#------------------------------------------------------------------------------
#$Date: 2017-06-05 03:42:27 +0300 (Mon, 05 Jun 2017) $
#$Revision: 197475 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/72/4087255.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_4087255
loop_
_publ_author_name
'Carter, Ashley'
'Mason, Alexander'
'Baker, Michael A.'
'Bettler, Donald G.'
'Changas, Angelo'
'McMillen, Colin D.'
'Tapu, Daniela'
_publ_section_title
;
 Janus-Type Bis(maloNHC) and Its Zwitterionic Gold and Silver Metal
 Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1867
_journal_paper_doi               10.1021/acs.organomet.7b00206
_journal_volume                  36
_journal_year                    2017
_chemical_formula_sum            'C80 H89 K2 N7 O4 S2'
_chemical_formula_weight         1354.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.037(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3149(10)
_cell_length_b                   18.8123(16)
_cell_length_c                   18.4296(16)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.34
_cell_volume                     4036.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            103461
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.802
_diffrn_reflns_theta_min         2.057
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.103
_refine_diff_density_max         1.515
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         8620
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0561
_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)+(0.1153P)²+3.6118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1979
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6977
_reflns_number_total             8620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00206_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4087254--4087257.cif.'
_cod_database_code               4087255
_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.
;
_shelx_estimated_absorpt_t_min   0.955
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
K1 K 0.68874(5) 0.26582(3) 0.50839(3) 0.03338(17) Uani 1 1 d . . .
S1 S 0.42108(5) 0.44905(3) 0.13169(3) 0.02948(17) Uani 1 1 d . . .
O1 O 0.58501(14) 0.31112(9) 0.36954(9) 0.0278(4) Uani 1 1 d . . .
O2 O 0.67480(16) 0.24337(9) 0.14913(9) 0.0325(4) Uani 1 1 d . . .
N1 N 0.55672(16) 0.33653(10) 0.14842(10) 0.0236(4) Uani 1 1 d . . .
N2 N 0.50227(16) 0.36493(10) 0.25396(10) 0.0224(4) Uani 1 1 d . . .
C1 C 0.49619(19) 0.38064(12) 0.18023(12) 0.0225(4) Uani 1 1 d . . .
C2 C 0.58025(19) 0.31392(11) 0.30137(12) 0.0221(4) Uani 1 1 d . . .
C3 C 0.64097(19) 0.27149(11) 0.26509(12) 0.0222(4) Uani 1 1 d . . .
C4 C 0.62799(19) 0.27929(12) 0.18699(12) 0.0234(5) Uani 1 1 d . . .
C5 C 0.71957(19) 0.21592(12) 0.31033(12) 0.0221(4) Uani 1 1 d . . .
C6 C 0.8054(2) 0.23279(12) 0.37934(13) 0.0241(5) Uani 1 1 d . . .
H6 H 0.8160 0.2809 0.3959 0.029 Uiso 1 1 calc R U .
C7 C 0.87514(19) 0.18056(12) 0.42387(12) 0.0243(5) Uani 1 1 d . . .
H7 H 0.9323 0.1933 0.4707 0.029 Uiso 1 1 calc R U .
C8 C 0.86293(18) 0.10928(12) 0.40100(12) 0.0216(4) Uani 1 1 d . . .
C9 C 0.77951(19) 0.09271(12) 0.33091(12) 0.0236(5) Uani 1 1 d . . .
H9 H 0.7707 0.0449 0.3134 0.028 Uiso 1 1 calc R U .
C10 C 0.70953(19) 0.14509(12) 0.28672(12) 0.0245(5) Uani 1 1 d . . .
H10 H 0.6535 0.1325 0.2393 0.029 Uiso 1 1 calc R U .
C11 C 0.93400(18) 0.05295(11) 0.45052(12) 0.0213(4) Uani 1 1 d . . .
C12 C 1.04440(19) 0.06716(12) 0.50027(13) 0.0246(5) Uani 1 1 d . . .
H12 H 1.0759 0.1133 0.5008 0.030 Uiso 1 1 calc R U .
C13 C 1.10890(19) 0.01559(12) 0.54871(13) 0.0248(5) Uani 1 1 d . . .
H13 H 1.1837 0.0270 0.5821 0.030 Uiso 1 1 calc R U .
C14 C 0.4318(2) 0.40505(13) 0.28874(13) 0.0283(5) Uani 1 1 d . . .
