#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:25:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549918.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_1549918
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_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.934(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.219(3)
_cell_length_b                   12.9438(10)
_cell_length_c                   16.3125(13)
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.84
_cell_measurement_theta_min      2.50
_cell_volume                     6506.3(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      119.94
_diffrn_measured_fraction_theta_full 0.991
_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  0.0920
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            228772
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.882
_diffrn_reflns_theta_min         2.211
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.763
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1453 before and 0.0955 after correction. The Ratio of minimum to maximum transmission is 0.5989. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         13.021
_refine_diff_density_min         -6.265
_refine_diff_density_rms         0.519
_refine_ls_abs_structure_details
;
 Flack x determined using 11845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.014(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         32375
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0738
_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)+(0.1150P)²+229.2700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2090
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                27866
_reflns_number_total             32375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02677g2.cif
_cod_data_source_block           mo_mm424_0m
_cod_depositor_comments
'Adding full bibliography for 1549915--1549918.cif.'
_cod_original_cell_volume        6506.4(9)
_cod_database_code               1549918
_shelx_shelxl_version_number     2016/6
_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   0.829
_shelx_estimated_absorpt_t_min   0.288
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.853(16)
 0.147(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C48) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27),
  C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36),
 C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C52(H52), C53(H53), C54(H54),
  C55(H55), C56(H56), C57(H57), C58(H58), C62(H62), C63(H63), C64(H64),
 C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
;
_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
Au1 Au 0.39980(2) 0.51896(4) 0.29265(3) 0.01837(10) Uani 1 1 d . .
Au2 Au 0.42913(2) 1.01877(4) 0.29232(3) 0.01782(10) Uani 1 1 d . .
Au3 Au 0.50138(2) 0.50421(5) 0.34137(4) 0.02051(11) Uani 1 1 d . .
Au4 Au 0.52772(2) 1.00072(5) 0.36510(4) 0.02152(12) Uani 1 1 d . .
Zn1 Zn 0.41231(6) 0.75275(14) 0.04076(12) 0.0118(2) Uani 1 1 d . .
Zn2 Zn 0.51683(6) 0.74794(13) 0.60633(11) 0.0109(2) Uani 1 1 d . .
N1 N 0.3450(4) 0.8006(9) -0.0292(8) 0.0115(17) Uani 1 1 d . .
N2 N -0.0208(4) 0.7918(9) -0.3909(9) 0.0155(19) Uani 1 1 d . .
N3 N 0.3958(4) 0.6567(11) 0.1335(11) 0.022(2) Uani 1 1 d . .
N4 N 0.4304(5) 1.1550(11) 0.4535(9) 0.020(2) Uani 1 1 d . .
N5 N 0.4024(5) 0.3750(10) 0.4489(9) 0.018(2) Uani 1 1 d . .
N6 N 0.4195(5) 0.8777(10) 0.1306(10) 0.020(2) Uani 1 1 d . .
N7 N 0.4492(4) 0.7753(8) 0.5420(9) 0.017(2) Uani 1 1 d . .
N8 N 0.0858(4) 0.7758(11) 0.1713(8) 0.018(2) Uani 1 1 d . .
N9 N 0.5140(5) 0.6342(12) 0.5102(10) 0.025(3) Uani 1 1 d . .
N10 N 0.5289(5) 0.8622(12) 0.5229(11) 0.025(3) Uani 1 1 d . .
N11 N 0.5224(5) 0.8629(13) 0.7037(11) 0.026(3) Uani 1 1 d . .
N12 N 0.5044(5) 0.3669(12) 0.1861(11) 0.027(3) Uani 1 1 d . .
C1 C 0.3274(5) 0.8021(13) -0.1188(9) 0.018(2) Uani 1 1 d . .
H1 H 0.345887 0.790988 -0.150416 0.022 Uiso 1 1 calc R .
C2 C 0.2842(4) 0.8188(12) -0.1656(10) 0.018(2) Uani 1 1 d . .
H2 H 0.273514 0.818458 -0.228326 0.021 Uiso 1 1 calc R .
