#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:25:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549916.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_1549916
loop_
_publ_author_name
'Delgado, Teresa'
'Meneses-Sánchez, Manuel'
'Piñeiro-López, Lucía'
'Bartual-Murgui, Carlos'
'Muñoz, M Carmen'
'Real, José Antonio'
_publ_section_title
;
 Thermo- and photo-modulation of exciplex fluorescence in a 3D spin
 crossover Hofmann-type coordination polymer.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              8446
_journal_page_last               8452
_journal_paper_doi               10.1039/c8sc02677g
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C40 H24 Au4 N12 Zn2, 2(C16 H10)'
_chemical_formula_sum            'C72 H44 Au4 N12 Zn2'
_chemical_formula_weight         1995.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-14 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.538(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.4492(11)
_cell_length_b                   13.0989(5)
_cell_length_c                   16.2467(6)
_cell_measurement_reflns_used    3657
_cell_measurement_temperature    280(1)
_cell_measurement_theta_max      22.0890
_cell_measurement_theta_min      3.4440
_cell_volume                     6574.8(4)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      280(1)
_diffrn_detector_area_resol_mean 16.0267
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_measurement_method       multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31836
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.014
_diffrn_reflns_theta_min         3.379
_exptl_absorpt_coefficient_mu    9.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Empirical absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details
;
 Flack x determined using 2075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         15241
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.904
_reflns_number_gt                7442
_reflns_number_total             15241
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02677g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1549915--1549918.cif.'
_cod_database_code               1549916
_shelxl_version_number           2014-1
_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_max   0.699
_shelx_estimated_absorpt_t_min   0.445
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.046) H2(0.039) H4(0.044) H5(0.051) H7(0.035) H8(0.038)
 H10(0.046) H11(0.049) H13(0.068) H14(0.054) H15(0.051) H16(0.048) H21(0.071)
 H22(0.07) H24(0.069) H25(0.045) H27(0.073) H28(0.066) H30(0.053) H31(0.042)
 H33(0.053) H34(0.05) H35(0.06) H36(0.049) H54(0.108) H41(0.13) H42(0.115)
 H46(0.144) H47(0.152) H48(0.164) H52(0.131) H53(0.17) H55(0.198) H56(0.207)
 H57(0.087) H58(0.121) H62(0.109) H63(0.11) H64(0.1) H68(0.111) H69(0.081)
 H70(0.136) H71(0.139) H72(0.122)
 Fixed X: H1(0.2861) H2(0.3576) H4(0.3702) H5(0.2978) H7(0.4238) H8(0.497)
 H10(0.5097) H11(0.4372) H13(0.5652) H14(0.638) H15(0.6458) H16(0.5735)
 H21(0.1939) H22(0.2659) H24(0.2534) H25(0.1816) H27(0.3186) H28(0.3949)
