#------------------------------------------------------------------------------
#$Date: 2021-10-21 10:56:18 +0300 (Thu, 21 Oct 2021) $
#$Revision: 270054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565028.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_1565028
loop_
_publ_author_name
'Kumar, Priyaranjan'
'Butcher, Ray J.'
'Patra, Ashis K.'
_publ_section_title
;
 Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine
 and saccharin: Structures, reactivity, binding interactions with
 biomolecules and DNA damage activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119532
_journal_paper_doi               10.1016/j.ica.2020.119532
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C43 H24 Cu N9 O3 S, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C43 H32 Cl Cu N9 O11 S'
_chemical_formula_weight         981.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.4270(10)
_cell_angle_beta                 110.2250(10)
_cell_angle_gamma                91.926(2)
_cell_formula_units_Z            4
_cell_length_a                   15.0777(7)
_cell_length_b                   15.1926(8)
_cell_length_c                   19.7389(9)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.37
_cell_volume                     4073.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         20230
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+3.5851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13519
_reflns_number_total             20230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-506-119532.cif
_cod_data_source_block           3
_cod_database_code               1565028
_shelx_shelxl_version_number     2014/7
_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.
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.18997(2) 0.32048(2) 0.76530(2) 0.01678(9) Uani 1 1 d . . . . .
S1A S 0.39483(5) 0.28987(5) 0.87865(4) 0.01890(15) Uani 1 1 d . . . . .
O1A O 0.40641(14) 0.21209(14) 0.82478(11) 0.0285(5) Uani 1 1 d . . . . .
O2A O 0.36154(14) 0.26885(14) 0.93335(11) 0.0263(5) Uani 1 1 d . . . . .
O3A O 0.34354(15) 0.50104(15) 0.82180(13) 0.0333(5) Uani 1 1 d . . . . .
N1A N 0.32773(16) 0.35760(16) 0.83640(12) 0.0182(5) Uani 1 1 d . . . . .
N2A N 0.14667(16) 0.30448(16) 0.84758(12) 0.0175(5) Uani 1 1 d . . . . .
N3A N 0.18192(16) 0.17522(16) 0.74464(12) 0.0187(5) Uani 1 1 d . . . . .
N4A N 0.12416(16) 0.08833(17) 0.98360(13) 0.0232(5) Uani 1 1 d . . . . .
N5A N 0.15880(16) -0.04982(16) 0.87327(13) 0.0231(5) Uani 1 1 d . . . . .
N6A N 0.06068(15) 0.34568(15) 0.70017(12) 0.0165(5) Uani 1 1 d . . . . .
N7A N 0.22239(15) 0.33090(16) 0.67737(12) 0.0174(5) Uani 1 1 d . . . . .
N8A N -0.09224(16) 0.39501(16) 0.45688(13) 0.0197(5) Uani 1 1 d . . . . .
N9A N 0.08342(16) 0.38569(15) 0.43521(12) 0.0185(5) Uani 1 1 d . . . . .
C1A C 0.49957(19) 0.36896(19) 0.92137(15) 0.0192(6) Uani 1 1 d . . . . .
C2A C 0.5890(2) 0.3592(2) 0.96799(16) 0.0263(7) Uani 1 1 d . . . . .
H2AA H 0.6015 0.3047 0.9829 0.032 Uiso 1 1 calc R U . . .
C3A C 0.6593(2) 0.4331(2) 0.99184(17) 0.0299(7) Uani 1 1 d . . . . .
H3AA H 0.7222 0.4288 1.0231 0.036 Uiso 1 1 calc R U . . .
C4A C 0.6400(2) 0.5130(2) 0.97112(17) 0.0315(8) Uani 1 1 d . . . . .
H4AA H 0.6896 0.5627 0.9887 0.038 Uiso 1 1 calc R U . . .
C5A C 0.5499(2) 0.5217(2) 0.92535(17) 0.0268(7) Uani 1 1 d . . . . .
H5AA H 0.5367 0.5768 0.9117 0.032 Uiso 1 1 calc R U . . .
C6A C 0.47906(19) 0.4478(2) 0.89987(15) 0.0196(6) Uani 1 1 d . . . . .
C7A C 0.3772(2) 0.4408(2) 0.84938(15) 0.0209(6) Uani 1 1 d . . . . .
C8A C 0.12707(19) 0.3708(2) 0.89676(15) 0.0194(6) Uani 1 1 d . . . . .
H8AA H 0.1267 0.4309 0.8906 0.023 Uiso 1 1 calc R U . . .
C9A C 0.1072(2) 0.3551(2) 0.95678(16) 0.0236(6) Uani 1 1 d . . . . .
H9AA H 0.0919 0.4034 0.9902 0.028 Uiso 1 1 calc R U . . .
C10A C 0.1098(2) 0.2693(2) 0.96730(16) 0.0227(6) Uani 1 1 d . . . . .
H10A H 0.0982 0.2581 1.0089 0.027 Uiso 1 1 calc R U . . .
C11A C 0.12971(19) 0.19841(19) 0.91615(15) 0.0186(6) Uani 1 1 d . . . . .
C12A C 0.14666(18) 0.21866(19) 0.85617(15) 0.0173(6) Uani 1 1 d . . . . .
C13A C 0.16626(18) 0.14846(19) 0.80068(15) 0.0171(6) Uani 1 1 d . . . . .
C14A C 0.16820(19) 0.0587(2) 0.80513(15) 0.0199(6) Uani 1 1 d . . . . .
C15A C 0.1874(2) -0.0057(2) 0.74950(16) 0.0242(6) Uani 1 1 d . . . . .
H15A H 0.1887 -0.0679 0.7503 0.029 Uiso 1 1 calc R U . . .
C16A C 0.2044(2) 0.0223(2) 0.69354(17) 0.0265(7) Uani 1 1 d . . . . .
H16A H 0.2185 -0.0203 0.6556 0.032 Uiso 1 1 calc R U . . .
C17A C 0.2008(2) 0.1134(2) 0.69301(16) 0.0234(6) Uani 1 1 d . . . . .
H17A H 0.2124 0.1319 0.6540 0.028 Uiso 1 1 calc R U . . .
C18A C 0.13480(19) 0.1053(2) 0.92367(15) 0.0201(6) Uani 1 1 d . . . . .
C19A C 0.15296(19) 0.03540(19) 0.86833(15) 0.0200(6) Uani 1 1 d . . . . .
C20A C 0.1299(2) 0.0015(2) 0.98893(17) 0.0252(7) Uani 1 1 d . . . . .
C21A C 0.1179(2) -0.0211(2) 1.05120(18) 0.0316(8) Uani 1 1 d . . . . .
H21A H 0.1062 0.0246 1.0887 0.038 Uiso 1 1 calc R U . . .
C22A C 0.1231(2) -0.1084(2) 1.05689(19) 0.0368(9) Uani 1 1 d . . . . .
H22A H 0.1138 -0.1235 1.0981 0.044 Uiso 1 1 calc R U . . .
C23A C 0.1421(2) -0.1768(2) 1.0027(2) 0.0379(9) Uani 1 1 d . . . . .
H23A H 0.1468 -0.2369 1.0084 0.045 Uiso 1 1 calc R U . . .
C24A C 0.1539(2) -0.1577(2) 0.94247(19) 0.0324(8) Uani 1 1 d . . . . .
H24A H 0.1662 -0.2046 0.9061 0.039 Uiso 1 1 calc R U . . .
C25A C 0.1477(2) -0.0680(2) 0.93364(17) 0.0252(7) Uani 1 1 d . . . . .
C26A C -0.0212(2) 0.34726(19) 0.71208(16) 0.0209(6) Uani 1 1 d . . . . .
H26A H -0.0222 0.3386 0.7579 0.025 Uiso 1 1 calc R U . . .
C27A C -0.1052(2) 0.3611(2) 0.65967(16) 0.0238(6) Uani 1 1 d . . . . .
H27A H -0.1624 0.3621 0.6699 0.029 Uiso 1 1 calc R U . . .
C28A C -0.1051(2) 0.3734(2) 0.59349(16) 0.0213(6) Uani 1 1 d . . . . .
H28A H -0.1620 0.3830 0.5574 0.026 Uiso 1 1 calc R U . . .
C29A C -0.01994(19) 0.37166(18) 0.57924(14) 0.0170(6) Uani 1 1 d . . . . .
C30A C 0.06061(19) 0.35729(18) 0.63409(14) 0.0156(5) Uani 1 1 d . . . . .
C31A C 0.14931(18) 0.34955(18) 0.62184(14) 0.0154(6) Uani 1 1 d . . . . .
C32A C 0.15707(19) 0.35789(18) 0.55537(14) 0.0158(6) Uani 1 1 d . . . . .