C3 C 0.2550(5) 0.8366(11) -0.1221(10) 0.017(2) Uani 1 1 d . .
C4 C 0.2744(5) 0.8388(13) -0.0302(10) 0.020(2) Uani 1 1 d . .
H4 H 0.257005 0.852864 0.003253 0.023 Uiso 1 1 calc R .
C5 C 0.3176(4) 0.8215(12) 0.0129(8) 0.016(2) Uani 1 1 d . .
H5 H 0.329199 0.824240 0.075642 0.019 Uiso 1 1 calc R .
C6 C 0.2083(4) 0.8446(10) -0.1686(10) 0.015(2) Uani 1 1 d . .
C7 C 0.1891(4) 0.8281(10) -0.2617(9) 0.0139(19) Uani 1 1 d . .
H7 H 0.207050 0.818553 -0.294847 0.017 Uiso 1 1 calc R .
C8 C 0.1448(4) 0.8259(9) -0.3036(9) 0.0138(18) Uani 1 1 d . .
H8 H 0.132676 0.813077 -0.365339 0.017 Uiso 1 1 calc R .
C9 C 0.1168(5) 0.8421(12) -0.2579(10) 0.018(2) Uani 1 1 d . .
C10 C 0.1354(5) 0.8657(12) -0.1707(10) 0.020(2) Uani 1 1 d . .
H10 H 0.117136 0.881881 -0.139381 0.024 Uiso 1 1 calc R .
C11 C 0.1800(4) 0.8669(12) -0.1254(10) 0.019(2) Uani 1 1 d . .
H11 H 0.191566 0.883168 -0.064205 0.023 Uiso 1 1 calc R .
C12 C 0.0688(4) 0.8302(10) -0.3039(10) 0.015(2) Uani 1 1 d . .
C13 C 0.0477(5) 0.8447(13) -0.3947(10) 0.021(2) Uani 1 1 d . .
H13 H 0.063371 0.867968 -0.429392 0.025 Uiso 1 1 calc R .
C14 C 0.0035(4) 0.8247(15) -0.4339(11) 0.024(3) Uani 1 1 d . .
H14 H -0.010195 0.835482 -0.495821 0.029 Uiso 1 1 calc R .
C15 C -0.0005(5) 0.7788(11) -0.3030(9) 0.017(2) Uani 1 1 d . .
H15 H -0.017344 0.756913 -0.270152 0.021 Uiso 1 1 calc R .
C16 C 0.0433(5) 0.7953(12) -0.2578(10) 0.018(2) Uani 1 1 d . .
H16 H 0.056079 0.783196 -0.196007 0.022 Uiso 1 1 calc R .
C17 C 0.4010(5) 0.4293(12) 0.3916(10) 0.018(2) Uani 1 1 d . .
C18 C 0.3970(5) 0.6074(14) 0.1898(13) 0.023(3) Uani 1 1 d . .
C19 C 0.4313(5) 1.1068(12) 0.3938(11) 0.020(3) Uani 1 1 d . .
C20 C 0.4237(6) 0.9316(13) 0.1907(13) 0.023(3) Uani 1 1 d . .
C21 C 0.4244(5) 0.6905(11) 0.5129(11) 0.021(3) Uani 1 1 d . .
H21 H 0.437885 0.624601 0.526544 0.025 Uiso 1 1 calc R .
C22 C 0.3794(5) 0.6953(11) 0.4629(13) 0.025(3) Uani 1 1 d . .
H22 H 0.362368 0.634278 0.445596 0.030 Uiso 1 1 calc R .
C23 C 0.3604(4) 0.7953(12) 0.4395(10) 0.019(2) Uani 1 1 d . .
C24 C 0.3875(5) 0.8812(12) 0.4689(11) 0.021(2) Uani 1 1 d . .
H24 H 0.375952 0.948942 0.454852 0.025 Uiso 1 1 calc R .
C25 C 0.4316(4) 0.8673(10) 0.5190(11) 0.018(2) Uani 1 1 d . .
H25 H 0.449576 0.926572 0.537254 0.022 Uiso 1 1 calc R .
