# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19RPA003
_database_code_depnum_ccdc_archive 'CCDC 2178993'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MAM-330
_chemical_formula_moiety         'C11 H9 N3 S'
_chemical_formula_sum            'C11 H9 N3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         215.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   12.3905(2)
_cell_length_b                   11.4798(2)
_cell_length_c                   14.2875(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.8350(9)
_cell_angle_gamma                90
_cell_volume                     2027.71(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      4.9463
_cell_measurement_theta_max      79.1193
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.068
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896

_exptl_absorpt_coefficient_mu    2.558
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            77241
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         79.11
_diffrn_reflns_theta_full        79.11
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4383
_reflns_number_gt                3765
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0889
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_number_reflns         4383
_refine_ls_number_parameters     273
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0329P)²+1.9778P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.259
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.51714(3) 0.62517(3) 0.36003(3) 0.02014(10) Uani d . . . 1 . .
N N1 0.53194(10) 0.38476(11) 0.37181(9) 0.0172(3) Uani d . . . 1 . .
C C2 0.47313(12) 0.48684(14) 0.36366(10) 0.0172(3) Uani d . . . 1 . .
N N3 0.36806(10) 0.45227(12) 0.35640(9) 0.0185(3) Uani d . . . 1 . .
C C4 0.36028(13) 0.33188(14) 0.35940(12) 0.0213(3) Uani d . . . 1 . .
H H4 0.295422 0.287506 0.355385 0.026 Uiso calc U . R 1 . .
C C5 0.46152(13) 0.28966(14) 0.36904(12) 0.0209(3) Uani d . . . 1 . .
H H5 0.481516 0.209841 0.373203 0.025 Uiso calc U . R 1 . .
C C6 0.27701(13) 0.53057(15) 0.33582(12) 0.0224(3) Uani d . . . 1 . .
H H6A 0.271153 0.548553 0.268621 0.034 Uiso calc U . R 1 . .
H H6B 0.288443 0.602771 0.371725 0.034 Uiso calc U . R 1 . .
H H6C 0.210208 0.493065 0.353276 0.034 Uiso calc U . R 1 . .
C C7 0.64680(12) 0.37300(13) 0.37461(10) 0.0167(3) Uani d . . . 1 . .
C C8 0.71354(12) 0.44853(13) 0.42821(10) 0.0173(3) Uani d . . . 1 . .
H H8 0.682873 0.508427 0.463865 0.021 Uiso calc U . R 1 . .
C C9 0.82510(12) 0.43603(13) 0.42940(11) 0.0179(3) Uani d . . . 1 . .
H H9 0.871536 0.487287 0.465418 0.021 Uiso calc U . R 1 . .
C C10 0.86753(12) 0.34731(14) 0.37703(11) 0.0175(3) Uani d . . . 1 . .
C C11 0.80148(12) 0.27087(13) 0.32360(11) 0.0176(3) Uani d . . . 1 . .
H H11 0.832206 0.21044 0.288548 0.021 Uiso calc U . R 1 . .
C C12 0.69014(12) 0.28432(13) 0.32232(11) 0.0178(3) Uani d . . . 1 . .
H H12 0.643764 0.233321 0.285989 0.021 Uiso calc U . R 1 . .
C C1 1.07251(14) 0.31705(17) 0.37953(14) 0.0294(4) Uani d . . . 1 . .
N N2 0.98024(11) 0.33306(12) 0.37801(9) 0.0204(3) Uani d . . . 1 . .
S S21 0.01665(3) 0.66538(3) 0.35766(3) 0.01906(10) Uani d . . . 1 . .
N N21 0.03158(10) 0.90470(11) 0.37839(9) 0.0165(3) Uani d . . . 1 . .
C C22 -0.02650(12) 0.80245(13) 0.37453(10) 0.0169(3) Uani d . . . 1 . .
N N23 -0.13075(10) 0.83540(12) 0.38408(9) 0.0188(3) Uani d . . . 1 . .
C C24 -0.13800(13) 0.95556(14) 0.39253(11) 0.0205(3) Uani d . . . 1 . .
H H24 -0.202096 0.999125 0.399788 0.025 Uiso calc U . R 1 . .
C C25 -0.03823(13) 0.99868(14) 0.38856(11) 0.0197(3) Uani d . . . 1 . .
H H25 -0.018434 1.078593 0.392027 0.024 Uiso calc U . R 1 . .
C C26 -0.22191(13) 0.75487(15) 0.38599(13) 0.0255(4) Uani d . . . 1 . .
H H26A -0.289344 0.796574 0.368777 0.038 Uiso calc U . R 1 . .
H H26B -0.224819 0.722482 0.449233 0.038 Uiso calc U . R 1 . .
H H26C -0.212694 0.69153 0.341228 0.038 Uiso calc U . R 1 . .
C C27 0.14609(12) 0.91674(13) 0.37669(10) 0.0155(3) Uani d . . . 1 . .
C C28 0.21492(12) 0.84212(13) 0.42871(10) 0.0169(3) Uani d . . . 1 . .
H H28 0.185947 0.781187 0.464379 0.02 Uiso calc U . R 1 . .
C C29 0.32574(13) 0.85665(13) 0.42850(11) 0.0179(3) Uani d . . . 1 . .
H H29 0.373462 0.805568 0.463385 0.022 Uiso calc U . R 1 . .
C C30 0.36620(12) 0.94712(14) 0.37649(11) 0.0174(3) Uani d . . . 1 . .
C C31 0.29815(12) 1.02258(13) 0.32446(11) 0.0179(3) Uani d . . . 1 . .
H H31 0.327311 1.083886 0.289297 0.022 Uiso calc U . R 1 . .
C C32 0.18697(12) 1.00730(13) 0.32450(10) 0.0170(3) Uani d . . . 1 . .
H H32 0.139228 1.058058 0.289297 0.02 Uiso calc U . R 1 . .
C C21 0.57082(14) 0.97605(16) 0.37459(13) 0.0267(4) Uani d . . . 1 . .
N N22 0.47871(11) 0.96198(12) 0.37574(9) 0.0194(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . 1.6809(16) ?
N1 C2 . 1.381(2) ?
N1 C5 . 1.397(2) ?
N1 C7 . 1.4274(19) ?
C2 N3 . 1.358(2) ?
N3 C4 . 1.386(2) ?
N3 C6 . 1.457(2) ?
C4 C5 . 1.343(2) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 C12 . 1.392(2) ?
C7 C8 . 1.392(2) ?
C8 C9 . 1.389(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.388(2) ?
C9 H9 . 0.95 ?
C10 C11 . 1.393(2) ?
C10 N2 . 1.405(2) ?
C11 C12 . 1.387(2) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C1 N2 . 1.157(2) ?
S21 C22 . 1.6844(16) ?
N21 C22 . 1.3761(19) ?
N21 C25 . 1.396(2) ?
N21 C27 . 1.4274(19) ?
C22 N23 . 1.362(2) ?
N23 C24 . 1.388(2) ?
N23 C26 . 1.461(2) ?
C24 C25 . 1.336(2) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.389(2) ?
C27 C32 . 1.394(2) ?
C28 C29 . 1.383(2) ?