C15 C 0.3166(2) 0.38452(15) 0.27205(15) 0.0355(6) Uani 1 1 d . . .
C16 C 0.2509(3) 0.42340(19) 0.30730(17) 0.0485(8) Uani 1 1 d . . .
H16 H 0.1726 0.4112 0.2976 0.058 Uiso 1 1 calc R U .
C17 C 0.2981(3) 0.4791(2) 0.35585(19) 0.0572(10) Uani 1 1 d . . .
H17 H 0.2522 0.5047 0.3795 0.069 Uiso 1 1 calc R U .
C18 C 0.4110(3) 0.49814(17) 0.37049(17) 0.0504(8) Uani 1 1 d . . .
H18 H 0.4420 0.5368 0.4040 0.060 Uiso 1 1 calc R U .
C19 C 0.4806(2) 0.46145(14) 0.33671(15) 0.0361(6) Uani 1 1 d . . .
C20 C 0.2645(2) 0.32513(16) 0.21553(17) 0.0409(6) Uani 1 1 d . . .
H20 H 0.2959 0.3301 0.1721 0.049 Uiso 1 1 calc R U .
C21 C 0.2987(3) 0.25158(18) 0.2502(2) 0.0549(8) Uani 1 1 d . . .
H21A H 0.2681 0.2444 0.2925 0.082 Uiso 1 1 calc R U .
H21B H 0.3827 0.2478 0.2696 0.082 Uiso 1 1 calc R U .
H21C H 0.2675 0.2153 0.2107 0.082 Uiso 1 1 calc R U .
C22 C 0.1341(3) 0.3283(2) 0.1811(2) 0.0585(9) Uani 1 1 d . . .
H22A H 0.1078 0.2937 0.1394 0.088 Uiso 1 1 calc R U .
H22B H 0.1107 0.3762 0.1610 0.088 Uiso 1 1 calc R U .
H22C H 0.0998 0.3173 0.2209 0.088 Uiso 1 1 calc R U .
C23 C 0.6038(3) 0.48501(15) 0.35126(17) 0.0444(7) Uani 1 1 d . . .
H23 H 0.6403 0.4503 0.3253 0.053 Uiso 1 1 calc R U .
C24 C 0.6725(4) 0.4842(2) 0.4370(2) 0.0633(10) Uani 1 1 d . . .
H24A H 0.6366 0.5163 0.4643 0.095 Uiso 1 1 calc R U .
H24B H 0.7514 0.4998 0.4446 0.095 Uiso 1 1 calc R U .
H24C H 0.6737 0.4358 0.4570 0.095 Uiso 1 1 calc R U .
C25 C 0.6085(4) 0.55793(19) 0.3167(2) 0.0615(9) Uani 1 1 d . . .
H25A H 0.5658 0.5568 0.2616 0.092 Uiso 1 1 calc R U .
H25B H 0.6887 0.5707 0.3246 0.092 Uiso 1 1 calc R U .
H25C H 0.5742 0.5933 0.3417 0.092 Uiso 1 1 calc R U .
C26 C 0.5540(2) 0.35069(12) 0.07082(12) 0.0252(5) Uani 1 1 d . . .
C27 C 0.4696(2) 0.31735(14) 0.01045(14) 0.0314(5) Uani 1 1 d . . .
C28 C 0.4719(3) 0.33067(16) -0.06363(14) 0.0400(7) Uani 1 1 d . . .
H28 H 0.4150 0.3099 -0.1063 0.048 Uiso 1 1 calc R U .
C29 C 0.5554(3) 0.37350(15) -0.07625(15) 0.0407(7) Uani 1 1 d . . .
H29 H 0.5561 0.3811 -0.1271 0.049 Uiso 1 1 calc R U .
C30 C 0.6373(2) 0.40522(15) -0.01533(16) 0.0377(6) Uani 1 1 d . . .
H30 H 0.6941 0.4346 -0.0247 0.045 Uiso 1 1 calc R U .
C31 C 0.6385(2) 0.39488(13) 0.06009(14) 0.0296(5) Uani 1 1 d . . .
C32 C 0.3801(2) 0.26839(16) 0.02313(16) 0.0401(6) Uani 1 1 d . . .
H32 H 0.3887 0.2695 0.0790 0.048 Uiso 1 1 calc R U .
C33 C 0.2592(3) 0.2940(2) -0.0219(3) 0.0672(10) Uani 1 1 d . . .
H33A H 0.2534 0.3452 -0.0137 0.101 Uiso 1 1 calc R U .