C26 C 0.3140(5) 0.8045(11) 0.3856(11) 0.020(2) Uani 1 1 d . .
C27 C 0.2938(4) 0.7291(12) 0.3217(11) 0.024(3) Uani 1 1 d . .
H27 H 0.311120 0.677271 0.309828 0.029 Uiso 1 1 calc R .
C28 C 0.2493(5) 0.7280(15) 0.2753(14) 0.032(4) Uani 1 1 d . .
H28 H 0.236443 0.676479 0.231894 0.039 Uiso 1 1 calc R .
C29 C 0.2234(4) 0.8047(11) 0.2936(10) 0.019(2) Uani 1 1 d . .
C30 C 0.2440(4) 0.8833(10) 0.3532(10) 0.018(2) Uani 1 1 d . .
H30 H 0.227031 0.937653 0.362773 0.021 Uiso 1 1 calc R .
C31 C 0.2883(5) 0.8841(10) 0.3984(10) 0.020(2) Uani 1 1 d . .
H31 H 0.301452 0.938765 0.438337 0.024 Uiso 1 1 calc R .
C32 C 0.1757(4) 0.7976(10) 0.2498(10) 0.017(2) Uani 1 1 d . .
C33 C 0.1558(5) 0.7029(11) 0.2277(12) 0.024(3) Uani 1 1 d . .
H33 H 0.172823 0.641705 0.241949 0.029 Uiso 1 1 calc R .
C34 C 0.1111(5) 0.6960(10) 0.1845(13) 0.025(3) Uani 1 1 d . .
H34 H 0.098513 0.630388 0.163968 0.030 Uiso 1 1 calc R .
C35 C 0.1046(5) 0.8717(10) 0.1937(10) 0.018(2) Uani 1 1 d . .
H35 H 0.086477 0.931030 0.182133 0.022 Uiso 1 1 calc R .
C36 C 0.1487(5) 0.8843(10) 0.2322(11) 0.019(2) Uani 1 1 d . .
H36 H 0.160787 0.951486 0.246843 0.023 Uiso 1 1 calc R .
C37 C 0.5093(5) 0.5861(13) 0.4480(11) 0.022(3) Uani 1 1 d . .
C38 C 0.5292(5) 0.9140(13) 0.4653(12) 0.023(3) Uani 1 1 d . .
C39 C 0.5007(6) 0.4193(14) 0.2388(12) 0.026(3) Uani 1 1 d . .
C40 C 0.5253(5) 1.0863(15) 0.2623(13) 0.027(3) Uani 1 1 d . .
C41 C 0.1092(9) 1.129(3) -0.0603(15) 0.050(7) Uani 1 1 d . .
H41 H 0.078640 1.121994 -0.088888 0.060 Uiso 1 1 calc R .
C42 C 0.1307(11) 1.041(3) -0.004(2) 0.055(7) Uani 1 1 d . U
H42 H 0.115903 0.982023 0.004944 0.065 Uiso 1 1 calc R .
C43 C 0.1741(10) 1.054(2) 0.033(2) 0.052(6) Uani 1 1 d . U
C44 C 0.1953(5) 1.1491(12) 0.0207(10) 0.022(2) Uani 1 1 d . .
C45 C 0.1729(9) 1.228(2) -0.0313(15) 0.047(6) Uani 1 1 d . .
C46 C 0.1259(12) 1.225(3) -0.080(2) 0.068(8) Uani 1 1 d . U
H46 H 0.109018 1.276906 -0.118194 0.082 Uiso 1 1 calc R .
C47 C 0.1991(13) 0.970(2) 0.091(2) 0.055(9) Uani 1 1 d . .
H47 H 0.186202 0.908593 0.101042 0.066 Uiso 1 1 calc R .
C48 C 0.2416(12) 0.989(2) 0.126(2) 0.050(6) Uani 1 1 d . U
H48 H 0.258108 0.934424 0.162267 0.060 Uiso 1 1 calc R .
C49 C 0.2665(13) 1.074(3) 0.120(2) 0.070(11) Uani 1 1 d . .
C50 C 0.2411(8) 1.152(2) 0.0653(14) 0.045(6) Uani 1 1 d . .
