N10 0.4(7) . . . . ?
C8 C9 N10 C14 -0.9(6) . . . . ?
C8 C9 N10 Cu1 -177.1(3) . . . . ?
N1 Cu1 N10 C9 179.5(4) . . . . ?
N101 Cu1 N10 C9 6.9(4) . . . . ?
N110 Cu1 N10 C9 88.4(4) . . . . ?
Cl1 Cu1 N10 C9 -96.0(4) . . . . ?
N1 Cu1 N10 C14 3.1(2) . . . . ?
N101 Cu1 N10 C14 -169.5(2) . . . . ?
N110 Cu1 N10 C14 -88.0(2) . . . . ?
Cl1 Cu1 N10 C14 87.7(3) . . . . ?
C2 N1 C11 C12 -1.6(5) . . . . ?
Cu1 N1 C11 C12 -176.2(3) . . . . ?
C2 N1 C11 C14 177.6(3) . . . . ?
Cu1 N1 C11 C14 3.1(4) . . . . ?
N1 C11 C12 C4 2.0(5) . . . . ?
C14 C11 C12 C4 -177.3(3) . . . . ?
N1 C11 C12 C5 -179.2(3) . . . . ?
C14 C11 C12 C5 1.6(5) . . . . ?
C3 C4 C12 C11 -0.4(6) . . . . ?
C3 C4 C12 C5 -179.2(4) . . . . ?
C6 C5 C12 C11 -0.9(6) . . . . ?
C6 C5 C12 C4 177.9(4) . . . . ?
C8 C7 C13 C14 0.1(6) . . . . ?
C8 C7 C13 C6 179.2(4) . . . . ?
C5 C6 C13 C14 0.1(6) . . . . ?
C5 C6 C13 C7 -179.0(4) . . . . ?
C9 N10 C14 C13 1.1(5) . . . . ?
Cu1 N10 C14 C13 178.0(3) . . . . ?
C9 N10 C14 C11 -179.3(3) . . . . ?
Cu1 N10 C14 C11 -2.4(4) . . . . ?
C7 C13 C14 N10 -0.7(5) . . . . ?
C6 C13 C14 N10 -179.8(3) . . . . ?
C7 C13 C14 C11 179.7(3) . . . . ?
C6 C13 C14 C11 0.6(5) . . . . ?
N1 C11 C14 N10 -0.3(5) . . . . ?
C12 C11 C14 N10 178.9(3) . . . . ?
N1 C11 C14 C13 179.3(3) . . . . ?
C12 C11 C14 C13 -1.4(5) . . . . ?
N1 Cu1 N101 C102 -140.4(8) . . . . ?
N10 Cu1 N101 C102 -73.1(3) . . . . ?
N110 Cu1 N101 C102 -178.4(3) . . . . ?
Cl1 Cu1 N101 C102 72.7(3) . . . . ?
N1 Cu1 N101 C114 43.1(10) . . . . ?
N10 Cu1 N101 C114 110.4(3) . . . . ?
N110 Cu1 N101 C114 5.1(2) . . . . ?
Cl1 Cu1 N101 C114 -103.8(2) . . . . ?
C114 N101 C102 C103 -0.1(6) . . . . ?
Cu1 N101 C102 C103 -176.5(3) . . . . ?
N101 C102 C103 C104 1.4(6) . . . . ?
C102 C103 C104 C113 -1.5(6) . . . . ?
C113 C105 C106 C112 -0.8(5) . . . . ?
C112 C107 C108 C109 0.7(6) . . . . ?
C107 C108 C109 N110 0.2(6) . . . . ?
C108 C109 N110 C111 -0.8(5) . . . . ?
C108 C109 N110 Cu1 173.3(3) . . . . ?
N1 Cu1 N110 C109 4.9(3) . . . . ?
N101 Cu1 N110 C109 180.0(3) . . . . ?
N10 Cu1 N110 C109 87.1(3) . . . . ?