C28 H28 . 0.95 ?
C29 C30 . 1.390(2) ?
C29 H29 . 0.95 ?
C30 C31 . 1.389(2) ?
C30 N22 . 1.4052(19) ?
C31 C32 . 1.389(2) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C21 N22 . 1.154(2) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C5 . . 109.62(13) ?
C2 N1 C7 . . 127.03(13) ?
C5 N1 C7 . . 123.14(13) ?
N3 C2 N1 . . 104.84(13) ?
N3 C2 S1 . . 125.80(12) ?
N1 C2 S1 . . 129.34(12) ?
C2 N3 C4 . . 110.93(13) ?
C2 N3 C6 . . 124.08(13) ?
C4 N3 C6 . . 124.53(14) ?
C5 C4 N3 . . 107.25(14) ?
C5 C4 H4 . . 126.4 ?
N3 C4 H4 . . 126.4 ?
C4 C5 N1 . . 107.35(14) ?
C4 C5 H5 . . 126.3 ?
N1 C5 H5 . . 126.3 ?
N3 C6 H6A . . 109.5 ?
N3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C12 C7 C8 . . 120.98(14) ?
C12 C7 N1 . . 118.29(14) ?
C8 C7 N1 . . 120.73(14) ?
C9 C8 C7 . . 119.78(14) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 118.81(14) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 C11 . . 121.88(14) ?
C9 C10 N2 . . 119.48(14) ?
C11 C10 N2 . . 118.64(14) ?
C12 C11 C10 . . 118.98(14) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C11 C12 C7 . . 119.57(14) ?
C11 C12 H12 . . 120.2 ?
C7 C12 H12 . . 120.2 ?
C1 N2 C10 . . 177.49(17) ?
C22 N21 C25 . . 109.71(13) ?
C22 N21 C27 . . 126.85(13) ?
C25 N21 C27 . . 123.39(13) ?
N23 C22 N21 . . 104.83(13) ?
N23 C22 S21 . . 125.90(12) ?
N21 C22 S21 . . 129.23(12) ?
C22 N23 C24 . . 110.63(13) ?
C22 N23 C26 . . 124.45(14) ?
C24 N23 C26 . . 124.92(13) ?
C25 C24 N23 . . 107.39(14) ?
C25 C24 H24 . . 126.3 ?
N23 C24 H24 . . 126.3 ?
C24 C25 N21 . . 107.42(14) ?
C24 C25 H25 . . 126.3 ?
N21 C25 H25 . . 126.3 ?
N23 C26 H26A . . 109.5 ?
N23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 C32 . . 120.94(14) ?
C28 C27 N21 . . 120.45(13) ?
C32 C27 N21 . . 118.58(13) ?
C29 C28 C27 . . 119.91(14) ?
C29 C28 H28 . . 120.0 ?
C27 C28 H28 . . 120.0 ?
C28 C29 C30 . . 119.00(14) ?
C28 C29 H29 . . 120.5 ?
C30 C29 H29 . . 120.5 ?
C31 C30 C29 . . 121.62(14) ?
C31 C30 N22 . . 119.15(14) ?
C29 C30 N22 . . 119.23(14) ?
C32 C31 C30 . . 119.18(14) ?
C32 C31 H31 . . 120.4 ?
C30 C31 H31 . . 120.4 ?
C31 C32 C27 . . 119.35(14) ?
C31 C32 H32 . . 120.3 ?
C27 C32 H32 . . 120.3 ?
C21 N22 C30 . . 178.86(17) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . 0.21(16) ?
C7 N1 C2 N3 . . . . 175.11(13) ?
C5 N1 C2 S1 . . . . -178.22(12) ?
C7 N1 C2 S1 . . . . -3.3(2) ?
N1 C2 N3 C4 . . . . -0.27(17) ?
S1 C2 N3 C4 . . . . 178.23(12) ?
N1 C2 N3 C6 . . . . -172.77(14) ?
S1 C2 N3 C6 . . . . 5.7(2) ?
C2 N3 C4 C5 . . . . 0.24(19) ?
C6 N3 C4 C5 . . . . 172.70(15) ?
N3 C4 C5 N1 . . . . -0.10(18) ?
C2 N1 C5 C4 . . . . -0.06(18) ?
C7 N1 C5 C4 . . . . -175.21(14) ?
C2 N1 C7 C12 . . . . -136.58(16) ?
C5 N1 C7 C12 . . . . 37.7(2) ?
C2 N1 C7 C8 . . . . 43.3(2) ?
C5 N1 C7 C8 . . . . -142.41(15) ?
C12 C7 C8 C9 . . . . 0.4(2) ?
N1 C7 C8 C9 . . . . -179.55(13) ?
C7 C8 C9 C10 . . . . -0.4(2) ?
C8 C9 C10 C11 . . . . 0.0(2) ?
C8 C9 C10 N2 . . . . -179.58(14) ?
C9 C10 C11 C12 . . . . 0.4(2) ?
N2 C10 C11 C12 . . . . 179.95(14) ?
C10 C11 C12 C7 . . . . -0.4(2) ?
C8 C7 C12 C11 . . . . 0.0(2) ?
N1 C7 C12 C11 . . . . 179.92(13) ?
C25 N21 C22 N23 . . . . -1.05(16) ?
C27 N21 C22 N23 . . . . 176.38(13) ?
C25 N21 C22 S21 . . . . 176.78(12) ?
C27 N21 C22 S21 . . . . -5.8(2) ?
N21 C22 N23 C24 . . . . 0.74(17) ?
S21 C22 N23 C24 . . . . -177.18(12) ?
N21 C22 N23 C26 . . . . -178.74(14) ?
S21 C22 N23 C26 . . . . 3.3(2) ?
C22 N23 C24 C25 . . . . -0.16(18) ?
C26 N23 C24 C25 . . . . 179.32(15) ?
N23 C24 C25 N21 . . . . -0.50(18) ?
C22 N21 C25 C24 . . . . 0.98(18) ?
C27 N21 C25 C24 . . . . -176.55(14) ?
C22 N21 C27 C28 . . . . -42.6(2) ?
C25 N21 C27 C28 . . . . 134.50(16) ?
C22 N21 C27 C32 . . . . 139.64(16) ?
C25 N21 C27 C32 . . . . -43.3(2) ?
C32 C27 C28 C29 . . . . -0.5(2) ?
N21 C27 C28 C29 . . . . -178.24(13) ?
C27 C28 C29 C30 . . . . 0.6(2) ?
C28 C29 C30 C31 . . . . -0.4(2) ?
C28 C29 C30 N22 . . . . -179.75(14) ?
C29 C30 C31 C32 . . . . 0.1(2) ?
N22 C30 C31 C32 . . . . 179.43(14) ?
C30 C31 C32 C27 . . . . 0.0(2) ?
C28 C27 C32 C31 . . . . 0.2(2) ?