C51 C 0.2645(8) 1.247(2) 0.0555(15) 0.042(5) Uani 1 1 d . .
C52 C 0.2376(7) 1.3222(19) -0.0008(14) 0.038(4) Uani 1 1 d . .
H52 H 0.251091 1.382922 -0.011203 0.045 Uiso 1 1 calc R .
C53 C 0.1946(10) 1.315(2) -0.0410(16) 0.050(6) Uani 1 1 d . .
H53 H 0.178734 1.370383 -0.076824 0.060 Uiso 1 1 calc R .
C54 C 0.3121(8) 1.089(3) 0.1578(16) 0.050(7) Uani 1 1 d . .
H54 H 0.329240 1.034689 0.192458 0.060 Uiso 1 1 calc R .
C55 C 0.3315(11) 1.169(4) 0.149(2) 0.067(10) Uani 1 1 d . .
H55 H 0.362075 1.173297 0.178013 0.080 Uiso 1 1 calc R .
C56 C 0.3073(10) 1.256(3) 0.094(2) 0.072(12) Uani 1 1 d . .
H56 H 0.321991 1.315573 0.086430 0.086 Uiso 1 1 calc R .
C57 C 0.1279(7) 0.5708(14) -0.3783(15) 0.037(5) Uani 1 1 d . .
H57 H 0.107263 0.568607 -0.437231 0.044 Uiso 1 1 calc R .
C58 C 0.1715(7) 0.5657(15) -0.3637(13) 0.034(4) Uani 1 1 d . .
H58 H 0.180450 0.561863 -0.412504 0.041 Uiso 1 1 calc R .
C59 C 0.2019(5) 0.5660(11) -0.2799(11) 0.022(3) Uani 1 1 d . .
C60 C 0.1879(6) 0.5744(11) -0.2061(11) 0.022(3) Uani 1 1 d . .
C61 C 0.1430(6) 0.5812(12) -0.2223(15) 0.028(4) Uani 1 1 d . .
C62 C 0.1137(6) 0.5789(13) -0.3099(15) 0.034(5) Uani 1 1 d . .
H62 H 0.083409 0.583121 -0.322142 0.041 Uiso 1 1 calc R .
C63 C 0.2488(7) 0.5591(15) -0.2577(15) 0.033(4) Uani 1 1 d . .
H63 H 0.259088 0.554935 -0.304727 0.040 Uiso 1 1 calc R .
C64 C 0.2773(6) 0.5583(13) -0.1768(16) 0.032(4) Uani 1 1 d . .
H64 H 0.307172 0.550496 -0.167086 0.039 Uiso 1 1 calc R .
C65 C 0.2644(5) 0.5690(11) -0.1012(12) 0.024(3) Uani 1 1 d . .
C66 C 0.2194(5) 0.5770(11) -0.1175(11) 0.020(3) Uani 1 1 d . .
C67 C 0.2053(6) 0.5914(13) -0.0470(12) 0.024(3) Uani 1 1 d . .
C68 C 0.1592(6) 0.5990(13) -0.0642(15) 0.031(4) Uani 1 1 d . .
H68 H 0.149431 0.608544 -0.016921 0.037 Uiso 1 1 calc R .
C69 C 0.1305(6) 0.5924(13) -0.1478(13) 0.027(3) Uani 1 1 d . .
H69 H 0.100470 0.595272 -0.157935 0.032 Uiso 1 1 calc R .
C70 C 0.2942(7) 0.5723(16) -0.0163(15) 0.036(4) Uani 1 1 d . .
H70 H 0.324212 0.565181 -0.005326 0.043 Uiso 1 1 calc R .
C71 C 0.2807(7) 0.5860(16) 0.0542(14) 0.038(5) Uani 1 1 d . .
H71 H 0.301690 0.589069 0.112709 0.045 Uiso 1 1 calc R .
C72 C 0.2360(8) 0.5953(17) 0.0399(13) 0.037(4) Uani 1 1 d . .
H72 H 0.227023 0.604116 0.088348 0.044 Uiso 1 1 calc R .