 H30(0.4021) H31(0.3278) H33(0.4565) H34(0.5304) H35(0.5419) H36(0.4691)
 H54(0.301) H41(0.5528) H42(0.5136) H46(0.5184) H47(0.4423) H48(0.3693)
 H52(0.3772) H53(0.4502) H55(0.2666) H56(0.3059) H57(0.5224) H58(0.4542)
 H62(0.5467) H63(0.3769) H64(0.3289) H68(0.4817) H69(0.5281) H70(0.3085)
 H71(0.3308) H72(0.4031)
 Fixed Y: H1(-0.2936) H2(-0.3171) H4(-0.3589) H5(-0.3198) H7(-0.3197) H8(-
 0.3061) H10(-0.3912) H11(-0.3809) H13(-0.3555) H14(-0.3336) H15(-0.2654) H16(-
 0.2885) H21(-0.127) H22(-0.1425) H24(-0.4405) H25(-0.4235) H27(-0.1764) H28(-
 0.1773) H30(-0.4268) H31(-0.4383) H33(-0.1441) H34(-0.1309) H35(-0.4242) H36(-
 0.4447) H54(-0.4681) H41(-0.3736) H42(-0.5071) H46(-0.2265) H47(-0.5825) H48(-
 0.569) H52(-0.112) H53(-0.1255) H55(-0.3209) H56(-0.1875) H57(-0.0774) H58(-
 0.0625) H62(-0.0825) H63(-0.0617) H64(-0.0459) H68(-0.1009) H69(-0.1136) H70(-
 0.0721) H71(-0.0858) H72(-0.1171)
 Fixed Z: H1(-0.0104) H2(0.0644) H4(-0.1654) H5(-0.2342) H7(0.1323) H8(0.2062)
 H10(-0.0199) H11(-0.0949) H13(0.2679) H14(0.3358) H15(0.1068) H16(0.0351) H21(-
 0.6892) H22(-0.6056) H24(-0.6161) H25(-0.7003) H27(-0.472) H28(-0.3972) H30(-
 0.5207) H31(-0.5951) H33(-0.3974) H34(-0.3312) H35(-0.3406) H36(-0.4034) H54(-
 0.8574) H41(-0.5689) H42(-0.6556) H46(-0.5522) H47(-0.7544) H48(-0.8236) H52(-
 0.6554) H53(-0.586) H55(-0.8408) H56(-0.7541) H57(0.2785) H58(0.2506)
 H62(0.1633) H63(0.15) H64(0.0054) H68(-0.1451) H69(0.0013) H70(-0.1491) H71(-
 0.2733) H72(-0.2464)
;
_olex2_submission_special_instructions 'No special instructions were received'
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.72993(3) -0.48469(11) 0.04937(6) 0.0448(4) Uani 1 1 d . . . .
Au2 Au 0.70111(3) 0.01477(11) 0.04476(6) 0.0442(4) Uani 1 1 d . . . .
Au3 Au 0.62709(3) -0.49893(10) -0.00418(7) 0.0474(4) Uani 1 1 d . . . .
Au4 Au 0.60259(3) 0.00011(10) -0.02470(6) 0.0491(4) Uani 1 1 d . . . .
Zn1 Zn 0.71729(13) -0.2474(3) 0.2988(3) 0.0256(6) Uani 1 1 d . . . .
Zn2 Zn 0.61261(12) -0.2519(3) -0.2668(3) 0.0283(6) Uani 1 1 d . . . .
N1 N 0.2851(7) -0.2986(17) -0.1328(17) 0.028(6) Uani 1 1 d . . . .
N2 N 0.6506(8) -0.2912(18) 0.2281(19) 0.041(7) Uani 1 1 d . . . .
N3 N 0.7332(7) -0.3450(16) 0.2067(16) 0.029(6) Uani 1 1 d . U . .
N4 N 0.7000(9) 0.153(2) -0.116(2) 0.052(9) Uani 1 1 d . . . .
N5 N 0.7275(8) -0.626(2) -0.1068(19) 0.046(8) Uani 1 1 d . . . .
N6 N 0.7099(7) -0.1257(18) 0.2063(18) 0.038(7) Uani 1 1 d . . . .
N7 N 0.1812(6) -0.2695(15) -0.7023(15) 0.022(5) Uani 1 1 d . U . .
N8 N 0.5445(7) -0.2782(17) -0.3304(17) 0.034(6) Uani 1 1 d . U . .
N9 N 0.6161(8) -0.369(2) -0.1699(19) 0.065(9) Uani 1 1 d . . . .
N10 N 0.6026(8) -0.1395(18) -0.1779(18) 0.047(7) Uani 1 1 d . U . .
N11 N 0.6064(8) 0.1378(16) 0.1348(17) 0.038(7) Uani 1 1 d . . . .
N12 N 0.6247(8) -0.3644(19) -0.3513(17) 0.045(7) Uani 1 1 d . . . .
C1 C 0.3036(7) -0.302(2) -0.0427(17) 0.039(7) Uani 1 1 d . . . .
H1 H 0.2861 -0.2936 -0.0104 0.046 Uiso 1 1 calc R U . .
C2 C 0.3464(7) -0.3182(18) 0.0025(18) 0.033(6) Uani 1 1 d . U . .
H2 H 0.3576 -0.3171 0.0644 0.039 Uiso 1 1 calc R U . .
C3 C 0.3738(9) -0.336(2) -0.0412(19) 0.029(7) Uani 1 1 d . U . .