C33A C 0.2436(2) 0.34376(19) 0.54561(15) 0.0196(6) Uani 1 1 d . . . . .
H33A H 0.2518 0.3488 0.5011 0.024 Uiso 1 1 calc R U . . .
C34A C 0.3166(2) 0.3225(2) 0.60121(16) 0.0218(6) Uani 1 1 d . . . . .
H34A H 0.3752 0.3110 0.5949 0.026 Uiso 1 1 calc R U . . .
C35A C 0.30410(19) 0.3178(2) 0.66685(16) 0.0207(6) Uani 1 1 d . . . . .
H35A H 0.3557 0.3048 0.7056 0.025 Uiso 1 1 calc R U . . .
C36A C -0.01432(19) 0.38235(18) 0.50891(15) 0.0185(6) Uani 1 1 d . . . . .
C37A C 0.07439(19) 0.37633(18) 0.49749(15) 0.0168(6) Uani 1 1 d . . . . .
C38A C -0.0848(2) 0.40121(18) 0.39171(15) 0.0195(6) Uani 1 1 d . . . . .
C39A C -0.1660(2) 0.4111(2) 0.33275(16) 0.0271(7) Uani 1 1 d . . . . .
H39A H -0.2258 0.4130 0.3388 0.033 Uiso 1 1 calc R U . . .
C40A C -0.1591(2) 0.4180(2) 0.26710(17) 0.0294(7) Uani 1 1 d . . . . .
H40A H -0.2143 0.4239 0.2275 0.035 Uiso 1 1 calc R U . . .
C41A C -0.0700(2) 0.4163(2) 0.25766(16) 0.0270(7) Uani 1 1 d . . . . .
H41A H -0.0661 0.4216 0.2118 0.032 Uiso 1 1 calc R U . . .
C42A C 0.0096(2) 0.4073(2) 0.31320(15) 0.0244(7) Uani 1 1 d . . . . .
H42A H 0.0689 0.4073 0.3064 0.029 Uiso 1 1 calc R U . . .
C43A C 0.0042(2) 0.39790(19) 0.38136(15) 0.0193(6) Uani 1 1 d . . . . .
Cu2 Cu 0.64836(2) 0.84579(2) 0.70189(2) 0.01775(9) Uani 1 1 d . . . . .
S1B S 0.45039(5) 0.70053(5) 0.62797(4) 0.02048(16) Uani 1 1 d . . . . .
O1B O 0.46307(15) 0.65529(15) 0.68613(11) 0.0295(5) Uani 1 1 d . . . . .
O2B O 0.39167(15) 0.77304(14) 0.63117(12) 0.0283(5) Uani 1 1 d . . . . .
O3B O 0.63425(14) 0.69902(14) 0.54600(11) 0.0263(5) Uani 1 1 d . . . . .
N1B N 0.55185(16) 0.73594(16) 0.62550(12) 0.0196(5) Uani 1 1 d . . . . .
N2B N 0.67605(16) 0.88445(16) 0.62169(12) 0.0184(5) Uani 1 1 d . . . . .
N3B N 0.79278(16) 0.82602(15) 0.73131(12) 0.0186(5) Uani 1 1 d . . . . .
N4B N 0.91212(17) 0.88441(16) 0.50907(13) 0.0209(5) Uani 1 1 d . . . . .
N5B N 1.03749(16) 0.82476(16) 0.62837(13) 0.0210(5) Uani 1 1 d . . . . .
N6B N 0.63469(16) 0.97627(15) 0.75833(12) 0.0173(5) Uani 1 1 d . . . . .
N7B N 0.63796(16) 0.81847(16) 0.79255(12) 0.0179(5) Uani 1 1 d . . . . .
N8B N 0.61780(17) 1.13380(18) 0.99639(14) 0.0266(6) Uani 1 1 d . . . . .
N9B N 0.61764(16) 0.96323(18) 1.03047(13) 0.0246(6) Uani 1 1 d . . . . .
C1B C 0.4079(2) 0.61996(19) 0.53891(15) 0.0188(6) Uani 1 1 d . . . . .
C2B C 0.3246(2) 0.5595(2) 0.50442(17) 0.0235(6) Uani 1 1 d . . . . .
H2BA H 0.2802 0.5559 0.5283 0.028 Uiso 1 1 calc R U . . .
C3B C 0.3093(2) 0.5041(2) 0.43270(17) 0.0265(7) Uani 1 1 d . . . . .
H3BA H 0.2527 0.4617 0.4065 0.032 Uiso 1 1 calc R U . . .
C4B C 0.3751(2) 0.5096(2) 0.39860(17) 0.0280(7) Uani 1 1 d . . . . .
H4BA H 0.3618 0.4723 0.3489 0.034 Uiso 1 1 calc R U . . .
C5B C 0.4600(2) 0.5687(2) 0.43569(16) 0.0253(7) Uani 1 1 d . . . . .
H5BA H 0.5058 0.5711 0.4129 0.030 Uiso 1 1 calc R U . . .
C6B C 0.4755(2) 0.62407(19) 0.50713(15) 0.0193(6) Uani 1 1 d . . . . .
C7B C 0.5624(2) 0.68928(19) 0.55935(15) 0.0200(6) Uani 1 1 d . . . . .
C8B C 0.6134(2) 0.9103(2) 0.56605(15) 0.0222(6) Uani 1 1 d . . . . .
H8BA H 0.5514 0.9180 0.5668 0.027 Uiso 1 1 calc R U . . .
C9B C 0.6351(2) 0.9264(2) 0.50732(16) 0.0241(7) Uani 1 1 d . . . . .
H9BA H 0.5885 0.9442 0.4683 0.029 Uiso 1 1 calc R U . . .
C10B C 0.7249(2) 0.9165(2) 0.50593(16) 0.0224(6) Uani 1 1 d . . . . .
H10B H 0.7412 0.9282 0.4663 0.027 Uiso 1 1 calc R U . . .
C11B C 0.79174(19) 0.88901(19) 0.56340(15) 0.0182(6) Uani 1 1 d . . . . .
C12B C 0.76401(19) 0.87328(18) 0.62033(15) 0.0167(6) Uani 1 1 d . . . . .
C13B C 0.82814(19) 0.84214(18) 0.68093(15) 0.0170(6) Uani 1 1 d . . . . .
C14B C 0.9209(2) 0.83064(18) 0.68574(15) 0.0184(6) Uani 1 1 d . . . . .
C15B C 0.9800(2) 0.8041(2) 0.74704(16) 0.0223(6) Uani 1 1 d . . . . .
H15B H 1.0443 0.7965 0.7528 0.027 Uiso 1 1 calc R U . . .
C16B C 0.9447(2) 0.7889(2) 0.79874(16) 0.0236(6) Uani 1 1 d . . . . .
H16B H 0.9843 0.7712 0.8410 0.028 Uiso 1 1 calc R U . . .
C17B C 0.8505(2) 0.7997(2) 0.78897(15) 0.0219(6) Uani 1 1 d . . . . .
H17B H 0.8262 0.7878 0.8247 0.026 Uiso 1 1 calc R U . . .
C18B C 0.88768(19) 0.87287(18) 0.56538(15) 0.0179(6) Uani 1 1 d . . . . .
C19B C 0.95114(19) 0.84370(19) 0.62593(15) 0.0192(6) Uani 1 1 d . . . . .
C20B C 1.0006(2) 0.8671(2) 0.51203(16) 0.0229(6) Uani 1 1 d . . . . .
C21B C 1.0327(2) 0.8804(2) 0.45524(17) 0.0269(7) Uani 1 1 d . . . . .
H21B H 0.9924 0.9019 0.4155 0.032 Uiso 1 1 calc R U . . .
C22B C 1.1214(2) 0.8621(2) 0.45784(18) 0.0302(7) Uani 1 1 d . . . . .
H22B H 1.1429 0.8722 0.4201 0.036 Uiso 1 1 calc R U . . .
C23B C 1.1822(2) 0.8285(2) 0.51562(18) 0.0301(7) Uani 1 1 d . . . . .
H23B H 1.2430 0.8145 0.5153 0.036 Uiso 1 1 calc R U . . .
C24B C 1.1546(2) 0.8160(2) 0.57169(17) 0.0257(7) Uani 1 1 d . . . . .
H24B H 1.1963 0.7940 0.6105 0.031 Uiso 1 1 calc R U . . .
C25B C 1.0636(2) 0.8358(2) 0.57190(16) 0.0228(6) Uani 1 1 d . . . . .
C26B C 0.6390(2) 1.0549(2) 0.74083(16) 0.0224(6) Uani 1 1 d . . . . .
H26B H 0.6425 1.0537 0.6935 0.027 Uiso 1 1 calc R U . . .