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'
Au Au -2.0133 8.8022 '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'
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 93.7(4) . .
C17 Au1 C18 178.2(7) . .
C18 Au1 Au3 87.5(5) . .
C19 Au2 Au4 91.1(5) . .
C20 Au2 Au4 91.8(5) . .
C20 Au2 C19 177.0(7) . .
C37 Au3 Au1 88.2(5) . .
C37 Au3 C39 173.4(7) . .
C39 Au3 Au1 98.4(5) . .
C38 Au4 Au2 93.3(5) . .
C38 Au4 C40 178.8(8) . .
C40 Au4 Au2 86.0(5) . .
N2 Zn1 N1 178.9(5) 4_565 .
N2 Zn1 N3 88.1(5) 4_565 .
N2 Zn1 N5 90.8(5) 4_565 2_564
N3 Zn1 N1 92.9(5) . .
N4 Zn1 N1 88.9(5) 2_574 .
N4 Zn1 N2 90.1(6) 2_574 4_565
N4 Zn1 N3 178.2(7) 2_574 .
N4 Zn1 N5 88.5(5) 2_574 2_564
N4 Zn1 N6 92.7(6) 2_574 .
N5 Zn1 N1 89.6(5) 2_564 .
N5 Zn1 N3 91.8(5) 2_564 .
N6 Zn1 N1 88.5(5) . .
N6 Zn1 N2 91.0(5) . 4_565
N6 Zn1 N3 87.1(6) . .
N6 Zn1 N5 177.8(6) . 2_564
N7 Zn2 N8 178.6(5) . 4_565
N7 Zn2 N9 90.3(5) . .
N7 Zn2 N10 89.1(5) . .
N7 Zn2 N11 91.9(5) . .
N9 Zn2 N8 90.5(6) . 4_565
N9 Zn2 N10 88.6(7) . .
N9 Zn2 N11 177.6(6) . .
N10 Zn2 N8 89.7(5) . 4_565
N11 Zn2 N8 87.3(6) . 4_565
N11 Zn2 N10 90.4(6) . .
N12 Zn2 N7 90.4(6) 2_565 .
N12 Zn2 N8 90.8(6) 2_565 4_565
N12 Zn2 N9 90.2(7) 2_565 .
N12 Zn2 N10 178.7(8) 2_565 .
N12 Zn2 N11 90.9(7) 2_565 .
C1 N1 Zn1 120.7(9) . .
C5 N1 Zn1 122.7(9) . .
C5 N1 C1 116.3(11) . .
C14 N2 Zn1 121.8(11) . 4_464
C14 N2 C15 116.3(12) . .
C15 N2 Zn1 121.7(10) . 4_464
C18 N3 Zn1 164.6(14) . .
C19 N4 Zn1 165.6(14) . 2_575
C17 N5 Zn1 166.0(13) . 2_565
C20 N6 Zn1 167.4(15) . .
C21 N7 Zn2 115.5(9) . .
C25 N7 Zn2 124.5(9) . .
C25 N7 C21 119.3(12) . .
C34 N8 Zn2 118.1(10) . 4_464
C34 N8 C35 118.2(12) . .
C35 N8 Zn2 123.6(10) . 4_464
C37 N9 Zn2 168.2(15) . .
C38 N10 Zn2 167.0(15) . .
C40 N11 Zn2 171.1(18) 2_575 .
C39 N12 Zn2 170.1(17) . 2_564
N1 C1 C2 122.9(13) . .
C1 C2 C3 121.1(13) . .
C2 C3 C6 123.1(13) . .
C4 C3 C2 114.4(13) . .
C4 C3 C6 122.4(14) . .
C5 C4 C3 121.9(14) . .
N1 C5 C4 123.2(12) . .
C7 C6 C3 120.7(13) . .
C11 C6 C3 122.6(14) . .
C11 C6 C7 116.7(11) . .
C8 C7 C6 120.2(12) . .
C7 C8 C9 122.2(13) . .
C8 C9 C12 120.8(13) . .
C10 C9 C8 117.1(13) . .
C10 C9 C12 122.1(14) . .
C9 C10 C11 122.5(14) . .