C4 C 0.3544(8) -0.341(2) -0.1313(17) 0.037(7) Uani 1 1 d . . . .
H4 H 0.3702 -0.3589 -0.1654 0.044 Uiso 1 1 calc R U . .
C5 C 0.3099(8) -0.319(2) -0.1722(18) 0.042(7) Uani 1 1 d . . . .
H5 H 0.2978 -0.3198 -0.2342 0.051 Uiso 1 1 calc R U . .
C6 C 0.4218(8) -0.3461(19) 0.008(2) 0.031(7) Uani 1 1 d . U . .
C7 C 0.4416(8) -0.3281(17) 0.1005(15) 0.029(6) Uani 1 1 d . . . .
H7 H 0.4238 -0.3197 0.1323 0.035 Uiso 1 1 calc R U . .
C8 C 0.4851(7) -0.3223(17) 0.1459(16) 0.032(6) Uani 1 1 d . . . .
H8 H 0.4970 -0.3061 0.2062 0.038 Uiso 1 1 calc R U . .
C9 C 0.5125(9) -0.343(2) 0.0959(19) 0.034(8) Uani 1 1 d . . . .
C10 C 0.4927(7) -0.3697(19) 0.0107(18) 0.039(7) Uani 1 1 d . . . .
H10 H 0.5097 -0.3912 -0.0199 0.046 Uiso 1 1 calc R U . .
C11 C 0.4488(7) -0.367(2) -0.0340(16) 0.041(7) Uani 1 1 d . . . .
H11 H 0.4372 -0.3809 -0.0949 0.049 Uiso 1 1 calc R U . .
C12 C 0.5608(9) -0.331(2) 0.140(2) 0.033(7) Uani 1 1 d . U . .
C13 C 0.5814(8) -0.339(2) 0.234(2) 0.057(9) Uani 1 1 d . . . .
H13 H 0.5652 -0.3555 0.2679 0.068 Uiso 1 1 calc R U . .
C14 C 0.6248(9) -0.323(2) 0.2747(17) 0.045(8) Uani 1 1 d . . . .
H14 H 0.6380 -0.3336 0.3358 0.054 Uiso 1 1 calc R U . .
C15 C 0.6299(8) -0.283(2) 0.1405(17) 0.043(8) Uani 1 1 d . . . .
H15 H 0.6458 -0.2654 0.1068 0.051 Uiso 1 1 calc R U . .
C16 C 0.5861(8) -0.2995(19) 0.0963(17) 0.040(7) Uani 1 1 d . . . .
H16 H 0.5735 -0.2885 0.0351 0.048 Uiso 1 1 calc R U . .
C17 C 0.7306(10) -0.575(2) -0.047(2) 0.038(8) Uani 1 1 d . . . .
C18 C 0.7331(10) -0.397(3) 0.149(2) 0.049(9) Uani 1 1 d . U . .
C19 C 0.6999(9) 0.107(2) -0.056(2) 0.045(9) Uani 1 1 d . . . .
C20 C 0.7063(9) -0.069(3) 0.150(2) 0.045(9) Uani 1 1 d . . . .
C21 C 0.2058(9) -0.192(2) -0.675(2) 0.059(9) Uani 1 1 d . . . .
H21 H 0.1939 -0.1270 -0.6892 0.071 Uiso 1 1 calc R U . .
C22 C 0.2493(8) -0.201(2) -0.6246(19) 0.058(9) Uani 1 1 d . . . .
H22 H 0.2659 -0.1425 -0.6056 0.070 Uiso 1 1 calc R U . .
C23 C 0.2694(8) -0.297(2) -0.6010(19) 0.038(7) Uani 1 1 d . . . .
C24 C 0.2422(7) -0.375(2) -0.631(2) 0.058(9) Uani 1 1 d . . . .
H24 H 0.2534 -0.4405 -0.6161 0.069 Uiso 1 1 calc R U . .
C25 C 0.1988(7) -0.3657(19) -0.6809(17) 0.037(6) Uani 1 1 d . U . .
H25 H 0.1816 -0.4235 -0.7003 0.045 Uiso 1 1 calc R U . .