N21 C27 C32 C31 . . . . 177.96(13) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_19RPA002
_database_code_depnum_ccdc_archive 'CCDC 2178994'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MAM-320
_chemical_formula_moiety         '2(C11 H10 Au Cl N3), 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C25 H26 Au2 Cl2 F12 N6 O P2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1181.29

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7732(5)
_cell_length_b                   13.7109(9)
_cell_length_c                   17.3515(11)
_cell_angle_alpha                105.187(2)
_cell_angle_beta                 94.022(2)
_cell_angle_gamma                102.576(2)
_cell_volume                     1725.93(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.4539
_cell_measurement_theta_max      26.7944
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.023
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112

_exptl_absorpt_coefficient_mu    8.836
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.27
_exptl_absorpt_correction_T_max  0.82

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            64396
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             8568
_reflns_number_gt                6700
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1032
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_number_reflns         8568
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+12.4682P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.785
_refine_diff_density_min         -1.452
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.3621(3) 0.65950(14) 0.03162(12) 0.0424(4) Uani d . . . 1 . .
Au Au1 0.35942(4) 0.51284(2) 0.06788(2) 0.03651(8) Uani d . . . 1 . .
C C1 0.3441(9) 0.3854(6) 0.1006(4) 0.0360(15) Uani d . . . 1 . .
N N2 0.3337(8) 0.3125(5) 0.1186(4) 0.0363(13) Uani d . . . 1 . .
N N1 0.2787(8) -0.0428(4) 0.2231(4) 0.0350(13) Uani d . . . 1 . .
C C2 0.2447(10) -0.0471(6) 0.2963(5) 0.0387(16) Uani d . . . 1 . .
H H2 0.22611 0.009144 0.337547 0.046 Uiso calc U . R 1 . .
N N3 0.2406(8) -0.1408(5) 0.3029(4) 0.0404(14) Uani d . . . 1 . .
C C4 0.2775(10) -0.1991(6) 0.2315(5) 0.0425(17) Uani d . . . 1 . .
H H4 0.285673 -0.269472 0.219778 0.051 Uiso calc U . R 1 . .
C C5 0.2998(10) -0.1392(5) 0.1814(5) 0.0401(16) Uani d . . . 1 . .
H H5 0.325252 -0.159203 0.127607 0.048 Uiso calc U . R 1 . .
C C6 0.2163(13) -0.1724(7) 0.3773(6) 0.055(2) Uani d . . . 1 . .
H H6A 0.122787 -0.23719 0.365094 0.083 Uiso calc U . R 1 . .
H H6B 0.181891 -0.117458 0.417329 0.083 Uiso calc U . R 1 . .
H H6C 0.327983 -0.183584 0.398932 0.083 Uiso calc U . R 1 . .
C C11 0.3194(9) 0.2219(5) 0.1443(5) 0.0348(15) Uani d . . . 1 . .
C C12 0.2048(10) 0.2057(6) 0.1997(5) 0.0385(16) Uani d . . . 1 . .
H H12 0.136776 0.254252 0.219811 0.046 Uiso calc U . R 1 . .
C C13 0.1918(10) 0.1174(6) 0.2249(5) 0.0389(16) Uani d . . . 1 . .
H H13 0.114519 0.104609 0.263136 0.047 Uiso calc U . R 1 . .
C C14 0.2913(9) 0.0475(5) 0.1945(4) 0.0338(14) Uani d . . . 1 . .
C C15 0.4045(9) 0.0646(5) 0.1392(4) 0.0360(15) Uani d . . . 1 . .
H H15 0.472886 0.016118 0.119377 0.043 Uiso calc U . R 1 . .
C C16 0.4187(9) 0.1523(5) 0.1126(4) 0.0350(15) Uani d . . . 1 . .
H H16 0.494539 0.164465 0.073752 0.042 Uiso calc U . R 1 . .
Cl Cl21 0.8531(2) 1.17533(14) 0.03138(11) 0.0398(4) Uani d . . . 1 . .
Au Au21 0.85151(4) 1.02340(2) 0.05953(2) 0.03492(8) Uani d . . . 1 . .
C C21 0.8424(9) 0.8962(6) 0.0900(4) 0.0366(15) Uani d . . . 1 . .
N N22 0.8371(8) 0.8247(4) 0.1116(4) 0.0361(13) Uani d . . . 1 . .
N N21 0.8027(8) 0.4903(4) 0.2390(4) 0.0367(13) Uani d . . . 1 . .
C C22 0.8077(9) 0.4985(5) 0.3176(5) 0.0374(15) Uani d . . . 1 . .
H H22 0.82197 0.56135 0.359464 0.045 Uiso calc U . R 1 . .
N N23 0.7894(8) 0.4042(5) 0.3273(4) 0.0392(14) Uani d . . . 1 . .
C C24 0.7731(10) 0.3337(6) 0.2526(5) 0.0434(18) Uani d . . . 1 . .
H H24 0.758196 0.260557 0.242252 0.052 Uiso calc U . R 1 . .
C C25 0.7818(9) 0.3863(5) 0.1969(5) 0.0385(16) Uani d . . . 1 . .
H H25 0.775045 0.357979 0.14031 0.046 Uiso calc U . R 1 . .
C C26 0.7972(12) 0.3832(7) 0.4064(5) 0.051(2) Uani d . . . 1 . .
H H26A 0.711897 0.317339 0.402553 0.076 Uiso calc U . R 1 . .
H H26B 0.767547 0.439982 0.446474 0.076 Uiso calc U . R 1 . .
H H26C 0.917525 0.378169 0.422809 0.076 Uiso calc U . R 1 . .
C C31 0.8301(9) 0.7404(5) 0.1430(4) 0.0333(14) Uani d . . . 1 . .
C C32 0.7502(10) 0.7412(6) 0.2115(5) 0.0412(17) Uani d . . . 1 . .
H H32 0.701806 0.797606 0.236495 0.049 Uiso calc U . R 1 . .
C C33 0.7423(10) 0.6574(6) 0.2433(5) 0.0401(16) Uani d . . . 1 . .
H H33 0.688032 0.655748 0.290431 0.048 Uiso calc U . R 1 . .
C C34 0.8144(10) 0.5761(6) 0.2053(5) 0.0370(15) Uani d . . . 1 . .
C C35 0.8939(10) 0.5765(5) 0.1370(4) 0.0370(15) Uani d . . . 1 . .
H H35 0.943016 0.520354 0.112145 0.044 Uiso calc U . R 1 . .
C C36 0.9018(9) 0.6594(5) 0.1048(4) 0.0353(15) Uani d . . . 1 . .
H H36 0.95551 0.660695 0.057472 0.042 Uiso calc U . R 1 . .
P P1 0.7498(3) 0.06149(16) 0.34287(13) 0.0417(4) Uani d . . . 1 . .
F F1 0.7082(9) 0.0161(5) 0.2478(3) 0.0790(18) Uani d . . . 1 . .
F F2 0.9066(6) 0.0039(4) 0.3419(4) 0.0633(15) Uani d . . . 1 . .
F F3 0.7881(9) 0.1051(6) 0.4360(3) 0.089(2) Uani d . . . 1 . .
F F4 0.5909(6) 0.1196(4) 0.3413(3) 0.0537(12) Uani d . . . 1 . .
F F5 0.6143(7) -0.0399(4) 0.3493(4) 0.0782(19) Uani d . . . 1 . .
F F6 0.8855(7) 0.1604(4) 0.3335(4) 0.0776(19) Uani d . . . 1 . .