H33B H 0.2031 0.2686 -0.0042 0.101 Uiso 1 1 calc R U .
H33C H 0.2435 0.2848 -0.0767 0.101 Uiso 1 1 calc R U .
C34 C 0.3986(3) 0.19159(18) 0.0017(2) 0.0573(8) Uani 1 1 d . . .
H34A H 0.3982 0.1900 -0.0515 0.086 Uiso 1 1 calc R U .
H34B H 0.3367 0.1615 0.0070 0.086 Uiso 1 1 calc R U .
H34C H 0.4726 0.1742 0.0359 0.086 Uiso 1 1 calc R U .
C35 C 0.7290(2) 0.43118(14) 0.12612(16) 0.0350(6) Uani 1 1 d . . .
H35 H 0.7107 0.4212 0.1741 0.042 Uiso 1 1 calc R U .
C36 C 0.7267(3) 0.51161(17) 0.1150(2) 0.0576(9) Uani 1 1 d . . .
H36A H 0.7445 0.5229 0.0682 0.086 Uiso 1 1 calc R U .
H36B H 0.7839 0.5338 0.1593 0.086 Uiso 1 1 calc R U .
H36C H 0.6502 0.5298 0.1104 0.086 Uiso 1 1 calc R U .
C37 C 0.8476(3) 0.4004(2) 0.1360(2) 0.0553(8) Uani 1 1 d . . .
H37A H 0.8480 0.3495 0.1476 0.083 Uiso 1 1 calc R U .
H37B H 0.9052 0.4248 0.1783 0.083 Uiso 1 1 calc R U .
H37C H 0.8658 0.4071 0.0885 0.083 Uiso 1 1 calc R U .
N3 N 0.8983(5) 0.3272(3) 0.5851(4) 0.0628(16) Uani 0.5 1 d . U P
C38 C 0.9299(5) 0.3328(4) 0.6513(5) 0.0557(18) Uani 0.5 1 d . . P
C39 C 0.9671(5) 0.3350(5) 0.7354(4) 0.065(2) Uani 0.5 1 d . . P
H39A H 0.9000 0.3303 0.7526 0.097 Uiso 0.5 1 calc R U P
H39B H 1.0056 0.3803 0.7535 0.097 Uiso 0.5 1 calc R U P
H39C H 1.0205 0.2958 0.7564 0.097 Uiso 0.5 1 calc R U P
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'
K K 0.2009 0.2494 '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
O1 K1 O2 144.37(6) . 4_566
O1 K1 N3 116.34(16) . .
O2 K1 N3 82.80(15) 4_566 .
O1 K1 C27 91.54(6) . 4_566
O2 K1 C27 68.01(6) 4_566 4_566
N3 K1 C27 150.34(16) . 4_566
O1 K1 C28 72.35(6) . 4_566
O2 K1 C28 93.33(6) 4_566 4_566
N3 K1 C28 169.17(16) . 4_566
C27 K1 C28 25.75(6) 4_566 4_566
O1 K1 C26 115.74(6) . 4_566
O2 K1 C26 52.82(5) 4_566 4_566
N3 K1 C26 127.88(16) . 4_566
C27 K1 C26 25.59(6) 4_566 4_566
C28 K1 C26 44.22(6) 4_566 4_566
O1 K1 C29 77.33(7) . 4_566
O2 K1 C29 103.59(6) 4_566 4_566
N3 K1 C29 146.59(16) . 4_566
C27 K1 C29 44.94(7) 4_566 4_566
C28 K1 C29 25.12(8) 4_566 4_566
C26 K1 C29 50.92(6) 4_566 4_566
O1 K1 C6 61.99(5) . .
O2 K1 C6 153.54(6) 4_566 .
N3 K1 C6 83.75(15) . .
C27 K1 C6 120.49(6) 4_566 .
C28 K1 C6 95.68(7) 4_566 .
C26 K1 C6 123.09(6) 4_566 .
C29 K1 C6 76.37(6) 4_566 .