C27B C 0.6384(2) 1.1387(2) 0.78891(17) 0.0265(7) Uani 1 1 d . . . . .
H27B H 0.6425 1.1936 0.7748 0.032 Uiso 1 1 calc R U . . .
C28B C 0.6318(2) 1.1416(2) 0.85697(17) 0.0266(7) Uani 1 1 d . . . . .
H28B H 0.6306 1.1985 0.8902 0.032 Uiso 1 1 calc R U . . .
C29B C 0.6269(2) 1.0601(2) 0.87694(15) 0.0205(6) Uani 1 1 d . . . . .
C30B C 0.62999(18) 0.97941(19) 0.82638(15) 0.0165(6) Uani 1 1 d . . . . .
C31B C 0.63174(18) 0.89266(19) 0.84466(15) 0.0176(6) Uani 1 1 d . . . . .
C32B C 0.63101(19) 0.8876(2) 0.91396(15) 0.0192(6) Uani 1 1 d . . . . .
C33B C 0.6392(2) 0.8030(2) 0.93009(16) 0.0232(6) Uani 1 1 d . . . . .
H33B H 0.6387 0.7970 0.9768 0.028 Uiso 1 1 calc R U . . .
C34B C 0.6478(2) 0.7284(2) 0.87741(16) 0.0240(6) Uani 1 1 d . . . . .
H34B H 0.6549 0.6707 0.8878 0.029 Uiso 1 1 calc R U . . .
C35B C 0.6461(2) 0.7385(2) 0.80900(16) 0.0220(6) Uani 1 1 d . . . . .
H35B H 0.6510 0.6866 0.7726 0.026 Uiso 1 1 calc R U . . .
C36B C 0.62235(19) 1.0562(2) 0.94904(15) 0.0219(6) Uani 1 1 d . . . . .
C37B C 0.62327(19) 0.9712(2) 0.96679(15) 0.0213(6) Uani 1 1 d . . . . .
C38B C 0.6147(2) 1.1272(2) 1.06302(16) 0.0293(7) Uani 1 1 d . . . . .
C39B C 0.6137(2) 1.2083(3) 1.11744(18) 0.0372(8) Uani 1 1 d . . . . .
H39B H 0.6155 1.2663 1.1077 0.045 Uiso 1 1 calc R U . . .
C40B C 0.6101(2) 1.2007(3) 1.18442(18) 0.0411(10) Uani 1 1 d . . . . .
H40B H 0.6104 1.2546 1.2214 0.049 Uiso 1 1 calc R U . . .
C41B C 0.6058(2) 1.1159(3) 1.19943(18) 0.0412(9) Uani 1 1 d . . . . .
H41B H 0.6021 1.1132 1.2460 0.049 Uiso 1 1 calc R U . . .
C42B C 0.6069(2) 1.0371(3) 1.14887(16) 0.0330(8) Uani 1 1 d . . . . .
H42B H 0.6037 0.9798 1.1597 0.040 Uiso 1 1 calc R U . . .
C43B C 0.6128(2) 1.0416(2) 1.07938(16) 0.0277(7) Uani 1 1 d . . . . .
Cl1 Cl 0.88127(5) 1.11596(6) 0.73830(4) 0.03212(19) Uani 1 1 d . . . . .
O11 O 0.8655(2) 1.04334(18) 0.76791(15) 0.0595(8) Uani 1 1 d . . . . .
O12 O 0.95330(18) 1.1007(3) 0.70713(15) 0.0783(11) Uani 1 1 d . . . . .
O13 O 0.90966(19) 1.19992(17) 0.79754(14) 0.0494(7) Uani 1 1 d . . . . .
O14 O 0.79420(16) 1.1208(2) 0.68051(13) 0.0552(8) Uani 1 1 d . . . . .
Cl2 Cl 0.84207(6) 1.55835(5) 0.82401(4) 0.03057(18) Uani 1 1 d . . . . .
O21 O 0.8868(2) 1.47752(19) 0.81456(16) 0.0639(8) Uani 1 1 d . . . . .
O22 O 0.7682(2) 1.5454(2) 0.85156(16) 0.0620(8) Uani 1 1 d . . . . .
O23 O 0.80401(19) 1.58069(19) 0.75454(13) 0.0514(7) Uani 1 1 d . . . . .
O24 O 0.91308(18) 1.63191(17) 0.87845(12) 0.0425(6) Uani 1 1 d . . . . .
O1W O 0.40692(17) 1.11354(17) 0.67558(13) 0.0360(6) Uani 1 1 d D . . . .
H1W1 H 0.447(2) 1.151(2) 0.6716(19) 0.054 Uiso 1 1 d D U . . .
H1W2 H 0.409(3) 1.139(2) 0.7194(13) 0.054 Uiso 1 1 d D U . . .
O2W O 0.41398(18) 0.93749(17) 0.59673(13) 0.0347(5) Uani 1 1 d D . . . .
H2W1 H 0.415(3) 0.8946(17) 0.6165(19) 0.052 Uiso 1 1 d D U . . .
H2W2 H 0.409(3) 0.9835(16) 0.6281(17) 0.052 Uiso 1 1 d D U . . .
O3W O 0.52078(17) 1.23123(18) 0.64354(14) 0.0411(6) Uani 1 1 d D . . . .
H3W1 H 0.558(2) 1.216(2) 0.6193(19) 0.062 Uiso 1 1 d D U . . .
H3W2 H 0.555(2) 1.2796(19) 0.6771(17) 0.062 Uiso 1 1 d D U . . .
O4W O 0.63176(19) 1.1554(2) 0.56011(15) 0.0526(7) Uani 1 1 d D . . . .
H4W1 H 0.625(3) 1.122(3) 0.5176(12) 0.079 Uiso 1 1 d D U . . .
H4W2 H 0.678(2) 1.139(3) 0.5893(18) 0.079 Uiso 1 1 d D U . . .
O5W O 0.89591(19) 1.41898(19) 1.04323(17) 0.0527(7) Uani 1 1 d D . . . .
H5W1 H 0.886(3) 1.394(3) 0.9987(11) 0.079 Uiso 1 1 d D U . . .
H5W2 H 0.9501(18) 1.410(3) 1.0661(19) 0.079 Uiso 1 1 d D U . . .
O6W O 0.8329(3) 1.3418(2) 0.8844(2) 0.0703(9) Uani 1 1 d D . . . .
H6W1 H 0.848(4) 1.298(2) 0.858(3) 0.105 Uiso 1 1 d D U . . .
H6W2 H 0.847(4) 1.386(2) 0.871(3) 0.105 Uiso 1 1 d D U . . .
O7W O 0.4679(4) 0.5026(2) 0.7370(2) 0.0945(13) Uani 1 1 d D . . . .
H7W1 H 0.470(5) 0.549(3) 0.720(3) 0.142 Uiso 1 1 d D U . . .
H7W2 H 0.435(4) 0.522(4) 0.764(3) 0.142 Uiso 1 1 d D U . . .
O8W O 0.6011(3) 1.3792(3) 0.7645(3) 0.1001(14) Uani 1 1 d D . . . .
H8W1 H 0.6597(18) 1.390(5) 0.791(4) 0.150 Uiso 1 1 d D U . . .
H8W2 H 0.588(5) 1.430(3) 0.760(4) 0.150 Uiso 1 1 d D U . . .
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'
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'
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
N7A Cu1 N2A 175.21(9) . .
N7A Cu1 N1A 92.17(9) . .
N2A Cu1 N1A 92.49(9) . .
N7A Cu1 N6A 81.44(9) . .
N2A Cu1 N6A 94.82(9) . .
N1A Cu1 N6A 153.76(9) . .
N7A Cu1 N3A 98.17(9) . .
N2A Cu1 N3A 79.95(9) . .
N1A Cu1 N3A 99.74(9) . .
N6A Cu1 N3A 106.33(9) . .
O2A S1A O1A 115.62(13) . .
O2A S1A N1A 110.53(12) . .
O1A S1A N1A 111.00(12) . .
O2A S1A C1A 111.58(13) . .
O1A S1A C1A 110.54(13) . .
N1A S1A C1A 95.86(13) . .
C7A N1A S1A 112.34(19) . .
C7A N1A Cu1 122.70(19) . .
S1A N1A Cu1 124.75(13) . .
C8A N2A C12A 118.9(2) . .
C8A N2A Cu1 126.12(19) . .
C12A N2A Cu1 114.71(18) . .
C17A N3A C13A 118.4(3) . .
C17A N3A Cu1 130.1(2) . .
C13A N3A Cu1 110.96(17) . .
C18A N4A C20A 116.8(3) . .
C19A N5A C25A 117.0(3) . .
C26A N6A C30A 118.1(2) . .
C26A N6A Cu1 129.36(19) . .