P P11 0.3105(3) 0.53884(16) 0.34214(13) 0.0414(4) Uani d . . . 1 . .
F F11 0.4331(6) 0.4908(4) 0.2799(3) 0.0572(13) Uani d . . . 1 . .
F F12 0.4469(6) 0.6515(4) 0.3626(3) 0.0529(12) Uani d . . . 1 . .
F F13 0.1890(7) 0.5863(4) 0.4042(3) 0.0616(14) Uani d . . . 1 . .
F F14 0.1737(6) 0.4269(4) 0.3209(3) 0.0549(12) Uani d . . . 1 . .
F F15 0.2031(7) 0.5652(4) 0.2713(3) 0.0615(14) Uani d . . . 1 . .
F F16 0.4193(8) 0.5138(4) 0.4124(3) 0.0678(15) Uani d . . . 1 . .
O O40 0.8572(9) 0.7060(5) 0.4451(5) 0.075(2) Uani d . . . 1 . .
C C41 0.7800(11) 0.7564(6) 0.4913(5) 0.0484(19) Uani d . . . 1 . .
C C42 0.7659(16) 0.8615(8) 0.4847(7) 0.076(3) Uani d . . . 1 . .
H H42A 0.781254 0.865385 0.42994 0.114 Uiso calc U . R 1 . .
H H42B 0.858624 0.915878 0.52333 0.114 Uiso calc U . R 1 . .
H H42C 0.64867 0.871865 0.496599 0.114 Uiso calc U . R 1 . .
C C43 0.6953(15) 0.7191(9) 0.5551(7) 0.075(3) Uani d . . . 1 . .
H H43A 0.568487 0.687558 0.5363 0.113 Uiso calc U . R 1 . .
H H43B 0.709164 0.777863 0.603408 0.113 Uiso calc U . R 1 . .
H H43C 0.751964 0.666953 0.56788 0.113 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 Au1 . 2.2552(17) ?
Au1 C1 . 1.957(7) ?
Au1 Au1 2_665 3.3276(6) ?
C1 N2 . 1.111(9) ?
N2 C11 . 1.411(8) ?
N1 C2 . 1.327(9) ?
N1 C5 . 1.381(9) ?
N1 C14 . 1.438(8) ?
C2 N3 . 1.313(9) ?
C2 H2 . 0.95 ?
N3 C4 . 1.374(10) ?
N3 C6 . 1.477(10) ?
C4 C5 . 1.339(10) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C11 C12 . 1.383(10) ?
C11 C16 . 1.383(9) ?
C12 C13 . 1.378(10) ?
C12 H12 . 0.95 ?
C13 C14 . 1.382(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.377(10) ?
C15 C16 . 1.383(9) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
Cl21 Au21 . 2.2585(17) ?
Au21 C21 . 1.939(7) ?
Au21 Au21 2_775 3.2601(6) ?
C21 N22 . 1.132(9) ?
N22 C31 . 1.393(8) ?
N21 C22 . 1.335(9) ?
N21 C25 . 1.390(9) ?
N21 C34 . 1.433(9) ?
C22 N23 . 1.326(9) ?
C22 H22 . 0.95 ?
N23 C24 . 1.378(10) ?
N23 C26 . 1.474(10) ?
C24 C25 . 1.346(11) ?
C24 H24 . 0.95 ?
C25 H25 . 0.95 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C31 C32 . 1.379(10) ?
C31 C36 . 1.386(9) ?
C32 C33 . 1.389(10) ?
C32 H32 . 0.95 ?
C33 C34 . 1.390(10) ?
C33 H33 . 0.95 ?
C34 C35 . 1.374(10) ?
C35 C36 . 1.383(9) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
P1 F3 . 1.552(6) ?
P1 F6 . 1.579(5) ?
P1 F1 . 1.585(6) ?
P1 F5 . 1.586(5) ?
P1 F2 . 1.588(5) ?
P1 F4 . 1.611(5) ?
P11 F13 . 1.587(5) ?
P11 F16 . 1.588(5) ?
P11 F11 . 1.598(5) ?
P11 F15 . 1.599(5) ?
P11 F14 . 1.600(5) ?
P11 F12 . 1.608(5) ?
O40 C41 . 1.200(10) ?
C41 C43 . 1.473(13) ?
C41 C42 . 1.502(12) ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 H43A . 0.98 ?
C43 H43B . 0.98 ?
C43 H43C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Au1 Cl1 . . 177.0(2) ?
C1 Au1 Au1 . 2_665 101.4(2) ?
Cl1 Au1 Au1 . 2_665 81.20(5) ?
N2 C1 Au1 . . 179.2(7) ?
C1 N2 C11 . . 177.9(8) ?
C2 N1 C5 . . 107.7(6) ?
C2 N1 C14 . . 125.0(6) ?
C5 N1 C14 . . 127.3(6) ?
N3 C2 N1 . . 109.8(7) ?
N3 C2 H2 . . 125.1 ?
N1 C2 H2 . . 125.1 ?
C2 N3 C4 . . 107.8(6) ?
C2 N3 C6 . . 124.9(7) ?
C4 N3 C6 . . 127.1(7) ?
C5 C4 N3 . . 107.9(7) ?
C5 C4 H4 . . 126.0 ?
N3 C4 H4 . . 126.0 ?
C4 C5 N1 . . 106.8(7) ?
C4 C5 H5 . . 126.6 ?
N1 C5 H5 . . 126.6 ?
N3 C6 H6A . . 109.5 ?
N3 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
N3 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C12 C11 C16 . . 122.5(6) ?
C12 C11 N2 . . 118.5(6) ?
C16 C11 N2 . . 119.0(6) ?
C13 C12 C11 . . 118.4(6) ?
C13 C12 H12 . . 120.8 ?
C11 C12 H12 . . 120.8 ?
C12 C13 C14 . . 119.9(7) ?
C12 C13 H13 . . 120.1 ?
C14 C13 H13 . . 120.1 ?
C15 C14 C13 . . 121.1(6) ?
C15 C14 N1 . . 120.0(6) ?
C13 C14 N1 . . 118.9(6) ?
C14 C15 C16 . . 120.0(6) ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C11 . . 118.1(7) ?
C15 C16 H16 . . 120.9 ?
C11 C16 H16 . . 120.9 ?
C21 Au21 Cl21 . . 176.1(2) ?
C21 Au21 Au21 . 2_775 92.0(2) ?
Cl21 Au21 Au21 . 2_775 91.69(5) ?
N22 C21 Au21 . . 176.7(7) ?
C21 N22 C31 . . 176.4(8) ?
C22 N21 C25 . . 108.8(6) ?
C22 N21 C34 . . 124.5(6) ?
C25 N21 C34 . . 126.7(6) ?
N23 C22 N21 . . 108.6(6) ?
N23 C22 H22 . . 125.7 ?
N21 C22 H22 . . 125.7 ?
C22 N23 C24 . . 108.4(6) ?
C22 N23 C26 . . 124.1(7) ?
C24 N23 C26 . . 127.4(6) ?
C25 C24 N23 . . 108.2(7) ?
C25 C24 H24 . . 125.9 ?