C26 C 0.3145(9) -0.306(2) -0.546(2) 0.047(9) Uani 1 1 d . . . .
C27 C 0.3350(8) -0.227(2) -0.484(2) 0.061(9) Uani 1 1 d . . . .
H27 H 0.3186 -0.1764 -0.4720 0.073 Uiso 1 1 calc R U . .
C28 C 0.3812(7) -0.2278(19) -0.4388(19) 0.055(9) Uani 1 1 d . . . .
H28 H 0.3949 -0.1773 -0.3972 0.066 Uiso 1 1 calc R U . .
C29 C 0.4053(8) -0.3021(17) -0.4570(16) 0.030(6) Uani 1 1 d . U . .
C30 C 0.3852(8) -0.375(2) -0.5116(18) 0.045(7) Uani 1 1 d . . . .
H30 H 0.4021 -0.4268 -0.5207 0.053 Uiso 1 1 calc R U . .
C31 C 0.3400(8) -0.3831(18) -0.5580(18) 0.035(7) Uani 1 1 d . . . .
H31 H 0.3278 -0.4383 -0.5951 0.042 Uiso 1 1 calc R U . .
C32 C 0.4546(8) -0.296(2) -0.4103(18) 0.040(7) Uani 1 1 d . . . .
C33 C 0.4735(7) -0.2026(19) -0.3868(18) 0.045(8) Uani 1 1 d . . . .
H33 H 0.4565 -0.1441 -0.3974 0.053 Uiso 1 1 calc R U . .
C34 C 0.5180(7) -0.1951(18) -0.3471(18) 0.042(7) Uani 1 1 d . . . .
H34 H 0.5304 -0.1309 -0.3312 0.050 Uiso 1 1 calc R U . .
C35 C 0.5247(8) -0.3660(19) -0.3522(19) 0.050(9) Uani 1 1 d . . . .
H35 H 0.5419 -0.4242 -0.3406 0.060 Uiso 1 1 calc R U . .
C36 C 0.4809(8) -0.379(2) -0.3907(18) 0.041(7) Uani 1 1 d . . . .
H36 H 0.4691 -0.4447 -0.4034 0.049 Uiso 1 1 calc R U . .
C37 C 0.6222(9) -0.408(2) -0.109(2) 0.037(7) Uani 1 1 d . U . .
C38 C 0.6009(9) -0.089(2) -0.124(2) 0.040(8) Uani 1 1 d . U . .
C39 C 0.6275(9) -0.419(2) -0.403(2) 0.039(8) Uani 1 1 d . U . .
C40 C 0.6052(9) 0.084(3) 0.077(2) 0.061(11) Uani 1 1 d . . . .
C54 C 0.3173(4) -0.4150(15) -0.8224(11) 0.090(10) Uani 1 1 d G U A -1
H54 H 0.3010 -0.4681 -0.8574 0.108 Uiso 1 1 calc R U A -1
C41 C 0.5229(4) -0.3681(16) -0.5973(11) 0.109(10) Uani 1 1 d G U A -1
H41 H 0.5528 -0.3736 -0.5689 0.130 Uiso 1 1 calc R U A -1
C42 C 0.4993(4) -0.4485(13) -0.6495(12) 0.096(10) Uani 1 1 d G U A -1
H42 H 0.5136 -0.5071 -0.6556 0.115 Uiso 1 1 calc R U A -1
C43 C 0.4542(4) -0.4420(10) -0.6930(10) 0.152(13) Uani 1 1 d G U A -1
C44 C 0.4327(4) -0.3515(9) -0.6831(7) 0.062(8) Uani 1 1 d G U A -1
C45 C 0.4571(4) -0.2695(10) -0.6295(8) 0.102(10) Uani 1 1 d G U A -1
C46 C 0.5022(4) -0.2796(14) -0.5873(10) 0.120(11) Uani 1 1 d G U A -1
H46 H 0.5184 -0.2265 -0.5522 0.144 Uiso 1 1 calc R U A -1
C47 C 0.4286(6) -0.5232(10) -0.7474(13) 0.127(15) Uiso 1 1 d G U A -1