Cl1 Cu1 N110 C109 -90.3(3) . . . . ?
N1 Cu1 N110 C111 179.4(2) . . . . ?
N101 Cu1 N110 C111 -5.5(2) . . . . ?
N10 Cu1 N110 C111 -98.4(2) . . . . ?
Cl1 Cu1 N110 C111 84.3(2) . . . . ?
C109 N110 C111 C112 0.6(5) . . . . ?
Cu1 N110 C111 C112 -174.8(3) . . . . ?
C109 N110 C111 C114 -179.5(3) . . . . ?
Cu1 N110 C111 C114 5.1(3) . . . . ?
N110 C111 C112 C107 0.2(5) . . . . ?
C114 C111 C112 C107 -179.7(3) . . . . ?
N110 C111 C112 C106 179.5(3) . . . . ?
C114 C111 C112 C106 -0.3(5) . . . . ?
C108 C107 C112 C111 -0.8(5) . . . . ?
C108 C107 C112 C106 179.9(3) . . . . ?
C105 C106 C112 C111 1.2(5) . . . . ?
C105 C106 C112 C107 -179.5(3) . . . . ?
C103 C104 C113 C114 0.3(5) . . . . ?
C103 C104 C113 C105 179.6(4) . . . . ?
C106 C105 C113 C104 -179.7(4) . . . . ?
C106 C105 C113 C114 -0.5(5) . . . . ?
C102 N101 C114 C113 -1.1(5) . . . . ?
Cu1 N101 C114 C113 175.7(3) . . . . ?
C102 N101 C114 C111 179.2(3) . . . . ?
Cu1 N101 C114 C111 -4.0(4) . . . . ?
C104 C113 C114 N101 1.0(5) . . . . ?
C105 C113 C114 N101 -178.3(3) . . . . ?
C104 C113 C114 C111 -179.4(3) . . . . ?
C105 C113 C114 C111 1.3(5) . . . . ?
N110 C111 C114 N101 -1.1(5) . . . . ?
C112 C111 C114 N101 178.7(3) . . . . ?
N110 C111 C114 C113 179.2(3) . . . . ?
C112 C111 C114 C113 -0.9(5) . . . . ?
N301 Cu2 N201 C202 134.7(11) . . . . ?
N210 Cu2 N201 C202 179.0(3) . . . . ?
N310 Cu2 N201 C202 66.8(3) . . . . ?
Cl3 Cu2 N201 C202 -58.8(3) . . . . ?
N301 Cu2 N201 C211 -47.0(13) . . . . ?
N210 Cu2 N201 C211 -2.7(2) . . . . ?
N310 Cu2 N201 C211 -114.9(2) . . . . ?
Cl3 Cu2 N201 C211 119.6(2) . . . . ?
C211 N201 C202 C203 1.1(6) . . . . ?
Cu2 N201 C202 C203 179.4(3) . . . . ?
N201 C202 C203 C204 -1.3(7) . . . . ?
C202 C203 C204 C212 0.0(7) . . . . ?
C212 C205 C206 C213 3.0(10) . . . . ?
C213 C207 C208 C209 -1.3(7) . . . . ?
C207 C208 C209 N210 0.5(7) . . . . ?
C208 C209 N210 C214 0.4(6) . . . . ?
C208 C209 N210 Cu2 -174.4(3) . . . . ?
N301 Cu2 N210 C209 -5.6(4) . . . . ?
N201 Cu2 N210 C209 178.8(4) . . . . ?
N310 Cu2 N210 C209 -87.9(4) . . . . ?
Cl3 Cu2 N210 C209 90.9(3) . . . . ?
N301 Cu2 N210 C214 179.2(2) . . . . ?
N201 Cu2 N210 C214 3.7(2) . . . . ?
N310 Cu2 N210 C214 97.0(2) . . . . ?
Cl3 Cu2 N210 C214 -84.2(3) . . . . ?
C202 N201 C211 C212 0.3(5) . . . . ?