N23 C24 H24 . . 125.9 ?
C24 C25 N21 . . 106.1(7) ?
C24 C25 H25 . . 127.0 ?
N21 C25 H25 . . 127.0 ?
N23 C26 H26A . . 109.5 ?
N23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C32 C31 C36 . . 122.4(6) ?
C32 C31 N22 . . 118.0(6) ?
C36 C31 N22 . . 119.7(6) ?
C31 C32 C33 . . 118.4(7) ?
C31 C32 H32 . . 120.8 ?
C33 C32 H32 . . 120.8 ?
C32 C33 C34 . . 119.4(7) ?
C32 C33 H33 . . 120.3 ?
C34 C33 H33 . . 120.3 ?
C35 C34 C33 . . 121.5(7) ?
C35 C34 N21 . . 120.4(6) ?
C33 C34 N21 . . 118.1(7) ?
C34 C35 C36 . . 119.5(7) ?
C34 C35 H35 . . 120.2 ?
C36 C35 H35 . . 120.2 ?
C35 C36 C31 . . 118.8(7) ?
C35 C36 H36 . . 120.6 ?
C31 C36 H36 . . 120.6 ?
F3 P1 F6 . . 90.7(4) ?
F3 P1 F1 . . 179.2(4) ?
F6 P1 F1 . . 90.0(4) ?
F3 P1 F5 . . 91.2(4) ?
F6 P1 F5 . . 178.0(4) ?
F1 P1 F5 . . 88.2(4) ?
F3 P1 F2 . . 91.1(4) ?
F6 P1 F2 . . 89.4(3) ?
F1 P1 F2 . . 89.2(3) ?
F5 P1 F2 . . 89.9(3) ?
F3 P1 F4 . . 90.4(3) ?
F6 P1 F4 . . 90.1(3) ?
F1 P1 F4 . . 89.3(3) ?
F5 P1 F4 . . 90.6(3) ?
F2 P1 F4 . . 178.4(3) ?
F13 P11 F16 . . 89.9(3) ?
F13 P11 F11 . . 179.7(3) ?
F16 P11 F11 . . 89.9(3) ?
F13 P11 F15 . . 90.4(3) ?
F16 P11 F15 . . 179.2(3) ?
F11 P11 F15 . . 89.8(3) ?
F13 P11 F14 . . 90.1(3) ?
F16 P11 F14 . . 91.1(3) ?
F11 P11 F14 . . 89.8(3) ?
F15 P11 F14 . . 89.6(3) ?
F13 P11 F12 . . 90.0(3) ?
F16 P11 F12 . . 89.5(3) ?
F11 P11 F12 . . 90.1(3) ?
F15 P11 F12 . . 89.8(3) ?
F14 P11 F12 . . 179.4(3) ?
O40 C41 C43 . . 122.6(9) ?
O40 C41 C42 . . 119.7(9) ?
C43 C41 C42 . . 117.7(9) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.9(8) ?
C14 N1 C2 N3 . . . . 179.4(6) ?
N1 C2 N3 C4 . . . . 1.4(9) ?
N1 C2 N3 C6 . . . . 176.4(7) ?
C2 N3 C4 C5 . . . . -1.3(9) ?
C6 N3 C4 C5 . . . . -176.2(7) ?
N3 C4 C5 N1 . . . . 0.8(8) ?
C2 N1 C5 C4 . . . . 0.0(8) ?
C14 N1 C5 C4 . . . . 179.7(7) ?
C16 C11 C12 C13 . . . . 1.0(12) ?
N2 C11 C12 C13 . . . . -179.7(7) ?
C11 C12 C13 C14 . . . . -0.3(12) ?
C12 C13 C14 C15 . . . . 0.2(12) ?
C12 C13 C14 N1 . . . . 178.5(7) ?
C2 N1 C14 C15 . . . . 148.3(7) ?
C5 N1 C14 C15 . . . . -31.4(11) ?
C2 N1 C14 C13 . . . . -30.1(10) ?
C5 N1 C14 C13 . . . . 150.3(7) ?
C13 C14 C15 C16 . . . . -0.7(11) ?
N1 C14 C15 C16 . . . . -179.0(6) ?
C14 C15 C16 C11 . . . . 1.2(11) ?
C12 C11 C16 C15 . . . . -1.4(11) ?
N2 C11 C16 C15 . . . . 179.3(6) ?
C25 N21 C22 N23 . . . . -0.5(8) ?
C34 N21 C22 N23 . . . . 178.6(6) ?
N21 C22 N23 C24 . . . . 0.3(8) ?
N21 C22 N23 C26 . . . . 176.9(7) ?
C22 N23 C24 C25 . . . . 0.1(9) ?
C26 N23 C24 C25 . . . . -176.4(7) ?
N23 C24 C25 N21 . . . . -0.4(8) ?
C22 N21 C25 C24 . . . . 0.5(8) ?
C34 N21 C25 C24 . . . . -178.5(7) ?
C36 C31 C32 C33 . . . . 0.1(12) ?
N22 C31 C32 C33 . . . . 179.9(7) ?
C31 C32 C33 C34 . . . . 0.0(12) ?
C32 C33 C34 C35 . . . . 0.1(12) ?
C32 C33 C34 N21 . . . . -179.4(7) ?
C22 N21 C34 C35 . . . . 147.7(7) ?
C25 N21 C34 C35 . . . . -33.4(11) ?
C22 N21 C34 C33 . . . . -32.8(10) ?
C25 N21 C34 C33 . . . . 146.1(7) ?
C33 C34 C35 C36 . . . . -0.3(11) ?
N21 C34 C35 C36 . . . . 179.2(7) ?
C34 C35 C36 C31 . . . . 0.5(11) ?
C32 C31 C36 C35 . . . . -0.4(11) ?
N22 C31 C36 C35 . . . . 179.9(7) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 F2 1_455 0.95 2.48 2.971(9) 112.4 ?
C22 H22 O40 . 0.95 2.09 3.040(10) 175.6 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_21RPA002
_database_code_depnum_ccdc_archive 'CCDC 2178995'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MAM0524
_chemical_formula_moiety         'C24 H17 Au Cl Mn N5 O3, F6 P, C H2 Cl2'
_chemical_formula_sum            'C25 H19 Au Cl3 F6 Mn N5 O3 P'
_chemical_formula_iupac          ?
_chemical_formula_weight         940.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   9.4325(4)
_cell_length_b                   17.6857(7)
_cell_length_c                   18.8379(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.545(2)
_cell_angle_gamma                90
_cell_volume                     3127.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_theta_min      2.4561
_cell_measurement_theta_max      32.7145
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.045
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808

_exptl_absorpt_coefficient_mu    5.469
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.79

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            194813
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             12026
_reflns_number_gt                10235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0909
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.095
_refine_ls_number_reflns         12026
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+5.1467P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.952
_refine_diff_density_min         -0.852
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Mn Mn 0.3368 0.7283 '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'

_computing_data_collection       'Bruker APEX3 software'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.50789(2) 0.42141(2) 0.04607(2) 0.02073(4) Uani d . . . 1 . .
Cl Cl1 0.74033(8) 0.43852(5) 0.09242(5) 0.02899(15) Uani d . . . 1 . .