H47 H 0.4423 -0.5825 -0.7544 0.152 Uiso 1 1 calc R U A -1
C48 C 0.3849(6) -0.5151(10) -0.7889(12) 0.136(15) Uiso 1 1 d G U A -1
H48 H 0.3693 -0.5690 -0.8236 0.164 Uiso 1 1 calc R U A -1
C49 C 0.3623(4) -0.4250(11) -0.7802(9) 0.153(13) Uani 1 1 d G U A -1
C50 C 0.3868(4) -0.3430(9) -0.7266(8) 0.107(10) Uani 1 1 d G U A -1
C51 C 0.3653(5) -0.2526(10) -0.7167(10) 0.073(8) Uani 1 1 d G U A -1
C52 C 0.3909(6) -0.1714(10) -0.6623(11) 0.109(11) Uani 1 1 d G U A -1
H52 H 0.3772 -0.1120 -0.6554 0.131 Uiso 1 1 calc R U A -1
C53 C 0.4346(6) -0.1794(10) -0.6208(10) 0.141(12) Uani 1 1 d G U A -1
H53 H 0.4502 -0.1255 -0.5860 0.170 Uiso 1 1 calc R U A -1
C55 C 0.2965(4) -0.3265(17) -0.8124(12) 0.165(13) Uani 1 1 d G U A -1
H55 H 0.2666 -0.3209 -0.8408 0.198 Uiso 1 1 calc R U A -1
C56 C 0.3202(5) -0.2461(14) -0.7602(12) 0.172(13) Uani 1 1 d G U A -1
H56 H 0.3059 -0.1875 -0.7541 0.207 Uiso 1 1 calc R U A -1
C57 C 0.5027(12) -0.075(2) 0.220(2) 0.072(12) Uani 1 1 d . . . .
H57 H 0.5224 -0.0774 0.2785 0.087 Uiso 1 1 calc R U . .
C58 C 0.4624(14) -0.066(3) 0.202(3) 0.101(15) Uani 1 1 d . U . .
H58 H 0.4542 -0.0625 0.2506 0.121 Uiso 1 1 calc R U . .
C59 C 0.4297(14) -0.063(2) 0.119(3) 0.075(11) Uani 1 1 d . . . .
C60 C 0.4446(13) -0.076(3) 0.047(3) 0.069(11) Uani 1 1 d . . . .
C61 C 0.4890(12) -0.079(2) 0.061(3) 0.064(10) Uani 1 1 d . . . .
C62 C 0.5171(13) -0.079(2) 0.150(3) 0.091(14) Uani 1 1 d . . . .
H62 H 0.5467 -0.0825 0.1633 0.109 Uiso 1 1 calc R U . .
C63 C 0.3866(15) -0.061(2) 0.103(3) 0.092(13) Uani 1 1 d . . . .
H63 H 0.3769 -0.0617 0.1500 0.110 Uiso 1 1 calc R U . .
C64 C 0.3579(12) -0.057(2) 0.016(4) 0.083(13) Uani 1 1 d . . . .
H64 H 0.3289 -0.0459 0.0054 0.100 Uiso 1 1 calc R U . .
C65 C 0.3692(13) -0.070(2) -0.056(3) 0.065(10) Uani 1 1 d . . . .
C66 C 0.4129(11) -0.0798(19) -0.042(3) 0.058(10) Uani 1 1 d . . . .
C67 C 0.4245(12) -0.096(2) -0.114(3) 0.075(11) Uani 1 1 d . . . .
C68 C 0.4719(15) -0.099(2) -0.099(3) 0.092(13) Uani 1 1 d . . . .
H68 H 0.4817 -0.1009 -0.1451 0.111 Uiso 1 1 calc R U . .
C69 C 0.4992(11) -0.099(2) -0.011(3) 0.067(10) Uani 1 1 d . . . .
H69 H 0.5281 -0.1136 0.0013 0.081 Uiso 1 1 calc R U . .
C70 C 0.3376(13) -0.076(3) -0.140(4) 0.113(17) Uani 1 1 d . . . .
H70 H 0.3085 -0.0721 -0.1491 0.136 Uiso 1 1 calc R U . .