C30A N6A Cu1 112.47(17) . .
C35A N7A C31A 118.4(2) . .
C35A N7A Cu1 127.61(19) . .
C31A N7A Cu1 113.95(17) . .
C36A N8A C38A 117.0(2) . .
C37A N9A C43A 117.0(2) . .
C6A C1A C2A 122.9(3) . .
C6A C1A S1A 107.8(2) . .
C2A C1A S1A 129.3(2) . .
C1A C2A C3A 116.5(3) . .
C1A C2A H2AA 121.7 . .
C3A C2A H2AA 121.7 . .
C4A C3A C2A 121.4(3) . .
C4A C3A H3AA 119.3 . .
C2A C3A H3AA 119.3 . .
C5A C4A C3A 121.1(3) . .
C5A C4A H4AA 119.5 . .
C3A C4A H4AA 119.5 . .
C4A C5A C6A 118.3(3) . .
C4A C5A H5AA 120.9 . .
C6A C5A H5AA 120.9 . .
C1A C6A C5A 119.8(3) . .
C1A C6A C7A 112.4(2) . .
C5A C6A C7A 127.9(3) . .
O3A C7A N1A 124.3(3) . .
O3A C7A C6A 124.0(3) . .
N1A C7A C6A 111.7(2) . .
N2A C8A C9A 122.2(3) . .
N2A C8A H8AA 118.9 . .
C9A C8A H8AA 118.9 . .
C10A C9A C8A 119.4(3) . .
C10A C9A H9AA 120.3 . .
C8A C9A H9AA 120.3 . .
C9A C10A C11A 119.4(3) . .
C9A C10A H10A 120.3 . .
C11A C10A H10A 120.3 . .
C12A C11A C10A 118.0(3) . .
C12A C11A C18A 119.1(3) . .
C10A C11A C18A 122.9(2) . .
N2A C12A C11A 122.0(3) . .
N2A C12A C13A 117.0(2) . .
C11A C12A C13A 121.0(3) . .
N3A C13A C14A 122.6(2) . .
N3A C13A C12A 116.4(2) . .
C14A C13A C12A 121.0(2) . .
C13A C14A C15A 118.0(3) . .
C13A C14A C19A 119.5(3) . .
C15A C14A C19A 122.5(3) . .
C16A C15A C14A 119.0(3) . .
C16A C15A H15A 120.5 . .
C14A C15A H15A 120.5 . .
C15A C16A C17A 119.4(3) . .
C15A C16A H16A 120.3 . .
C17A C16A H16A 120.3 . .
N3A C17A C16A 122.6(3) . .
N3A C17A H17A 118.7 . .
C16A C17A H17A 118.7 . .
N4A C18A C19A 121.5(3) . .
N4A C18A C11A 118.4(3) . .
C19A C18A C11A 120.1(2) . .
N5A C19A C18A 122.0(3) . .
N5A C19A C14A 118.7(3) . .
C18A C19A C14A 119.3(3) . .
N4A C20A C21A 119.4(3) . .
N4A C20A C25A 121.6(3) . .
C21A C20A C25A 119.1(3) . .
C22A C21A C20A 119.8(3) . .
C22A C21A H21A 120.1 . .
C20A C21A H21A 120.1 . .
C21A C22A C23A 121.1(3) . .
C21A C22A H22A 119.5 . .
C23A C22A H22A 119.5 . .
C24A C23A C22A 120.7(3) . .
C24A C23A H23A 119.6 . .
C22A C23A H23A 119.6 . .
C23A C24A C25A 120.1(3) . .
C23A C24A H24A 119.9 . .
C25A C24A H24A 119.9 . .
N5A C25A C24A 119.7(3) . .
N5A C25A C20A 121.1(3) . .
C24A C25A C20A 119.1(3) . .
N6A C26A C27A 122.2(3) . .
N6A C26A H26A 118.9 . .
C27A C26A H26A 118.9 . .
C28A C27A C26A 119.6(3) . .
C28A C27A H27A 120.2 . .
C26A C27A H27A 120.2 . .
C27A C28A C29A 119.4(3) . .
C27A C28A H28A 120.3 . .
C29A C28A H28A 120.3 . .
C30A C29A C28A 117.5(2) . .
C30A C29A C36A 119.8(2) . .
C28A C29A C36A 122.7(2) . .
N6A C30A C29A 123.1(2) . .
N6A C30A C31A 116.1(2) . .
C29A C30A C31A 120.7(2) . .
N7A C31A C32A 122.7(2) . .
N7A C31A C30A 116.1(2) . .
C32A C31A C30A 121.2(2) . .
C31A C32A C33A 117.8(2) . .
C31A C32A C37A 119.5(2) . .
C33A C32A C37A 122.6(2) . .
C34A C33A C32A 119.2(2) . .
C34A C33A H33A 120.4 . .
C32A C33A H33A 120.4 . .
C33A C34A C35A 119.5(3) . .
C33A C34A H34A 120.2 . .
C35A C34A H34A 120.2 . .
N7A C35A C34A 122.3(3) . .
N7A C35A H35A 118.8 . .
C34A C35A H35A 118.8 . .
N8A C36A C37A 121.8(2) . .
N8A C36A C29A 118.9(2) . .
C37A C36A C29A 119.3(2) . .
N9A C37A C36A 121.8(2) . .
N9A C37A C32A 118.7(2) . .
C36A C37A C32A 119.5(2) . .
N8A C38A C39A 119.9(3) . .
N8A C38A C43A 121.1(2) . .
C39A C38A C43A 119.0(3) . .
C40A C39A C38A 120.4(3) . .
C40A C39A H39A 119.8 . .
C38A C39A H39A 119.8 . .
C39A C40A C41A 120.4(3) . .
C39A C40A H40A 119.8 . .
C41A C40A H40A 119.8 . .
C42A C41A C40A 120.9(3) . .
C42A C41A H41A 119.6 . .
C40A C41A H41A 119.6 . .
C41A C42A C43A 120.0(3) . .
C41A C42A H42A 120.0 . .
C43A C42A H42A 120.0 . .
N9A C43A C42A 119.4(3) . .
N9A C43A C38A 121.3(2) . .
C42A C43A C38A 119.4(3) . .
N2B Cu2 N7B 171.72(10) . .
N2B Cu2 N1B 92.31(9) . .
N7B Cu2 N1B 95.60(9) . .
N2B Cu2 N6B 95.08(9) . .
N7B Cu2 N6B 81.21(9) . .
N1B Cu2 N6B 133.55(9) . .
N2B Cu2 N3B 80.63(9) . .
N7B Cu2 N3B 93.70(9) . .
N1B Cu2 N3B 115.70(9) . .
N6B Cu2 N3B 110.75(9) . .
O2B S1B O1B 113.85(13) . .
O2B S1B N1B 111.29(13) . .
O1B S1B N1B 111.74(13) . .
O2B S1B C1B 111.50(13) . .
O1B S1B C1B 110.46(13) . .
N1B S1B C1B 96.79(13) . .
C7B N1B S1B 111.31(19) . .
C7B N1B Cu2 121.96(18) . .
S1B N1B Cu2 126.33(13) . .
C8B N2B C12B 118.6(2) . .
C8B N2B Cu2 125.79(19) . .
C12B N2B Cu2 115.18(18) . .
C17B N3B C13B 118.1(2) . .
C17B N3B Cu2 130.60(19) . .
C13B N3B Cu2 111.31(17) . .
C18B N4B C20B 116.5(2) . .
C19B N5B C25B 117.2(2) . .
C26B N6B C30B 117.8(2) . .
C26B N6B Cu2 129.80(19) . .
C30B N6B Cu2 112.05(18) . .
C35B N7B C31B 118.8(2) . .
C35B N7B Cu2 126.53(19) . .
C31B N7B Cu2 114.33(18) . .
C36B N8B C38B 116.2(3) . .
C37B N9B C43B 116.3(3) . .
C6B C1B C2B 123.3(3) . .
C6B C1B S1B 107.6(2) . .
C2B C1B S1B 129.1(2) . .
C1B C2B C3B 116.3(3) . .
C1B C2B H2BA 121.9 . .
C3B C2B H2BA 121.9 . .
C4B C3B C2B 121.2(3) . .
C4B C3B H3BA 119.4 . .
C2B C3B H3BA 119.4 . .
C5B C4B C3B 121.3(3) . .
C5B C4B H4BA 119.4 . .
C3B C4B H4BA 119.4 . .
C6B C5B C4B 117.6(3) . .
C6B C5B H5BA 121.2 . .
C4B C5B H5BA 121.2 . .
C1B C6B C5B 120.2(3) . .
C1B C6B C7B 112.1(2) . .
C5B C6B C7B 127.6(3) . .
O3B C7B N1B 124.0(3) . .