N N1 0.1895(3) 0.42638(14) 0.04125(14) 0.0201(4) Uani d . . . 1 . .
C C2 0.3055(3) 0.40411(17) 0.00878(16) 0.0220(5) Uani d . . . 1 . .
N N3 0.2518(3) 0.36888(16) -0.05074(15) 0.0264(5) Uani d . . . 1 . .
C C4 0.1041(4) 0.3700(2) -0.05693(19) 0.0291(6) Uani d . . . 1 . .
H H4 0.042431 0.349682 -0.095045 0.035 Uiso calc U . R 1 . .
C C5 0.0646(3) 0.40543(18) 0.00129(18) 0.0250(6) Uani d . . . 1 . .
H H5 -0.029893 0.41427 0.012691 0.03 Uiso calc U . R 1 . .
C C3 0.3382(4) 0.3374(2) -0.1037(2) 0.0391(8) Uani d . . . 1 . .
H H3A 0.292669 0.291483 -0.12416 0.059 Uiso calc U . R 1 . .
H H3B 0.433106 0.324899 -0.08084 0.059 Uiso calc U . R 1 . .
H H3C 0.346919 0.374573 -0.141553 0.059 Uiso calc U . R 1 . .
C C11 0.1978(3) 0.46814(16) 0.10632(15) 0.0185(5) Uani d . . . 1 . .
C C12 0.2755(3) 0.53491(17) 0.11174(16) 0.0226(5) Uani d . . . 1 . .
H H12 0.319452 0.553314 0.071852 0.027 Uiso calc U . R 1 . .
C C13 0.2888(3) 0.57445(16) 0.17511(16) 0.0221(5) Uani d . . . 1 . .
H H13 0.341208 0.620367 0.179537 0.027 Uiso calc U . R 1 . .
C C14 0.2235(3) 0.54534(16) 0.23257(15) 0.0194(5) Uani d . . . 1 . .
C C15 0.1415(3) 0.48055(17) 0.22687(16) 0.0226(5) Uani d . . . 1 . .
H H15 0.095753 0.462813 0.266428 0.027 Uiso calc U . R 1 . .
C C16 0.1270(3) 0.44174(17) 0.16270(17) 0.0226(5) Uani d . . . 1 . .
H H16 0.069331 0.397671 0.157324 0.027 Uiso calc U . R 1 . .
N N2 0.2415(3) 0.58390(14) 0.29739(14) 0.0211(5) Uani d . . . 1 . .
C C1 0.2584(3) 0.61878(16) 0.34890(15) 0.0195(5) Uani d . . . 1 . .
Mn Mn1 0.27395(5) 0.68589(3) 0.43043(2) 0.01927(8) Uani d . . . 1 . .
N N21 0.4113(3) 0.74364(15) 0.37246(14) 0.0223(5) Uani d . . . 1 . .
C C22 0.5515(3) 0.72631(19) 0.38574(18) 0.0267(6) Uani d . . . 1 . .
C C23 0.6528(4) 0.7561(2) 0.3435(2) 0.0379(9) Uani d . . . 1 . .
H H23 0.750617 0.743696 0.353627 0.046 Uiso calc U . R 1 . .
C C24 0.6107(4) 0.8032(2) 0.2875(2) 0.0420(9) Uani d . . . 1 . .
H H24 0.678438 0.823278 0.258415 0.05 Uiso calc U . R 1 . .
C C25 0.4701(4) 0.8207(2) 0.2744(2) 0.0353(8) Uani d . . . 1 . .
H H25 0.438535 0.853221 0.235957 0.042 Uiso calc U . R 1 . .
C C26 0.3724(4) 0.79045(19) 0.31792(18) 0.0280(6) Uani d . . . 1 . .
H H26 0.274695 0.803506 0.308554 0.034 Uiso calc U . R 1 . .
N N31 0.4675(3) 0.64419(17) 0.47231(16) 0.0296(6) Uani d . . . 1 . .
C C32 0.5834(3) 0.6734(2) 0.4441(2) 0.0305(7) Uani d . . . 1 . .
C C33 0.7212(4) 0.6525(3) 0.4700(3) 0.0475(11) Uani d . . . 1 . .
H H33 0.800889 0.672528 0.449152 0.057 Uiso calc U . R 1 . .
C C34 0.7405(6) 0.6030(3) 0.5257(3) 0.0574(14) Uani d . . . 1 . .
H H34 0.834009 0.588126 0.543514 0.069 Uiso calc U . R 1 . .
C C35 0.6241(6) 0.5746(3) 0.5562(3) 0.0570(14) Uani d . . . 1 . .
H H35 0.63593 0.54129 0.595919 0.068 Uiso calc U . R 1 . .
C C36 0.4885(5) 0.5962(2) 0.5268(2) 0.0417(9) Uani d . . . 1 . .
H H36 0.407784 0.575774 0.546498 0.05 Uiso calc U . R 1 . .
C C41 0.2836(4) 0.75477(19) 0.50629(18) 0.0281(6) Uani d . . . 1 . .
O O42 0.2861(3) 0.79471(15) 0.55226(15) 0.0404(7) Uani d . . . 1 . .
C C51 0.1672(4) 0.61882(19) 0.47517(19) 0.0301(7) Uani d . . . 1 . .
O O52 0.1009(4) 0.57297(16) 0.49880(19) 0.0495(9) Uani d . . . 1 . .
C C61 0.1116(3) 0.73241(18) 0.39437(18) 0.0255(6) Uani d . . . 1 . .
O O62 0.0069(3) 0.76054(15) 0.37493(17) 0.0381(6) Uani d . . . 1 . .
P P1 -0.04667(10) 0.31930(5) 0.33650(5) 0.02835(17) Uani d . . . 1 . .
F F1 -0.0936(3) 0.23602(14) 0.31193(14) 0.0454(6) Uani d . . . 1 . .
F F2 0.1138(3) 0.30239(17) 0.32090(14) 0.0470(6) Uani d . . . 1 . .
F F3 -0.0012(3) 0.40403(13) 0.36030(12) 0.0345(5) Uani d . . . 1 . .
F F4 -0.2067(2) 0.33852(14) 0.35244(13) 0.0401(5) Uani d . . . 1 . .
F F5 -0.0122(3) 0.29113(13) 0.41699(12) 0.0364(5) Uani d . . . 1 . .
F F6 -0.0810(3) 0.34959(14) 0.25631(11) 0.0382(5) Uani d . . . 1 . .
C C71 0.7656(5) 0.5171(3) 0.2807(3) 0.0505(11) Uani d . . . 1 . .
H H71A 0.815013 0.481119 0.314897 0.061 Uiso calc U . R 1 . .
H H71B 0.760765 0.494034 0.232615 0.061 Uiso calc U . R 1 . .
Cl Cl72 0.59136(12) 0.53247(8) 0.30391(10) 0.0656(4) Uani d . . . 1 . .
Cl Cl73 0.86410(12) 0.60172(7) 0.28086(8) 0.0556(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C2 . 1.993(3) ?
Au1 Cl1 . 2.3002(8) ?
Au1 Au1 3_665 3.2731(2) ?