C10 C11 C6 121.0(14) . .
C13 C12 C9 122.5(13) . .
C13 C12 C16 116.7(13) . .
C16 C12 C9 120.6(14) . .
C14 C13 C12 119.3(13) . .
N2 C14 C13 124.4(14) . .
N2 C15 C16 123.8(14) . .
C15 C16 C12 119.5(14) . .
N5 C17 Au1 178.2(15) . .
N3 C18 Au1 179.4(18) . .
N4 C19 Au2 175.8(15) . .
N6 C20 Au2 177.8(16) . .
N7 C21 C22 122.9(13) . .
C21 C22 C23 117.4(14) . .
C22 C23 C26 119.6(13) . .
C24 C23 C22 117.7(13) . .
C24 C23 C26 122.6(13) . .
C25 C24 C23 119.9(13) . .
N7 C25 C24 122.7(12) . .
C27 C26 C23 119.6(12) . .
C27 C26 C31 118.1(13) . .
C31 C26 C23 122.2(13) . .
C28 C27 C26 122.1(13) . .
C27 C28 C29 119.1(15) . .
C28 C29 C32 118.8(13) . .
C30 C29 C28 118.5(13) . .
C30 C29 C32 122.7(12) . .
C31 C30 C29 121.7(13) . .
C30 C31 C26 120.2(13) . .
C33 C32 C29 120.4(12) . .
C33 C32 C36 117.0(13) . .
C36 C32 C29 122.6(12) . .
C32 C33 C34 120.6(13) . .
N8 C34 C33 122.4(12) . .
C36 C35 N8 122.1(13) . .
C35 C36 C32 119.5(13) . .
N9 C37 Au3 179.7(19) . .
N10 C38 Au4 178.1(16) . .
N12 C39 Au3 172.8(17) . .
N11 C40 Au4 177.2(16) 2_574 .
C46 C41 C42 132(3) . .
C43 C42 C41 112(3) . .
C42 C43 C44 122(3) . .
C42 C43 C47 117(3) . .
C44 C43 C47 121(3) . .
C45 C44 C43 123(2) . .
C45 C44 C50 122(2) . .
C50 C44 C43 115(2) . .
C44 C45 C46 122(3) . .
C44 C45 C53 120(2) . .
C53 C45 C46 118(3) . .
C41 C46 C45 109(3) . .
C48 C47 C43 113(3) . .
C47 C48 C49 132(3) . .
C48 C49 C54 129(3) . .
C50 C49 C48 112(3) . .
C50 C49 C54 118(4) . .
C44 C50 C51 118(2) . .
C49 C50 C44 126(3) . .
C49 C50 C51 117(3) . .
C52 C51 C50 114(2) . .
C56 C51 C50 121(3) . .
C56 C51 C52 124(3) . .
C53 C52 C51 125(2) . .
C52 C53 C45 121(3) . .
C55 C54 C49 125(3) . .
C54 C55 C56 121(3) . .
C51 C56 C55 118(3) . .
C62 C57 C58 121.5(19) . .
C59 C58 C57 121(2) . .
C58 C59 C60 119.2(17) . .
C58 C59 C63 124.6(18) . .
C60 C59 C63 116.2(16) . .
C61 C60 C59 119.5(16) . .
C61 C60 C66 120.5(16) . .
C66 C60 C59 120.0(16) . .
C60 C61 C69 117.8(16) . .
C62 C61 C60 118(2) . .
C62 C61 C69 124.0(18) . .
C57 C62 C61 121(2) . .
C64 C63 C59 123.5(18) . .
C63 C64 C65 121.7(17) . .
C66 C65 C64 118.0(16) . .
C70 C65 C64 122.1(18) . .
C70 C65 C66 119.8(18) . .
C65 C66 C60 120.5(16) . .
C67 C66 C60 119.2(15) . .
C67 C66 C65 120.3(16) . .
C66 C67 C68 119.9(17) . .
C72 C67 C66 119.5(17) . .
C72 C67 C68 120.5(18) . .
C69 C68 C67 119.2(18) . .
C68 C69 C61 123.3(16) . .