O3B C7B C6B 124.0(3) . .
N1B C7B C6B 112.0(2) . .
N2B C8B C9B 122.5(3) . .
N2B C8B H8BA 118.8 . .
C9B C8B H8BA 118.8 . .
C10B C9B C8B 119.4(3) . .
C10B C9B H9BA 120.3 . .
C8B C9B H9BA 120.3 . .
C9B C10B C11B 119.2(3) . .
C9B C10B H10B 120.4 . .
C11B C10B H10B 120.4 . .
C12B C11B C10B 117.9(3) . .
C12B C11B C18B 118.7(2) . .
C10B C11B C18B 123.4(2) . .
N2B C12B C11B 122.4(2) . .
N2B C12B C13B 116.2(2) . .
C11B C12B C13B 121.4(2) . .
N3B C13B C14B 122.9(2) . .
N3B C13B C12B 116.4(2) . .
C14B C13B C12B 120.7(2) . .
C13B C14B C15B 117.8(3) . .
C13B C14B C19B 119.1(2) . .
C15B C14B C19B 123.1(3) . .
C16B C15B C14B 119.4(3) . .
C16B C15B H15B 120.3 . .
C14B C15B H15B 120.3 . .
C15B C16B C17B 119.3(3) . .
C15B C16B H16B 120.3 . .
C17B C16B H16B 120.3 . .
N3B C17B C16B 122.5(3) . .
N3B C17B H17B 118.8 . .
C16B C17B H17B 118.8 . .
N4B C18B C19B 122.1(3) . .
N4B C18B C11B 118.2(2) . .
C19B C18B C11B 119.7(2) . .
N5B C19B C18B 121.6(3) . .
N5B C19B C14B 118.1(3) . .
C18B C19B C14B 120.3(2) . .
N4B C20B C21B 119.8(3) . .
N4B C20B C25B 121.4(3) . .
C21B C20B C25B 118.9(3) . .
C22B C21B C20B 119.8(3) . .
C22B C21B H21B 120.1 . .
C20B C21B H21B 120.1 . .
C21B C22B C23B 121.2(3) . .
C21B C22B H22B 119.4 . .
C23B C22B H22B 119.4 . .
C24B C23B C22B 120.8(3) . .
C24B C23B H23B 119.6 . .
C22B C23B H23B 119.6 . .
C23B C24B C25B 119.7(3) . .
C23B C24B H24B 120.1 . .
C25B C24B H24B 120.1 . .
N5B C25B C24B 119.4(3) . .
N5B C25B C20B 121.1(3) . .
C24B C25B C20B 119.6(3) . .
N6B C26B C27B 122.6(3) . .
N6B C26B H26B 118.7 . .
C27B C26B H26B 118.7 . .
C28B C27B C26B 119.6(3) . .
C28B C27B H27B 120.2 . .
C26B C27B H27B 120.2 . .
C27B C28B C29B 119.2(3) . .
C27B C28B H28B 120.4 . .
C29B C28B H28B 120.4 . .
C30B C29B C28B 117.7(3) . .
C30B C29B C36B 118.8(3) . .
C28B C29B C36B 123.4(3) . .
N6B C30B C29B 123.1(3) . .
N6B C30B C31B 115.6(2) . .
C29B C30B C31B 121.3(2) . .
N7B C31B C32B 122.2(3) . .
N7B C31B C30B 116.8(2) . .
C32B C31B C30B 121.0(3) . .
C31B C32B C33B 118.2(3) . .
C31B C32B C37B 118.6(3) . .
C33B C32B C37B 123.2(2) . .
C34B C33B C32B 119.1(3) . .
C34B C33B H33B 120.4 . .
C32B C33B H33B 120.4 . .
C33B C34B C35B 119.3(3) . .
C33B C34B H34B 120.4 . .
C35B C34B H34B 120.4 . .
N7B C35B C34B 122.4(3) . .
N7B C35B H35B 118.8 . .
C34B C35B H35B 118.8 . .
N8B C36B C37B 121.9(3) . .
N8B C36B C29B 118.2(3) . .
C37B C36B C29B 119.9(3) . .
N9B C37B C36B 122.5(3) . .
N9B C37B C32B 117.2(3) . .
C36B C37B C32B 120.3(2) . .
N8B C38B C43B 121.5(3) . .
N8B C38B C39B 119.0(3) . .
C43B C38B C39B 119.5(3) . .
C40B C39B C38B 118.5(4) . .
C40B C39B H39B 120.7 . .
C38B C39B H39B 120.7 . .
C39B C40B C41B 121.7(3) . .
C39B C40B H40B 119.2 . .
C41B C40B H40B 119.2 . .
C42B C41B C40B 121.4(3) . .
C42B C41B H41B 119.3 . .
C40B C41B H41B 119.3 . .
C41B C42B C43B 119.1(4) . .
C41B C42B H42B 120.5 . .
C43B C42B H42B 120.5 . .
N9B C43B C38B 121.4(3) . .
N9B C43B C42B 118.7(3) . .
C38B C43B C42B 119.8(3) . .
O11 Cl1 O12 111.2(2) . .
O11 Cl1 O14 108.31(18) . .
O12 Cl1 O14 108.95(16) . .
O11 Cl1 O13 108.77(16) . .
O12 Cl1 O13 109.47(19) . .
O14 Cl1 O13 110.17(18) . .
O23 Cl2 O21 110.23(17) . .
O23 Cl2 O22 110.11(18) . .
O21 Cl2 O22 109.99(19) . .
O23 Cl2 O24 109.60(15) . .
O21 Cl2 O24 107.95(18) . .
O22 Cl2 O24 108.92(16) . .
H1W1 O1W H1W2 100(2) . .
H2W1 O2W H2W2 105(2) . .
H3W1 O3W H3W2 99(2) . .
H4W1 O4W H4W2 105(3) . .
H5W1 O5W H5W2 105(3) . .
H6W1 O6W H6W2 103(3) . .
H7W1 O7W H7W2 99(3) . .
H8W1 O8W H8W2 103(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7A 1.999(2) .
Cu1 N2A 2.011(2) .
Cu1 N1A 2.028(2) .
Cu1 N6A 2.040(2) .
Cu1 N3A 2.133(2) .
S1A O2A 1.434(2) .
S1A O1A 1.440(2) .
S1A N1A 1.641(2) .
S1A C1A 1.759(3) .
O3A C7A 1.217(3) .
N1A C7A 1.364(4) .
N2A C8A 1.333(3) .
N2A C12A 1.356(4) .
N3A C17A 1.320(4) .
N3A C13A 1.357(3) .
N4A C18A 1.331(3) .
N4A C20A 1.352(4) .
N5A C19A 1.326(4) .
N5A C25A 1.350(4) .
N6A C26A 1.334(3) .
N6A C30A 1.359(3) .
N7A C35A 1.332(3) .
N7A C31A 1.355(3) .
N8A C36A 1.323(3) .
N8A C38A 1.355(3) .
N9A C37A 1.323(3) .
N9A C43A 1.352(3) .
C1A C6A 1.377(4) .
C1A C2A 1.382(4) .
C2A C3A 1.385(4) .
C2A H2AA 0.9500 .
C3A C4A 1.384(5) .
C3A H3AA 0.9500 .
C4A C5A 1.379(4) .
C4A H4AA 0.9500 .
C5A C6A 1.385(4) .
C5A H5AA 0.9500 .
C6A C7A 1.498(4) .
C8A C9A 1.390(4) .
C8A H8AA 0.9500 .
C9A C10A 1.369(4) .
C9A H9AA 0.9500 .
C10A C11A 1.400(4) .
C10A H10A 0.9500 .
C11A C12A 1.396(4) .
C11A C18A 1.460(4) .
C12A C13A 1.445(4) .
C13A C14A 1.389(4) .
C14A C15A 1.397(4) .
C14A C19A 1.465(4) .
C15A C16A 1.374(4) .
C15A H15A 0.9500 .
C16A C17A 1.390(4) .
C16A H16A 0.9500 .
C17A H17A 0.9500 .
C18A C19A 1.430(4) .
C20A C21A 1.422(4) .
C20A C25A 1.424(4) .
C21A C22A 1.362(5) .
C21A H21A 0.9500 .
C22A C23A 1.408(5) .
C22A H22A 0.9500 .
C23A C24A 1.358(5) .
C23A H23A 0.9500 .
C24A C25A 1.419(4) .
C24A H24A 0.9500 .
C26A C27A 1.393(4) .
C26A H26A 0.9500 .
C27A C28A 1.366(4) .
C27A H27A 0.9500 .
C28A C29A 1.406(4) .
C28A H28A 0.9500 .
C29A C30A 1.386(4) .
C29A C36A 1.468(4) .
C30A C31A 1.442(4) .