N1 C2 . 1.362(4) ?
N1 C5 . 1.385(4) ?
N1 C11 . 1.427(4) ?
C2 N3 . 1.339(4) ?
N3 C4 . 1.387(4) ?
N3 C3 . 1.458(4) ?
C4 C5 . 1.346(5) ?
C4 H4 . 0.95 ?
C5 H5 . 0.95 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C11 C12 . 1.389(4) ?
C11 C16 . 1.389(4) ?
C12 C13 . 1.379(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.395(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.380(4) ?
C14 N2 . 1.395(4) ?
C15 C16 . 1.385(4) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
N2 C1 . 1.148(4) ?
C1 Mn1 . 1.935(3) ?
Mn1 C61 . 1.812(3) ?
Mn1 C51 . 1.815(3) ?
Mn1 C41 . 1.873(3) ?
Mn1 N21 . 2.046(3) ?
Mn1 N31 . 2.054(3) ?
N21 C26 . 1.343(4) ?
N21 C22 . 1.357(4) ?
C22 C23 . 1.404(5) ?
C22 C32 . 1.453(5) ?
C23 C24 . 1.372(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.361(6) ?
C24 H24 . 0.95 ?
C25 C26 . 1.397(5) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
N31 C36 . 1.332(5) ?
N31 C32 . 1.363(5) ?
C32 C33 . 1.394(5) ?
C33 C34 . 1.365(7) ?
C33 H33 . 0.95 ?
C34 C35 . 1.382(9) ?
C34 H34 . 0.95 ?
C35 C36 . 1.397(7) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C41 O42 . 1.116(4) ?
C51 O52 . 1.140(4) ?
C61 O62 . 1.134(4) ?
P1 F1 . 1.594(3) ?
P1 F2 . 1.598(3) ?
P1 F5 . 1.599(2) ?
P1 F4 . 1.604(2) ?
P1 F6 . 1.606(2) ?
P1 F3 . 1.610(2) ?
C71 Cl73 . 1.762(5) ?
C71 Cl72 . 1.762(5) ?
C71 H71A . 0.99 ?
C71 H71B . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Au1 Cl1 . . 177.97(9) ?
C2 Au1 Au1 . 3_665 87.16(9) ?
Cl1 Au1 Au1 . 3_665 94.73(2) ?
C2 N1 C5 . . 110.9(3) ?
C2 N1 C11 . . 123.7(2) ?
C5 N1 C11 . . 125.4(3) ?
N3 C2 N1 . . 104.8(3) ?
N3 C2 Au1 . . 129.7(2) ?
N1 C2 Au1 . . 125.5(2) ?
C2 N3 C4 . . 111.0(3) ?
C2 N3 C3 . . 124.0(3) ?
C4 N3 C3 . . 124.8(3) ?
C5 C4 N3 . . 107.0(3) ?
C5 C4 H4 . . 126.5 ?
N3 C4 H4 . . 126.5 ?
C4 C5 N1 . . 106.2(3) ?
C4 C5 H5 . . 126.9 ?
N1 C5 H5 . . 126.9 ?
N3 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N3 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C12 C11 C16 . . 121.3(3) ?
C12 C11 N1 . . 119.2(3) ?
C16 C11 N1 . . 119.5(3) ?
C13 C12 C11 . . 119.9(3) ?
C13 C12 H12 . . 120.1 ?
C11 C12 H12 . . 120.1 ?
C12 C13 C14 . . 118.3(3) ?
C12 C13 H13 . . 120.8 ?
C14 C13 H13 . . 120.8 ?
C15 C14 N2 . . 119.6(3) ?
C15 C14 C13 . . 122.1(3) ?
N2 C14 C13 . . 118.2(3) ?
C14 C15 C16 . . 119.1(3) ?
C14 C15 H15 . . 120.4 ?
C16 C15 H15 . . 120.4 ?
C15 C16 C11 . . 119.1(3) ?
C15 C16 H16 . . 120.5 ?
C11 C16 H16 . . 120.5 ?
C1 N2 C14 . . 176.5(3) ?
N2 C1 Mn1 . . 173.8(3) ?
C61 Mn1 C51 . . 89.09(16) ?
C61 Mn1 C41 . . 88.14(16) ?
C51 Mn1 C41 . . 93.38(14) ?
C61 Mn1 C1 . . 89.10(13) ?
C51 Mn1 C1 . . 87.97(13) ?
C41 Mn1 C1 . . 176.91(14) ?
C61 Mn1 N21 . . 97.43(13) ?
C51 Mn1 N21 . . 169.13(13) ?
C41 Mn1 N21 . . 95.51(12) ?
C1 Mn1 N21 . . 83.46(11) ?
C61 Mn1 N31 . . 174.02(13) ?
C51 Mn1 N31 . . 95.69(15) ?
C41 Mn1 N31 . . 87.98(14) ?
C1 Mn1 N31 . . 94.65(12) ?
N21 Mn1 N31 . . 78.42(12) ?
C26 N21 C22 . . 118.0(3) ?
C26 N21 Mn1 . . 125.1(2) ?
C22 N21 Mn1 . . 116.4(2) ?
N21 C22 C23 . . 121.0(3) ?
N21 C22 C32 . . 114.3(3) ?
C23 C22 C32 . . 124.7(3) ?
C24 C23 C22 . . 120.1(3) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C25 C24 C23 . . 118.8(3) ?
C25 C24 H24 . . 120.6 ?
C23 C24 H24 . . 120.6 ?
C24 C25 C26 . . 119.5(4) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
N21 C26 C25 . . 122.5(3) ?
N21 C26 H26 . . 118.7 ?
C25 C26 H26 . . 118.7 ?
C36 N31 C32 . . 118.5(3) ?
C36 N31 Mn1 . . 125.8(3) ?
C32 N31 Mn1 . . 115.5(2) ?
N31 C32 C33 . . 121.3(4) ?
N31 C32 C22 . . 115.1(3) ?
C33 C32 C22 . . 123.6(4) ?
C34 C33 C32 . . 119.4(5) ?
C34 C33 H33 . . 120.3 ?
C32 C33 H33 . . 120.3 ?
C33 C34 C35 . . 120.0(4) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C34 C35 C36 . . 118.0(5) ?
C34 C35 H35 . . 121.0 ?
C36 C35 H35 . . 121.0 ?
N31 C36 C35 . . 122.9(5) ?
N31 C36 H36 . . 118.6 ?
C35 C36 H36 . . 118.6 ?
O42 C41 Mn1 . . 177.9(3) ?
O52 C51 Mn1 . . 174.6(3) ?
O62 C61 Mn1 . . 176.5(3) ?
F1 P1 F2 . . 90.86(16) ?
F1 P1 F5 . . 90.73(13) ?
F2 P1 F5 . . 90.38(14) ?
F1 P1 F4 . . 90.60(15) ?
F2 P1 F4 . . 178.53(16) ?
F5 P1 F4 . . 89.85(13) ?
F1 P1 F6 . . 90.58(13) ?
F2 P1 F6 . . 89.88(14) ?
F5 P1 F6 . . 178.66(14) ?
F4 P1 F6 . . 89.86(13) ?
F1 P1 F3 . . 179.04(15) ?