C71 C 0.3512(17) -0.088(3) -0.215(3) 0.116(17) Uani 1 1 d . . . .
H71 H 0.3308 -0.0858 -0.2733 0.139 Uiso 1 1 calc R U . .
C72 C 0.3945(14) -0.103(3) -0.200(3) 0.102(14) Uani 1 1 d . . . .
H72 H 0.4031 -0.1171 -0.2464 0.122 Uiso 1 1 calc R 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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C17 Au1 Au3 95.0(9) . .
C18 Au1 Au3 88.3(9) . .
C18 Au1 C17 176.5(13) . .
C19 Au2 Au4 93.1(8) . .
C20 Au2 Au4 90.5(8) . .
C20 Au2 C19 175.3(13) . .
C37 Au3 Au1 85.8(8) . .
C39 Au3 Au1 98.2(8) 2_545 .
C39 Au3 C37 175.2(12) 2_545 .
C38 Au4 Au2 91.6(8) . .
C40 Au4 Au2 87.7(8) . .
C40 Au4 C38 177.8(15) . .
N1 Zn1 N5 90.0(9) 4_545 2_545
N2 Zn1 N1 178.5(12) . 4_545
N2 Zn1 N3 87.3(9) . .
N2 Zn1 N5 91.3(10) . 2_545
N3 Zn1 N1 91.9(9) . 4_545
N3 Zn1 N5 91.3(9) . 2_545
N4 Zn1 N1 89.8(10) 2 4_545
N4 Zn1 N2 91.0(10) 2 .
N4 Zn1 N3 178.2(12) 2 .
N4 Zn1 N5 89.4(12) 2 2_545
N4 Zn1 N6 92.3(11) 2 .
N6 Zn1 N1 88.3(9) . 4_545
N6 Zn1 N2 90.3(10) . .
N6 Zn1 N3 87.1(10) . .
N6 Zn1 N5 177.6(11) . 2_545
N7 Zn2 N9 89.3(9) 4_545 .
N7 Zn2 N10 89.7(9) 4_545 .
N7 Zn2 N12 88.5(9) 4_545 .
N8 Zn2 N7 178.3(10) . 4_545
N8 Zn2 N9 89.3(9) . .
N8 Zn2 N10 91.3(9) . .
N8 Zn2 N11 88.3(9) . 2_554
N8 Zn2 N12 90.4(9) . .
N9 Zn2 N10 88.6(11) . .
N11 Zn2 N7 93.1(9) 2_554 4_545
N11 Zn2 N9 177.6(11) 2_554 .
N11 Zn2 N10 91.6(8) 2_554 .
N11 Zn2 N12 89.4(10) 2_554 .
N12 Zn2 N9 90.5(10) . .
N12 Zn2 N10 178.0(12) . .
C1 N1 Zn1 121.0(18) . 4_444
C5 N1 Zn1 124(2) . 4_444
C5 N1 C1 115(2) . .
C14 N2 Zn1 121(2) . .
C15 N2 Zn1 124(2) . .
C15 N2 C14 115(2) . .
C18 N3 Zn1 167(2) . .
C19 N4 Zn1 164(3) . 2_554
C17 N5 Zn1 166(3) . 2_544
C20 N6 Zn1 172(3) . .
C21 N7 Zn2 119.5(18) . 4_444
C21 N7 C25 119(2) . .
C25 N7 Zn2 121.2(16) . 4_444
C34 N8 Zn2 117.3(17) . .
C35 N8 Zn2 127.4(19) . .
C35 N8 C34 115(2) . .
C37 N9 Zn2 162(3) . .
C38 N10 Zn2 171(3) . .
C40 N11 Zn2 172(3) . 2
C39 N12 Zn2 173(3) . .
C2 C1 N1 123(2) . .
C1 C2 C3 121(2) . .
C2 C3 C6 122(2) . .
C4 C3 C2 115(2) . .
C4 C3 C6 123(2) . .
C3 C4 C5 119(2) . .
N1 C5 C4 126(3) . .
C7 C6 C3 122(2) . .
C11 C6 C3 122(3) . .
C11 C6 C7 116(2) . .