C31A C32A 1.392(4) .
C32A C33A 1.400(4) .
C32A C37A 1.462(4) .
C33A C34A 1.373(4) .
C33A H33A 0.9500 .
C34A C35A 1.390(4) .
C34A H34A 0.9500 .
C35A H35A 0.9500 .
C36A C37A 1.434(4) .
C38A C39A 1.411(4) .
C38A C43A 1.426(4) .
C39A C40A 1.364(4) .
C39A H39A 0.9500 .
C40A C41A 1.419(4) .
C40A H40A 0.9500 .
C41A C42A 1.355(4) .
C41A H41A 0.9500 .
C42A C43A 1.417(4) .
C42A H42A 0.9500 .
Cu2 N2B 1.982(2) .
Cu2 N7B 1.990(2) .
Cu2 N1B 2.060(2) .
Cu2 N6B 2.073(2) .
Cu2 N3B 2.104(2) .
S1B O2B 1.439(2) .
S1B O1B 1.441(2) .
S1B N1B 1.625(2) .
S1B C1B 1.759(3) .
O3B C7B 1.213(3) .
N1B C7B 1.386(3) .
N2B C8B 1.333(4) .
N2B C12B 1.351(3) .
N3B C17B 1.334(3) .
N3B C13B 1.346(3) .
N4B C18B 1.333(3) .
N4B C20B 1.353(4) .
N5B C19B 1.330(4) .
N5B C25B 1.348(4) .
N6B C26B 1.329(4) .
N6B C30B 1.359(3) .
N7B C35B 1.332(4) .
N7B C31B 1.354(3) .
N8B C36B 1.330(4) .
N8B C38B 1.360(4) .
N9B C37B 1.323(3) .
N9B C43B 1.355(4) .
C1B C6B 1.376(4) .
C1B C2B 1.380(4) .
C2B C3B 1.390(4) .
C2B H2BA 0.9500 .
C3B C4B 1.389(4) .
C3B H3BA 0.9500 .
C4B C5B 1.388(4) .
C4B H4BA 0.9500 .
C5B C6B 1.385(4) .
C5B H5BA 0.9500 .
C6B C7B 1.494(4) .
C8B C9B 1.382(4) .
C8B H8BA 0.9500 .
C9B C10B 1.376(4) .
C9B H9BA 0.9500 .
C10B C11B 1.397(4) .
C10B H10B 0.9500 .
C11B C12B 1.395(4) .
C11B C18B 1.464(4) .
C12B C13B 1.450(4) .
C13B C14B 1.389(4) .
C14B C15B 1.394(4) .
C14B C19B 1.457(4) .
C15B C16B 1.364(4) .
C15B H15B 0.9500 .
C16B C17B 1.387(4) .
C16B H16B 0.9500 .
C17B H17B 0.9500 .
C18B C19B 1.429(4) .
C20B C21B 1.418(4) .
C20B C25B 1.435(4) .
C21B C22B 1.361(4) .
C21B H21B 0.9500 .
C22B C23B 1.414(5) .
C22B H22B 0.9500 .
C23B C24B 1.361(4) .
C23B H23B 0.9500 .
C24B C25B 1.416(4) .
C24B H24B 0.9500 .
C26B C27B 1.387(4) .
C26B H26B 0.9500 .
C27B C28B 1.371(4) .
C27B H27B 0.9500 .
C28B C29B 1.397(4) .
C28B H28B 0.9500 .
C29B C30B 1.389(4) .
C29B C36B 1.464(4) .
C30B C31B 1.449(4) .
C31B C32B 1.393(4) .
C32B C33B 1.398(4) .
C32B C37B 1.466(4) .
C33B C34B 1.378(4) .
C33B H33B 0.9500 .
C34B C35B 1.388(4) .
C34B H34B 0.9500 .
C35B H35B 0.9500 .
C36B C37B 1.420(4) .
C38B C43B 1.417(5) .
C38B C39B 1.423(4) .
C39B C40B 1.375(5) .
C39B H39B 0.9500 .
C40B C41B 1.397(5) .
C40B H40B 0.9500 .
C41B C42B 1.359(5) .
C41B H41B 0.9500 .
C42B C43B 1.423(4) .
C42B H42B 0.9500 .
Cl1 O11 1.419(3) .
Cl1 O12 1.421(3) .
Cl1 O14 1.429(2) .
Cl1 O13 1.432(3) .
Cl2 O23 1.423(2) .
Cl2 O21 1.424(3) .
Cl2 O22 1.426(3) .
Cl2 O24 1.441(2) .
O1W H1W1 0.848(18) .
O1W H1W2 0.843(18) .
O2W H2W1 0.836(17) .
O2W H2W2 0.836(18) .
O3W H3W1 0.851(18) .
O3W H3W2 0.862(18) .
O4W H4W1 0.834(18) .
O4W H4W2 0.821(18) .
O5W H5W1 0.823(18) .
O5W H5W2 0.819(18) .
O6W H6W1 0.821(19) .
O6W H6W2 0.828(19) .
O7W H7W1 0.866(19) .
O7W H7W2 0.852(19) .
O8W H8W1 0.84(2) .
O8W H8W2 0.826(19) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2A H2AA N8B 0.95 2.69 3.622(4) 168.7 1_545
C8A H8AA O5W 0.95 2.43 3.193(4) 137.3 2_677
C34A H34A O3W 0.95 2.55 3.344(4) 141.0 1_545
C42A H42A O23 0.95 2.61 3.523(4) 160.3 2_676
C8B H8BA O2W 0.95 2.35 3.285(4) 167.3 .
C9B H9BA O2W 0.95 2.45 3.195(4) 135.3 2_676
C26B H26B O14 0.95 2.59 3.204(4) 122.5 .
O1W H1W1 O3W 0.848(18) 1.929(18) 2.766(3) 169(4) .
O1W H1W2 O1A 0.843(18) 2.115(19) 2.955(3) 174(4) 1_565
O2W H2W1 O2B 0.836(17) 1.979(19) 2.787(3) 162(4) .
O2W H2W2 O1W 0.836(18) 1.970(19) 2.765(3) 158(3) .
O3W H3W1 O4W 0.851(18) 1.977(18) 2.816(4) 168(4) .
O3W H3W2 O8W 0.862(18) 1.884(19) 2.713(4) 161(4) .
O4W H4W1 O2W 0.834(18) 2.071(19) 2.887(3) 166(4) 2_676
O4W H4W2 O14 0.821(18) 2.124(18) 2.934(4) 169(4) .
O5W H5W1 O6W 0.823(18) 2.043(19) 2.853(5) 168(4) .
O5W H5W2 O24 0.819(18) 2.18(2) 2.991(4) 172(5) 2_787
O6W H6W1 O13 0.821(19) 2.13(2) 2.937(4) 170(5) .
O6W H6W2 Cl2 0.828(19) 2.99(2) 3.782(3) 162(5) .
O6W H6W2 O21 0.828(19) 2.17(2) 2.983(4) 168(5) .
O7W H7W1 O1B 0.866(19) 1.88(2) 2.742(4) 173(6) .
O7W H7W2 O3A 0.852(19) 2.13(3) 2.916(4) 153(5) .
O8W H8W1 O22 0.84(2) 2.58(6) 3.176(4) 129(6) .
O8W H8W2 O7W 0.826(19) 2.12(4) 2.803(7) 140(6) 1_565
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
O2A S1A N1A C7A 116.8(2) . . . .
O1A S1A N1A C7A -113.5(2) . . . .
C1A S1A N1A C7A 1.1(2) . . . .
O2A S1A N1A Cu1 -68.25(18) . . . .
O1A S1A N1A Cu1 61.42(18) . . . .
C1A S1A N1A Cu1 176.07(15) . . . .
O2A S1A C1A C6A -115.8(2) . . . .
O1A S1A C1A C6A 114.0(2) . . . .
N1A S1A C1A C6A -1.0(2) . . . .
O2A S1A C1A C2A 64.8(3) . . . .
O1A S1A C1A C2A -65.4(3) . . . .
N1A S1A C1A C2A 179.6(3) . . . .
C6A C1A C2A C3A -1.1(4) . . . .
S1A C1A C2A C3A 178.3(2) . . . .
C1A C2A C3A C4A 1.3(4) . . . .
C2A C3A C4A C5A -0.5(5) . . . .
C3A C4A C5A C6A -0.6(5) . . . .
C2A C1A C6A C5A 0.0(4) . . . .
S1A C1A C6A C5A -179.5(2) . . . .
C2A C1A C6A C7A -179.9(3) . . . .
S1A C1A C6A C7A 0.6(3) . . . .
C4A C5A C6A C1A 0.9(4) . . . .
C4A C5A C6A C7A -179.2(3) . . . .