Cu2 N201 C211 C212 -178.2(3) . . . . ?
C202 N201 C211 C214 179.8(3) . . . . ?
Cu2 N201 C211 C214 1.3(4) . . . . ?
C203 C204 C212 C211 1.3(7) . . . . ?
C203 C204 C212 C205 -179.0(5) . . . . ?
N201 C211 C212 C204 -1.5(6) . . . . ?
C214 C211 C212 C204 179.0(4) . . . . ?
N201 C211 C212 C205 178.8(4) . . . . ?
C214 C211 C212 C205 -0.7(6) . . . . ?
C206 C205 C212 C204 178.5(6) . . . . ?
C206 C205 C212 C211 -1.8(8) . . . . ?
C208 C207 C213 C214 1.3(7) . . . . ?
C208 C207 C213 C206 -178.7(5) . . . . ?
C205 C206 C213 C214 -1.5(8) . . . . ?
C205 C206 C213 C207 178.4(6) . . . . ?
C209 N210 C214 C213 -0.3(6) . . . . ?
Cu2 N210 C214 C213 175.5(3) . . . . ?
C209 N210 C214 C211 -179.9(3) . . . . ?
Cu2 N210 C214 C211 -4.1(4) . . . . ?
C207 C213 C214 N210 -0.5(6) . . . . ?
C206 C213 C214 N210 179.5(4) . . . . ?
C207 C213 C214 C211 179.1(4) . . . . ?
C206 C213 C214 C211 -0.9(6) . . . . ?
N201 C211 C214 N210 2.1(5) . . . . ?
C212 C211 C214 N210 -178.4(3) . . . . ?
N201 C211 C214 C213 -177.5(3) . . . . ?
C212 C211 C214 C213 2.0(6) . . . . ?
N201 Cu2 N301 C302 114.5(11) . . . . ?
N210 Cu2 N301 C302 70.8(3) . . . . ?
N310 Cu2 N301 C302 -176.8(3) . . . . ?
Cl3 Cu2 N301 C302 -52.0(3) . . . . ?
N201 Cu2 N301 C314 -64.5(12) . . . . ?
N210 Cu2 N301 C314 -108.2(2) . . . . ?
N310 Cu2 N301 C314 4.2(2) . . . . ?
Cl3 Cu2 N301 C314 129.0(2) . . . . ?
C314 N301 C302 C303 1.4(6) . . . . ?
Cu2 N301 C302 C303 -177.6(3) . . . . ?
N301 C302 C303 C304 -0.1(7) . . . . ?
C302 C303 C304 C313 -1.9(7) . . . . ?
C313 C305 C306 C312 0.5(5) . . . . ?
C312 C307 C308 C309 0.6(5) . . . . ?
C307 C308 C309 N310 -0.4(5) . . . . ?
C308 C309 N310 C311 0.0(5) . . . . ?
C308 C309 N310 Cu2 -178.6(2) . . . . ?
N301 Cu2 N310 C309 175.7(3) . . . . ?
N201 Cu2 N310 C309 -10.3(3) . . . . ?
N210 Cu2 N310 C309 -93.2(3) . . . . ?
Cl3 Cu2 N310 C309 88.1(3) . . . . ?
N301 Cu2 N310 C311 -3.1(2) . . . . ?
N201 Cu2 N310 C311 170.9(2) . . . . ?
N210 Cu2 N310 C311 88.1(2) . . . . ?
Cl3 Cu2 N310 C311 -90.7(2) . . . . ?
C309 N310 C311 C312 0.1(4) . . . . ?
Cu2 N310 C311 C312 179.0(2) . . . . ?
C309 N310 C311 C314 -177.5(3) . . . . ?
Cu2 N310 C311 C314 1.5(3) . . . . ?
N310 C311 C312 C307 0.1(5) . . . . ?
C314 C311 C312 C307 177.6(3) . . . . ?
N310 C311 C312 C306 -179.1(3) . . . . ?
C314 C311 C312 C306 -1.6(4) . . . . ?