O1 K1 C30 100.29(7) . 4_566
O2 K1 C30 89.73(6) 4_566 4_566
N3 K1 C30 125.91(16) . 4_566
C27 K1 C30 51.82(7) 4_566 4_566
C28 K1 C30 43.68(8) 4_566 4_566
C26 K1 C30 43.29(6) 4_566 4_566
C29 K1 C30 24.45(8) 4_566 4_566
C6 K1 C30 79.93(6) . 4_566
O1 K1 C31 120.50(6) . 4_566
O2 K1 C31 65.15(6) 4_566 4_566
N3 K1 C31 117.99(16) . 4_566
C27 K1 C31 44.98(7) 4_566 4_566
C28 K1 C31 51.47(7) 4_566 4_566
C26 K1 C31 24.85(6) 4_566 4_566
C29 K1 C31 43.64(6) 4_566 4_566
C6 K1 C31 102.03(6) . 4_566
C30 K1 C31 24.59(6) 4_566 4_566
O1 K1 C38 130.25(14) . .
O2 K1 C38 66.33(13) 4_566 .
N3 K1 C38 16.48(19) . .
C27 K1 C38 133.98(14) 4_566 .
C28 K1 C38 157.18(14) 4_566 .
C26 K1 C38 113.00(14) 4_566 .
C29 K1 C38 146.40(14) 4_566 .
C6 K1 C38 98.74(13) . .
C30 K1 C38 122.20(14) 4_566 .
C31 K1 C38 107.86(14) 4_566 .
C2 O1 K1 148.89(15) . .
C4 O2 K1 140.68(14) . 4_565
C1 N1 C4 125.29(18) . .
C1 N1 C26 118.19(17) . .
C4 N1 C26 116.44(17) . .
C1 N2 C2 123.92(18) . .
C1 N2 C14 118.70(18) . .
C2 N2 C14 117.25(17) . .
N2 C1 N1 115.68(18) . .
N2 C1 S1 122.77(17) . .
N1 C1 S1 121.54(16) . .
O1 C2 C3 127.0(2) . .
O1 C2 N2 116.53(19) . .
C3 C2 N2 116.42(18) . .
C4 C3 C2 121.94(19) . .
C4 C3 C5 119.05(19) . .
C2 C3 C5 118.99(19) . .
O2 C4 C3 127.0(2) . .
O2 C4 N1 117.07(19) . .
C3 C4 N1 115.89(19) . .
C10 C5 C6 117.65(19) . .
C10 C5 C3 121.5(2) . .
C6 C5 C3 120.8(2) . .
C7 C6 C5 121.1(2) . .
C7 C6 K1 92.24(14) . .
C5 C6 K1 109.21(15) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
K1 C6 H6 68.0 . .
C6 C7 C8 121.1(2) . .
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
C9 C8 C7 117.80(19) . .
C9 C8 C11 121.1(2) . .
C7 C8 C11 121.04(19) . .
C10 C9 C8 120.9(2) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C5 121.4(2) . .
C9 C10 H10 119.3 . .
C5 C10 H10 119.3 . .
C13 C11 C12 117.47(19) 3_756 .
C13 C11 C8 121.13(19) 3_756 .
C12 C11 C8 121.3(2) . .
C13 C12 C11 121.5(2) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C11 121.1(2) . 3_756
C12 C13 H13 119.5 . .
C11 C13 H13 119.5 3_756 .
C19 C14 C15 123.2(2) . .
C19 C14 N2 118.9(2) . .
C15 C14 N2 117.9(2) . .
C16 C15 C14 116.8(3) . .
C16 C15 C20 121.6(3) . .
C14 C15 C20 121.5(2) . .
C17 C16 C15 120.9(3) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 C17 C16 120.8(3) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C17 C18 C19 120.9(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 117.5(3) . .
C14 C19 C23 122.5(2) . .
C18 C19 C23 120.0(3) . .
C15 C20 C22 114.1(3) . .
C15 C20 C21 112.5(2) . .
C22 C20 C21 108.7(3) . .
C15 C20 H20 107.1 . .
C22 C20 H20 107.1 . .
C21 C20 H20 107.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C25 111.2(3) . .
C19 C23 C24 111.3(3) . .
C25 C23 C24 111.0(3) . .
C19 C23 H23 107.7 . .
C25 C23 H23 107.7 . .
C24 C23 H23 107.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C31 C26 C27 123.3(2) . .
C31 C26 N1 118.2(2) . .
C27 C26 N1 118.4(2) . .
C31 C26 K1 81.83(13) . 4_565
C27 C26 K1 75.13(13) . 4_565
N1 C26 K1 112.61(13) . 4_565
C28 C27 C26 116.7(3) . .
C28 C27 C32 120.6(2) . .
C26 C27 C32 122.7(2) . .