S1A N1A C7A O3A 177.2(2) . . . .
Cu1 N1A C7A O3A 2.1(4) . . . .
S1A N1A C7A C6A -1.0(3) . . . .
Cu1 N1A C7A C6A -176.00(17) . . . .
C1A C6A C7A O3A -177.9(3) . . . .
C5A C6A C7A O3A 2.2(5) . . . .
C1A C6A C7A N1A 0.2(3) . . . .
C5A C6A C7A N1A -179.7(3) . . . .
C12A N2A C8A C9A 0.4(4) . . . .
Cu1 N2A C8A C9A -173.1(2) . . . .
N2A C8A C9A C10A 1.6(4) . . . .
C8A C9A C10A C11A -1.9(4) . . . .
C9A C10A C11A C12A 0.3(4) . . . .
C9A C10A C11A C18A 179.4(3) . . . .
C8A N2A C12A C11A -2.0(4) . . . .
Cu1 N2A C12A C11A 172.2(2) . . . .
C8A N2A C12A C13A 178.7(2) . . . .
Cu1 N2A C12A C13A -7.1(3) . . . .
C10A C11A C12A N2A 1.7(4) . . . .
C18A C11A C12A N2A -177.4(2) . . . .
C10A C11A C12A C13A -179.1(2) . . . .
C18A C11A C12A C13A 1.8(4) . . . .
C17A N3A C13A C14A -0.8(4) . . . .
Cu1 N3A C13A C14A -172.9(2) . . . .
C17A N3A C13A C12A 179.5(2) . . . .
Cu1 N3A C13A C12A 7.4(3) . . . .
N2A C12A C13A N3A -0.6(3) . . . .
C11A C12A C13A N3A -179.9(2) . . . .
N2A C12A C13A C14A 179.7(2) . . . .
C11A C12A C13A C14A 0.4(4) . . . .
N3A C13A C14A C15A 0.2(4) . . . .
C12A C13A C14A C15A 179.9(2) . . . .
N3A C13A C14A C19A 178.5(2) . . . .
C12A C13A C14A C19A -1.8(4) . . . .
C13A C14A C15A C16A 0.6(4) . . . .
C19A C14A C15A C16A -177.6(3) . . . .
C14A C15A C16A C17A -0.9(4) . . . .
C13A N3A C17A C16A 0.6(4) . . . .
Cu1 N3A C17A C16A 170.9(2) . . . .
C15A C16A C17A N3A 0.3(4) . . . .
C20A N4A C18A C19A -1.0(4) . . . .
C20A N4A C18A C11A -179.6(2) . . . .
C12A C11A C18A N4A 176.0(2) . . . .
C10A C11A C18A N4A -3.0(4) . . . .
C12A C11A C18A C19A -2.6(4) . . . .
C10A C11A C18A C19A 178.3(3) . . . .
C25A N5A C19A C18A -0.6(4) . . . .
C25A N5A C19A C14A 177.7(2) . . . .
N4A C18A C19A N5A 0.9(4) . . . .
C11A C18A C19A N5A 179.5(2) . . . .
N4A C18A C19A C14A -177.4(2) . . . .
C11A C18A C19A C14A 1.2(4) . . . .
C13A C14A C19A N5A -177.4(2) . . . .
C15A C14A C19A N5A 0.8(4) . . . .
C13A C14A C19A C18A 1.0(4) . . . .
C15A C14A C19A C18A 179.2(3) . . . .
C18A N4A C20A C21A -179.2(3) . . . .
C18A N4A C20A C25A 0.8(4) . . . .
N4A C20A C21A C22A 179.7(3) . . . .
C25A C20A C21A C22A -0.3(4) . . . .
C20A C21A C22A C23A 1.2(5) . . . .
C21A C22A C23A C24A -1.3(5) . . . .
C22A C23A C24A C25A 0.5(5) . . . .
C19A N5A C25A C24A -179.6(3) . . . .
C19A N5A C25A C20A 0.5(4) . . . .
C23A C24A C25A N5A -179.5(3) . . . .
C23A C24A C25A C20A 0.5(4) . . . .
N4A C20A C25A N5A -0.6(4) . . . .
C21A C20A C25A N5A 179.4(3) . . . .
N4A C20A C25A C24A 179.4(3) . . . .
C21A C20A C25A C24A -0.5(4) . . . .
C30A N6A C26A C27A -0.6(4) . . . .
Cu1 N6A C26A C27A -176.6(2) . . . .
N6A C26A C27A C28A 0.2(4) . . . .
C26A C27A C28A C29A 0.1(4) . . . .
C27A C28A C29A C30A 0.0(4) . . . .
C27A C28A C29A C36A 178.7(3) . . . .
C26A N6A C30A C29A 0.8(4) . . . .
Cu1 N6A C30A C29A 177.4(2) . . . .
C26A N6A C30A C31A -176.4(2) . . . .
Cu1 N6A C30A C31A 0.3(3) . . . .
C28A C29A C30A N6A -0.5(4) . . . .
C36A C29A C30A N6A -179.2(2) . . . .
C28A C29A C30A C31A 176.6(2) . . . .
C36A C29A C30A C31A -2.1(4) . . . .
C35A N7A C31A C32A -1.7(4) . . . .
Cu1 N7A C31A C32A -178.9(2) . . . .
C35A N7A C31A C30A 176.1(2) . . . .
Cu1 N7A C31A C30A -1.0(3) . . . .
N6A C30A C31A N7A 0.5(4) . . . .
C29A C30A C31A N7A -176.8(2) . . . .
N6A C30A C31A C32A 178.4(2) . . . .
C29A C30A C31A C32A 1.1(4) . . . .
N7A C31A C32A C33A 1.8(4) . . . .
C30A C31A C32A C33A -176.0(2) . . . .
N7A C31A C32A C37A 178.8(2) . . . .
C30A C31A C32A C37A 1.0(4) . . . .
C31A C32A C33A C34A 0.0(4) . . . .
C37A C32A C33A C34A -176.9(3) . . . .
C32A C33A C34A C35A -1.7(4) . . . .
C31A N7A C35A C34A -0.1(4) . . . .
Cu1 N7A C35A C34A 176.6(2) . . . .
C33A C34A C35A N7A 1.8(5) . . . .
C38A N8A C36A C37A 0.6(4) . . . .
C38A N8A C36A C29A -177.7(2) . . . .
C30A C29A C36A N8A 179.3(3) . . . .
C28A C29A C36A N8A 0.6(4) . . . .
C30A C29A C36A C37A 1.0(4) . . . .
C28A C29A C36A C37A -177.7(3) . . . .
C43A N9A C37A C36A -2.4(4) . . . .
C43A N9A C37A C32A 176.6(2) . . . .
N8A C36A C37A N9A 1.9(4) . . . .
C29A C36A C37A N9A -179.8(2) . . . .
N8A C36A C37A C32A -177.1(2) . . . .
C29A C36A C37A C32A 1.2(4) . . . .
C31A C32A C37A N9A 178.8(2) . . . .
C33A C32A C37A N9A -4.3(4) . . . .
C31A C32A C37A C36A -2.2(4) . . . .
C33A C32A C37A C36A 174.7(3) . . . .
C36A N8A C38A C39A 177.5(3) . . . .
C36A N8A C38A C43A -2.5(4) . . . .
N8A C38A C39A C40A 179.6(3) . . . .
C43A C38A C39A C40A -0.4(4) . . . .
C38A C39A C40A C41A -0.7(5) . . . .
C39A C40A C41A C42A 0.5(5) . . . .
C40A C41A C42A C43A 1.0(4) . . . .
C37A N9A C43A C42A -179.3(2) . . . .
C37A N9A C43A C38A 0.5(4) . . . .
C41A C42A C43A N9A 177.7(3) . . . .
C41A C42A C43A C38A -2.1(4) . . . .
N8A C38A C43A N9A 2.0(4) . . . .
C39A C38A C43A N9A -178.0(3) . . . .
N8A C38A C43A C42A -178.2(3) . . . .
C39A C38A C43A C42A 1.8(4) . . . .
O2B S1B N1B C7B -117.6(2) . . . .
O1B S1B N1B C7B 113.9(2) . . . .
C1B S1B N1B C7B -1.3(2) . . . .
O2B S1B N1B Cu2 55.24(19) . . . .
O1B S1B N1B Cu2 -73.26(19) . . . .
C1B S1B N1B Cu2 171.50(16) . . . .
O2B S1B C1B C6B 114.6(2) . . . .
O1B S1B C1B C6B -117.7(2) . . . .
N1B S1B C1B C6B -1.4(2) . . . .
O2B S1B C1B C2B -67.2(3) . . . .
O1B S1B C1B C2B 60.4(3) . . . .