C8 C7 C6 124(2) . .
C7 C8 C9 117(2) . .
C8 C9 C12 121(2) . .
C10 C9 C8 117(2) . .
C10 C9 C12 122(3) . .
C9 C10 C11 123(3) . .
C6 C11 C10 121(2) . .
C13 C12 C9 119(3) . .
C16 C12 C9 124(3) . .
C16 C12 C13 116(3) . .
C14 C13 C12 120(3) . .
C13 C14 N2 123(3) . .
N2 C15 C16 124(3) . .
C12 C16 C15 122(3) . .
N5 C17 Au1 175(3) . .
N3 C18 Au1 177(3) . .
N4 C19 Au2 176(3) . .
N6 C20 Au2 173(3) . .
N7 C21 C22 122(3) . .
C21 C22 C23 122(3) . .
C22 C23 C26 121(3) . .
C24 C23 C22 113(2) . .
C24 C23 C26 125(3) . .
C23 C24 C25 125(2) . .
C24 C25 N7 119(2) . .
C27 C26 C23 119(3) . .
C31 C26 C23 122(3) . .
C31 C26 C27 118(3) . .
C26 C27 C28 120(2) . .
C29 C28 C27 120(2) . .
C28 C29 C32 118(2) . .
C30 C29 C28 119(2) . .
C30 C29 C32 124(2) . .
C29 C30 C31 126(3) . .
C26 C31 C30 118(3) . .
C33 C32 C29 119(2) . .
C33 C32 C36 118(2) . .
C36 C32 C29 123(2) . .
C32 C33 C34 120(2) . .
N8 C34 C33 123(2) . .
N8 C35 C36 126(3) . .
C32 C36 C35 119(2) . .
N9 C37 Au3 171(3) . .
N10 C38 Au4 176(3) . .
N12 C39 Au3 172(3) . 2_544
N11 C40 Au4 177(3) . .
C55 C54 C49 120.7 . .
C42 C41 C46 120.6 . .
C41 C42 C43 120.8 . .
C42 C43 C44 119.0 . .
C42 C43 C47 122.4 . .
C44 C43 C47 118.6 . .
C45 C44 C43 119.9 . .
C50 C44 C43 120.0 . .
C50 C44 C45 120.1 . .
C44 C45 C53 118.5 . .
C46 C45 C44 119.1 . .
C46 C45 C53 122.4 . .
C41 C46 C45 120.8 . .
C48 C47 C43 121.4 . .
C47 C48 C49 121.4 . .
C54 C49 C48 122.4 . .
C54 C49 C50 119.1 . .
C50 C49 C48 118.5 . .
C44 C50 C49 120.1 . .
C44 C50 C51 120.1 . .
C49 C50 C51 119.8 . .
C50 C51 C52 118.5 . .
C56 C51 C50 119.1 . .
C56 C51 C52 122.5 . .
C53 C52 C51 121.4 . .
C52 C53 C45 121.4 . .
C56 C55 C54 120.6 . .
C55 C56 C51 120.8 . .
C58 C57 C62 119(4) . .
C57 C58 C59 127(5) . .
C58 C59 C60 113(4) . .
C63 C59 C58 125(5) . .
C63 C59 C60 121(4) . .
C61 C60 C59 123(3) . .
C61 C60 C66 119(3) . .
C66 C60 C59 118(4) . .
C62 C61 C60 115(4) . .
C69 C61 C60 117(3) . .
C69 C61 C62 127(4) . .
C61 C62 C57 123(4) . .
C59 C63 C64 118(4) . .
C63 C64 C65 125(4) . .
C64 C65 C66 119(4) . .
C70 C65 C64 120(5) . .
C70 C65 C66 121(4) . .
C65 C66 C60 120(4) . .
C67 C66 C60 121(4) . .
C67 C66 C65 119(4) . .
C66 C67 C68 119(4) . .
C72 C67 C66 122(4) . .
C72 C67 C68 119(4) . .
C69 C68 C67 114(3) . .
C61 C69 C68 127(4) . .
C65 C70 C71 118(4) . .
C72 C71 C70 120(4) . .
C67 C72 C71 119(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au3 3.2142(15) .