C308 C307 C312 C311 -0.5(5) . . . . ?
C308 C307 C312 C306 178.7(3) . . . . ?
C305 C306 C312 C311 0.7(5) . . . . ?
C305 C306 C312 C307 -178.4(3) . . . . ?
C303 C304 C313 C314 2.5(6) . . . . ?
C303 C304 C313 C305 -175.3(4) . . . . ?
C306 C305 C313 C314 -0.8(5) . . . . ?
C306 C305 C313 C304 177.0(4) . . . . ?
C302 N301 C314 C313 -0.7(5) . . . . ?
Cu2 N301 C314 C313 178.4(3) . . . . ?
C302 N301 C314 C311 176.1(3) . . . . ?
Cu2 N301 C314 C311 -4.8(4) . . . . ?
C304 C313 C314 N301 -1.3(5) . . . . ?
C305 C313 C314 N301 176.6(3) . . . . ?
C304 C313 C314 C311 -178.0(3) . . . . ?
C305 C313 C314 C311 -0.1(5) . . . . ?
N310 C311 C314 N301 2.1(4) . . . . ?
C312 C311 C314 N301 -175.6(3) . . . . ?
N310 C311 C314 C313 179.0(3) . . . . ?
C312 C311 C314 C313 1.3(5) . . . . ?
C20 C15 C16 N25 179.4(3) . . . . ?
S21 C15 C16 N25 3.9(5) . . . . ?
C20 C15 C16 C17 0.2(5) . . . . ?
S21 C15 C16 C17 -175.3(3) . . . . ?
N25 C16 C17 C18 -180.0(4) . . . . ?
C15 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -0.4(7) . . . . ?
C18 C19 C20 C15 -0.1(6) . . . . ?
C16 C15 C20 C19 0.2(6) . . . . ?
S21 C15 C20 C19 175.9(3) . . . . ?
C20 C15 S21 O24 14.2(4) . . . . ?
C16 C15 S21 O24 -170.1(4) . . . . ?
C20 C15 S21 O22 135.9(3) . . . . ?
C16 C15 S21 O22 -48.4(4) . . . . ?
C20 C15 S21 O23 -109.7(3) . . . . ?
C16 C15 S21 O23 66.0(4) . . . . ?
C120 C115 C116 N125 177.7(5) . . . . ?
S121 C115 C116 N125 -2.7(7) . . . . ?
C120 C115 C116 C117 -0.4(6) . . . . ?
S121 C115 C116 C117 179.3(3) . . . . ?
N125 C116 C117 C118 -177.3(6) . . . . ?
C115 C116 C117 C118 0.9(8) . . . . ?
C116 C117 C118 C119 -0.4(9) . . . . ?
C117 C118 C119 C120 -0.6(9) . . . . ?
C118 C119 C120 N5B 179.9(8) . . . . ?
C118 C119 C120 C115 1.1(7) . . . . ?
C116 C115 C120 N5B -179.4(8) . . . . ?
S121 C115 C120 N5B 0.9(9) . . . . ?
C116 C115 C120 C119 -0.6(7) . . . . ?
S121 C115 C120 C119 179.7(4) . . . . ?
C120 C115 S121 O123 -102.1(7) . . . . ?
C116 C115 S121 O123 78.3(7) . . . . ?
C120 C115 S121 O22B -45.4(7) . . . . ?
C116 C115 S121 O22B 134.9(7) . . . . ?
C120 C115 S121 O122 121.1(6) . . . . ?
C116 C115 S121 O122 -58.5(6) . . . . ?
C120 C115 S121 O23B 89.1(11) . . . . ?
C116 C115 S121 O23B -90.5(11) . . . . ?
C120 C115 S121 O124 15.9(6) . . . . ?
C116 C115 S121 O124 -163.8(6) . . . . ?
C120 C115 S121 O24B -156.4(8) . . . . ?
C116 C115 S121 O24B 23.9(8) . . . . ?