C28 C27 K1 77.60(15) . 4_565
C26 C27 K1 79.28(14) . 4_565
C32 C27 K1 111.84(16) . 4_565
C29 C28 C27 121.4(3) . .
C29 C28 K1 80.33(16) . 4_565
C27 C28 K1 76.65(14) . 4_565
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
K1 C28 H28 114.1 4_565 .
C30 C29 C28 120.2(2) . .
C30 C29 K1 80.50(15) . 4_565
C28 C29 K1 74.55(15) . 4_565
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
K1 C29 H29 115.6 4_565 .
C29 C30 C31 121.1(3) . .
C29 C30 K1 75.05(16) . 4_565
C31 C30 K1 78.01(14) . 4_565
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
K1 C30 H30 118.3 4_565 .
C26 C31 C30 117.2(2) . .
C26 C31 C35 122.7(2) . .
C30 C31 C35 120.0(2) . .
C26 C31 K1 73.32(13) . 4_565
C30 C31 K1 77.40(15) . 4_565
C35 C31 K1 119.17(15) . 4_565
C27 C32 C33 110.7(3) . .
C27 C32 C34 110.9(2) . .
C33 C32 C34 111.0(3) . .
C27 C32 H32 108.0 . .
C33 C32 H32 108.0 . .
C34 C32 H32 108.0 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C35 C37 110.4(2) . .
C31 C35 C36 111.2(2) . .
C37 C35 C36 111.6(3) . .
C31 C35 H35 107.8 . .
C37 C35 H35 107.8 . .
C36 C35 H35 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C38 N3 K1 120.9(5) . .
N3 C38 C39 176.2(8) . .
N3 C38 K1 42.6(3) . .
C39 C38 K1 134.5(5) . .
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.6026(16) .
K1 O2 2.6603(17) 4_566
K1 N3 2.760(5) .
K1 C27 3.130(2) 4_566
K1 C28 3.142(3) 4_566
K1 C26 3.182(2) 4_566
K1 C29 3.214(3) 4_566
K1 C6 3.215(2) .
K1 C30 3.281(3) 4_566
K1 C31 3.289(2) 4_566
K1 C38 3.498(6) .
S1 C1 1.665(2) .
O1 C2 1.240(3) .
O2 C4 1.240(3) .
O2 K1 2.6604(17) 4_565
N1 C1 1.369(3) .
N1 C4 1.424(3) .
N1 C26 1.444(3) .
N2 C1 1.369(3) .
N2 C2 1.435(3) .
N2 C14 1.448(3) .
C2 C3 1.404(3) .
C3 C4 1.403(3) .
C3 C5 1.483(3) .
C5 C10 1.395(3) .
C5 C6 1.399(3) .
C6 C7 1.385(3) .
C6 H6 0.9500 .
C7 C8 1.399(3) .
C7 H7 0.9500 .
C8 C9 1.398(3) .
C8 C11 1.483(3) .
C9 C10 1.385(3) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C13 1.395(3) 3_756
C11 C12 1.395(3) .
C12 C13 1.381(3) .
C12 H12 0.9500 .
C13 C11 1.395(3) 3_756
C13 H13 0.9500 .
C14 C19 1.386(4) .
C14 C15 1.404(4) .
C15 C16 1.398(4) .
C15 C20 1.520(4) .
C16 C17 1.378(5) .
C16 H16 0.9500 .
C17 C18 1.374(5) .
C17 H17 0.9500 .
C18 C19 1.395(4) .
C18 H18 0.9500 .
C19 C23 1.518(4) .
C20 C22 1.524(4) .
C20 C21 1.525(4) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.521(5) .
C23 C24 1.530(4) .
C23 H23 1.0000 .
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 1.396(4) .
C26 C27 1.399(4) .
C26 K1 3.182(2) 4_565
C27 C28 1.398(3) .
C27 C32 1.511(4) .
C27 K1 3.130(2) 4_565
C28 C29 1.384(4) .
C28 K1 3.142(3) 4_565
C28 H28 0.9500 .
C29 C30 1.377(4) .
C29 K1 3.214(3) 4_565
C29 H29 0.9500 .
C30 C31 1.399(3) .
C30 K1 3.281(3) 4_565
C30 H30 0.9500 .
C31 C35 1.518(4) .
C31 K1 3.289(2) 4_565
C32 C33 1.528(4) .
C32 C34 1.534(4) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C37 1.525(4) .
C35 C36 1.526(4) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
N3 C38 1.157(10) .
C38 C39 1.468(11) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