Au1 C17 1.97(3) .
Au1 C18 1.96(3) .
Au2 Au4 3.0529(14) .
Au2 C19 2.03(3) .
Au2 C20 1.98(3) .
Au3 C37 2.03(3) .
Au3 C39 1.96(3) 2_545
Au4 C38 1.97(3) .
Au4 C40 1.96(4) .
Zn1 N1 2.19(2) 4_545
Zn1 N2 2.16(2) .
Zn1 N3 2.18(2) .
Zn1 N4 2.10(3) 2
Zn1 N5 2.20(3) 2_545
Zn1 N6 2.14(2) .
Zn2 N7 2.143(19) 4_545
Zn2 N8 2.14(2) .
Zn2 N9 2.17(3) .
Zn2 N10 2.18(2) .
Zn2 N11 2.14(2) 2_554
Zn2 N12 2.16(3) .
N1 Zn1 2.19(2) 4_444
N1 C1 1.35(3) .
N1 C5 1.26(3) .
N2 C14 1.41(3) .
N2 C15 1.33(3) .
N3 C18 1.15(4) .
N4 Zn1 2.10(3) 2_554
N4 C19 1.14(4) .
N5 Zn1 2.20(3) 2_544
N5 C17 1.15(4) .
N6 C20 1.15(3) .
N7 Zn2 2.143(19) 4_444
N7 C21 1.28(3) .
N7 C25 1.38(3) .
N8 C34 1.36(3) .
N8 C35 1.31(3) .
N9 C37 1.07(4) .
N10 C38 1.12(3) .
N11 Zn2 2.14(2) 2
N11 C40 1.16(4) .
N12 C39 1.13(4) .
C1 C2 1.35(3) .
C2 C3 1.38(3) .
C3 C4 1.36(4) .
C3 C6 1.50(4) .
C4 C5 1.41(3) .
C6 C7 1.41(4) .
C6 C11 1.36(3) .
C7 C8 1.36(3) .
C8 C9 1.46(3) .
C9 C10 1.33(4) .
C9 C12 1.50(4) .
C10 C11 1.37(3) .
C12 C13 1.42(4) .
C12 C16 1.36(3) .
C13 C14 1.36(3) .
C15 C16 1.38(3) .
C21 C22 1.38(3) .
C22 C23 1.41(3) .
C23 C24 1.33(3) .
C23 C26 1.43(3) .
C24 C25 1.37(3) .
C26 C27 1.42(4) .
C26 C31 1.38(3) .
C27 C28 1.43(3) .
C28 C29 1.37(3) .
C29 C30 1.30(3) .
C29 C32 1.53(3) .
C30 C31 1.41(3) .
C32 C33 1.36(3) .
C32 C36 1.37(3) .
C33 C34 1.38(3) .
C35 C36 1.37(3) .
C39 Au3 1.96(3) 2_544
C54 C49 1.4030 .
C54 C55 1.3920 .
C41 C42 1.3921 .
C41 C46 1.3927 .
C42 C43 1.4027 .
C43 C44 1.4272 .
C43 C47 1.4361 .
C44 C45 1.4263 .
C44 C50 1.4253 .
C45 C46 1.4022 .
C45 C53 1.4370 .
C47 C48 1.3596 .
C48 C49 1.4366 .
C49 C50 1.4269 .
C50 C51 1.4274 .
C51 C52 1.4371 .
C51 C56 1.4021 .
C52 C53 1.3590 .
C55 C56 1.3917 .
C57 C58 1.27(4) .
C57 C62 1.39(4) .
C58 C59 1.37(5) .
C59 C60 1.45(5) .
C59 C63 1.37(4) .
C60 C61 1.41(4) .
C60 C66 1.42(4) .
C61 C62 1.39(4) .
C61 C69 1.36(4) .
C63 C64 1.37(5) .
C64 C65 1.38(4) .
C65 C66 1.40(4) .
C65 C70 1.37(5) .
C66 C67 1.39(5) .
C67 C68 1.51(4) .
C67 C72 1.37(5) .
C68 C69 1.37(4) .
C70 C71 1.47(6) .
C71 C72 1.38(5) .