N1B S1B C1B C2B 176.7(3) . . . .
C6B C1B C2B C3B -2.9(4) . . . .
S1B C1B C2B C3B 179.3(2) . . . .
C1B C2B C3B C4B 0.4(4) . . . .
C2B C3B C4B C5B 1.9(5) . . . .
C3B C4B C5B C6B -1.9(5) . . . .
C2B C1B C6B C5B 2.9(4) . . . .
S1B C1B C6B C5B -178.8(2) . . . .
C2B C1B C6B C7B -174.7(3) . . . .
S1B C1B C6B C7B 3.6(3) . . . .
C4B C5B C6B C1B -0.4(4) . . . .
C4B C5B C6B C7B 176.8(3) . . . .
S1B N1B C7B O3B -175.2(2) . . . .
Cu2 N1B C7B O3B 11.6(4) . . . .
S1B N1B C7B C6B 3.6(3) . . . .
Cu2 N1B C7B C6B -169.62(18) . . . .
C1B C6B C7B O3B 174.0(3) . . . .
C5B C6B C7B O3B -3.4(5) . . . .
C1B C6B C7B N1B -4.7(3) . . . .
C5B C6B C7B N1B 177.9(3) . . . .
C12B N2B C8B C9B -0.2(4) . . . .
Cu2 N2B C8B C9B -172.5(2) . . . .
N2B C8B C9B C10B -0.7(5) . . . .
C8B C9B C10B C11B 0.9(4) . . . .
C9B C10B C11B C12B -0.3(4) . . . .
C9B C10B C11B C18B 177.4(3) . . . .
C8B N2B C12B C11B 0.9(4) . . . .
Cu2 N2B C12B C11B 173.9(2) . . . .
C8B N2B C12B C13B -178.0(2) . . . .
Cu2 N2B C12B C13B -5.0(3) . . . .
C10B C11B C12B N2B -0.6(4) . . . .
C18B C11B C12B N2B -178.4(2) . . . .
C10B C11B C12B C13B 178.3(3) . . . .
C18B C11B C12B C13B 0.4(4) . . . .
C17B N3B C13B C14B 1.4(4) . . . .
Cu2 N3B C13B C14B -177.5(2) . . . .
C17B N3B C13B C12B -178.2(2) . . . .
Cu2 N3B C13B C12B 2.9(3) . . . .
N2B C12B C13B N3B 1.2(4) . . . .
C11B C12B C13B N3B -177.7(2) . . . .
N2B C12B C13B C14B -178.4(2) . . . .
C11B C12B C13B C14B 2.7(4) . . . .
N3B C13B C14B C15B -2.1(4) . . . .
C12B C13B C14B C15B 177.5(2) . . . .
N3B C13B C14B C19B 175.9(2) . . . .
C12B C13B C14B C19B -4.5(4) . . . .
C13B C14B C15B C16B 1.1(4) . . . .
C19B C14B C15B C16B -176.8(3) . . . .
C14B C15B C16B C17B 0.5(4) . . . .
C13B N3B C17B C16B 0.3(4) . . . .
Cu2 N3B C17B C16B 179.0(2) . . . .
C15B C16B C17B N3B -1.2(4) . . . .
C20B N4B C18B C19B 0.0(4) . . . .
C20B N4B C18B C11B -178.7(2) . . . .
C12B C11B C18B N4B 177.2(2) . . . .
C10B C11B C18B N4B -0.5(4) . . . .
C12B C11B C18B C19B -1.5(4) . . . .
C10B C11B C18B C19B -179.2(3) . . . .
C25B N5B C19B C18B 1.2(4) . . . .
C25B N5B C19B C14B 178.9(2) . . . .
N4B C18B C19B N5B -1.4(4) . . . .
C11B C18B C19B N5B 177.3(2) . . . .
N4B C18B C19B C14B -179.1(2) . . . .
C11B C18B C19B C14B -0.4(4) . . . .
C13B C14B C19B N5B -174.4(2) . . . .
C15B C14B C19B N5B 3.5(4) . . . .
C13B C14B C19B C18B 3.4(4) . . . .
C15B C14B C19B C18B -178.7(3) . . . .
C18B N4B C20B C21B -178.2(3) . . . .
C18B N4B C20B C25B 1.4(4) . . . .
N4B C20B C21B C22B -179.4(3) . . . .
C25B C20B C21B C22B 0.9(4) . . . .
C20B C21B C22B C23B 1.1(5) . . . .
C21B C22B C23B C24B -2.0(5) . . . .
C22B C23B C24B C25B 0.7(4) . . . .
C19B N5B C25B C24B -179.6(3) . . . .
C19B N5B C25B C20B 0.2(4) . . . .
C23B C24B C25B N5B -178.8(3) . . . .
C23B C24B C25B C20B 1.3(4) . . . .
N4B C20B C25B N5B -1.6(4) . . . .
C21B C20B C25B N5B 178.0(3) . . . .
N4B C20B C25B C24B 178.2(3) . . . .
C21B C20B C25B C24B -2.2(4) . . . .
C30B N6B C26B C27B -0.3(4) . . . .
Cu2 N6B C26B C27B -173.0(2) . . . .
N6B C26B C27B C28B -1.0(5) . . . .
C26B C27B C28B C29B 0.7(4) . . . .
C27B C28B C29B C30B 0.7(4) . . . .
C27B C28B C29B C36B 178.3(3) . . . .
C26B N6B C30B C29B 1.8(4) . . . .
Cu2 N6B C30B C29B 175.7(2) . . . .
C26B N6B C30B C31B -176.1(2) . . . .
Cu2 N6B C30B C31B -2.2(3) . . . .
C28B C29B C30B N6B -2.0(4) . . . .
C36B C29B C30B N6B -179.7(2) . . . .
C28B C29B C30B C31B 175.8(3) . . . .
C36B C29B C30B C31B -1.9(4) . . . .
C35B N7B C31B C32B -1.8(4) . . . .
Cu2 N7B C31B C32B -175.2(2) . . . .
C35B N7B C31B C30B 175.6(2) . . . .
Cu2 N7B C31B C30B 2.2(3) . . . .
N6B C30B C31B N7B 0.1(3) . . . .
C29B C30B C31B N7B -177.9(2) . . . .
N6B C30B C31B C32B 177.5(2) . . . .
C29B C30B C31B C32B -0.5(4) . . . .
N7B C31B C32B C33B 1.5(4) . . . .
C30B C31B C32B C33B -175.8(2) . . . .
N7B C31B C32B C37B -179.5(2) . . . .
C30B C31B C32B C37B 3.2(4) . . . .
C31B C32B C33B C34B 0.2(4) . . . .
C37B C32B C33B C34B -178.8(3) . . . .
C32B C33B C34B C35B -1.4(4) . . . .
C31B N7B C35B C34B 0.5(4) . . . .
Cu2 N7B C35B C34B 173.0(2) . . . .
C33B C34B C35B N7B 1.1(4) . . . .
C38B N8B C36B C37B 0.4(4) . . . .
C38B N8B C36B C29B -179.3(2) . . . .
C30B C29B C36B N8B -178.9(3) . . . .
C28B C29B C36B N8B 3.6(4) . . . .
C30B C29B C36B C37B 1.3(4) . . . .
C28B C29B C36B C37B -176.2(3) . . . .
C43B N9B C37B C36B -1.3(4) . . . .
C43B N9B C37B C32B 178.5(2) . . . .
N8B C36B C37B N9B 1.5(4) . . . .
C29B C36B C37B N9B -178.8(3) . . . .
N8B C36B C37B C32B -178.3(3) . . . .
C29B C36B C37B C32B 1.4(4) . . . .
C31B C32B C37B N9B 176.5(2) . . . .
C33B C32B C37B N9B -4.5(4) . . . .
C31B C32B C37B C36B -3.7(4) . . . .
C33B C32B C37B C36B 175.3(3) . . . .
C36B N8B C38B C43B -2.3(4) . . . .
C36B N8B C38B C39B 177.5(3) . . . .
N8B C38B C39B C40B 179.6(3) . . . .
C43B C38B C39B C40B -0.6(5) . . . .
C38B C39B C40B C41B -1.0(5) . . . .
C39B C40B C41B C42B 1.2(5) . . . .
C40B C41B C42B C43B 0.2(5) . . . .
C37B N9B C43B C38B -0.6(4) . . . .
C37B N9B C43B C42B -179.9(3) . . . .
N8B C38B C43B N9B 2.5(4) . . . .
C39B C38B C43B N9B -177.3(3) . . . .
N8B C38B C43B C42B -178.2(3) . . . .
C39B C38B C43B C42B 2.0(4) . . . .
C41B C42B C43B N9B 177.5(3) . . . .
C41B C42B C43B C38B -1.8(4) . . . .