C65 C70 C71 120.4(19) . .
C70 C71 C72 121.0(18) . .
C67 C72 C71 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 Au3 3.1703(9) .
Au1 C17 1.976(16) .
Au1 C18 2.004(19) .
Au2 Au4 3.0469(8) .
Au2 C19 1.989(16) .
Au2 C20 1.957(17) .
Au3 C37 1.970(15) .
Au3 C39 1.994(15) .
Au4 C38 1.968(16) .
Au4 C40 1.986(18) .
Zn1 N1 2.187(11) .
Zn1 N2 2.159(12) 4_565
Zn1 N3 2.180(15) .
Zn1 N4 2.110(14) 2_574
Zn1 N5 2.172(13) 2_564
Zn1 N6 2.136(13) .
Zn2 N7 2.126(12) .
Zn2 N8 2.156(12) 4_565
Zn2 N9 2.128(15) .
Zn2 N10 2.147(14) .
Zn2 N11 2.133(14) .
Zn2 N12 2.115(14) 2_565
N1 C1 1.356(18) .
N1 C5 1.355(17) .
N2 C14 1.323(19) .
N2 C15 1.349(19) .
N3 C18 1.11(2) .
N4 C19 1.17(2) .
N5 C17 1.16(2) .
N6 C20 1.17(2) .
N7 C21 1.347(19) .
N7 C25 1.318(17) .
N8 C34 1.298(19) .
N8 C35 1.377(19) .
N9 C37 1.15(2) .
N10 C38 1.16(2) .
N11 C40 1.14(2) 2_575
N12 C39 1.14(2) .
C1 C2 1.37(2) .
C2 C3 1.42(2) .
C3 C4 1.39(2) .
C3 C6 1.454(19) .
C4 C5 1.36(2) .
C6 C7 1.43(2) .
C6 C11 1.40(2) .
C7 C8 1.371(17) .
C8 C9 1.41(2) .
C9 C10 1.36(2) .
C9 C12 1.50(2) .
C10 C11 1.39(2) .
C12 C13 1.39(2) .
C12 C16 1.40(2) .
C13 C14 1.39(2) .
C15 C16 1.38(2) .
C21 C22 1.41(2) .
C22 C23 1.43(2) .
C23 C24 1.40(2) .
C23 C26 1.46(2) .
C24 C25 1.396(19) .
C26 C27 1.40(2) .
C26 C31 1.40(2) .
C27 C28 1.39(2) .
C28 C29 1.42(2) .
C29 C30 1.40(2) .
C29 C32 1.48(2) .
C30 C31 1.378(19) .
C32 C33 1.374(19) .
C32 C36 1.399(19) .
C33 C34 1.39(2) .
C35 C36 1.37(2) .
C41 C42 1.47(5) .
C41 C46 1.43(5) .
C42 C43 1.35(5) .
C43 C44 1.47(4) .
C43 C47 1.47(5) .
C44 C45 1.36(3) .
C44 C50 1.42(3) .
C45 C46 1.47(5) .
C45 C53 1.37(4) .
C47 C48 1.33(5) .
C48 C49 1.41(5) .
C49 C50 1.39(4) .
C49 C54 1.42(5) .
C50 C51 1.50(4) .
C51 C52 1.40(4) .
C51 C56 1.33(4) .
C52 C53 1.34(4) .
C54 C55 1.25(5) .
C55 C56 1.47(6) .
C57 C58 1.38(3) .
C57 C62 1.37(4) .
C58 C59 1.36(3) .
C59 C60 1.45(2) .
C59 C63 1.47(3) .
C60 C61 1.42(2) .
C60 C66 1.43(2) .
C61 C62 1.40(3) .
C61 C69 1.43(3) .
C63 C64 1.30(3) .
C64 C65 1.45(3) .
C65 C66 1.42(2) .
C65 C70 1.37(3) .
C66 C67 1.41(2) .
C67 C68 1.45(3) .
C67 C72 1.40(3) .
C68 C69 1.34(3) .
C70 C71 1.39(4) .
C71 C72 1.42(3) .
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.853(16)
2 0.147(16)