F2 P1 F3 . . 89.63(14) ?
F5 P1 F3 . . 90.09(12) ?
F4 P1 F3 . . 88.91(14) ?
F6 P1 F3 . . 88.60(12) ?
Cl73 C71 Cl72 . . 111.9(2) ?
Cl73 C71 H71A . . 109.2 ?
Cl72 C71 H71A . . 109.2 ?
Cl73 C71 H71B . . 109.2 ?
Cl72 C71 H71B . . 109.2 ?
H71A C71 H71B . . 107.9 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.6(3) ?
C11 N1 C2 N3 . . . . -178.4(3) ?
C5 N1 C2 Au1 . . . . -179.9(2) ?
C11 N1 C2 Au1 . . . . 2.3(4) ?
N1 C2 N3 C4 . . . . 1.2(4) ?
Au1 C2 N3 C4 . . . . -179.5(2) ?
N1 C2 N3 C3 . . . . 178.1(3) ?
Au1 C2 N3 C3 . . . . -2.6(5) ?
C2 N3 C4 C5 . . . . -1.5(4) ?
C3 N3 C4 C5 . . . . -178.3(3) ?
N3 C4 C5 N1 . . . . 1.0(4) ?
C2 N1 C5 C4 . . . . -0.3(4) ?
C11 N1 C5 C4 . . . . 177.5(3) ?
C2 N1 C11 C12 . . . . 53.3(4) ?
C5 N1 C11 C12 . . . . -124.2(3) ?
C2 N1 C11 C16 . . . . -127.4(3) ?
C5 N1 C11 C16 . . . . 55.2(4) ?
C16 C11 C12 C13 . . . . 3.0(5) ?
N1 C11 C12 C13 . . . . -177.6(3) ?
C11 C12 C13 C14 . . . . 0.4(5) ?
C12 C13 C14 C15 . . . . -2.9(5) ?
C12 C13 C14 N2 . . . . 177.6(3) ?
N2 C14 C15 C16 . . . . -178.5(3) ?
C13 C14 C15 C16 . . . . 2.0(5) ?
C14 C15 C16 C11 . . . . 1.4(5) ?
C12 C11 C16 C15 . . . . -3.9(5) ?
N1 C11 C16 C15 . . . . 176.7(3) ?
C26 N21 C22 C23 . . . . -0.3(5) ?
Mn1 N21 C22 C23 . . . . 172.7(2) ?
C26 N21 C22 C32 . . . . -178.1(3) ?
Mn1 N21 C22 C32 . . . . -5.1(3) ?
N21 C22 C23 C24 . . . . -0.4(5) ?
C32 C22 C23 C24 . . . . 177.1(3) ?
C22 C23 C24 C25 . . . . 0.5(6) ?
C23 C24 C25 C26 . . . . 0.0(6) ?
C22 N21 C26 C25 . . . . 0.8(5) ?
Mn1 N21 C26 C25 . . . . -171.5(3) ?
C24 C25 C26 N21 . . . . -0.7(6) ?
C36 N31 C32 C33 . . . . 1.6(5) ?
Mn1 N31 C32 C33 . . . . 177.0(3) ?
C36 N31 C32 C22 . . . . -179.0(3) ?
Mn1 N31 C32 C22 . . . . -3.5(4) ?
N21 C22 C32 N31 . . . . 5.6(4) ?
C23 C22 C32 N31 . . . . -172.0(3) ?
N21 C22 C32 C33 . . . . -175.0(3) ?
C23 C22 C32 C33 . . . . 7.4(6) ?
N31 C32 C33 C34 . . . . -1.4(6) ?
C22 C32 C33 C34 . . . . 179.2(4) ?
C32 C33 C34 C35 . . . . -0.5(8) ?
C33 C34 C35 C36 . . . . 2.0(8) ?
C32 N31 C36 C35 . . . . 0.0(6) ?
Mn1 N31 C36 C35 . . . . -174.9(3) ?
C34 C35 C36 N31 . . . . -1.8(7) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_21RPA003
_database_code_depnum_ccdc_archive 'CCDC 2178996'
loop_
_audit_author_name
_audit_author_address
'Javier Ruiz'
;University of Oviedo
Spain
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            MAM610
_chemical_formula_moiety         'C44 H40 Cu N12, 5(F6 P)'
_chemical_formula_sum            'C44 H40 Cu F30 N12 P5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1525.27

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   17.3914(10)
_cell_length_b                   29.6294(16)
_cell_length_c                   11.5114(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5931.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9349
_cell_measurement_theta_min      2.2302
_cell_measurement_theta_max      29.6511
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear orange'
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           50

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON-III C14'
_diffrn_measurement_method       'φ or ω oscillation scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            271017
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             9917
_reflns_number_gt                8435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1261
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.133
_refine_ls_number_reflns         9917
_refine_ls_number_parameters     446
_refine_ls_number_restraints     138
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+7.3088P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.647
_refine_diff_density_min         -1.042
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_computing_data_collection       'Bruker APEX4 software'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'ORTEP 2014.1 (Farrugia, 2012)'
_computing_publication_material  'IUCr Journals printCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.250000 0.250000 0.69727(3) 0.01545(7) Uani d T P S 1.000000 . .
C C1 0.22853(11) 0.30222(7) 0.59914(18) 0.0202(3) Uani d . . . 1.000000 . .
N N2 0.21249(10) 0.33199(6) 0.53895(15) 0.0206(3) Uani d . . . 1.000000 . .
N N1 0.12892(9) 0.46493(5) 0.22195(14) 0.0170(3) Uani d . . . 1.000000 . .
C C2 0.14992(11) 0.46523(6) 0.11019(17) 0.0194(3) Uani d . . . 1.000000 . .
H H2 0.182409 0.443635 0.073949 0.023000 Uiso calc U . R 1.000000 . .
N N3 0.11824(10) 0.50036(5) 0.05831(15) 0.0213(3) Uani d . . . 1.000000 . .
C C4 0.07497(14) 0.52361(7) 0.1390(2) 0.0284(4) Uani d . . . 1.000000 . .
H H4 0.045738 0.550143 0.124950 0.034000 Uiso calc U . R 1.000000 . .
C C5 0.08170(14) 0.50181(7) 0.2414(2) 0.0267(4) Uani d . . . 1.000000 . .
H H5 0.058531 0.510150 0.312992 0.032000 Uiso calc U . R 1.000000 . .
C C6 0.12878(15) 0.51249(8) -0.06441(19) 0.0288(4) Uani d . . . 1.000000 . .
H H6A 0.134679 0.484971 -0.110786 0.043000 Uiso calc U . R 1.000000 . .
H H6B 0.174891 0.531233 -0.072609 0.043000 Uiso calc U . R 1.000000 . .
H H6C 0.083800 0.529360 -0.091693 0.043000 Uiso calc U . R 1.000000 . .
C C11 0.19253(11) 0.36654(6) 0.46155(17) 0.0185(3) Uani d . . . 1.000000 . .
C C12 0.24235(11) 0.37668(7) 0.37072(18) 0.0213(4) Uani d . . . 1.000000 . .
H H12 0.289579 0.360901 0.362379 0.026000 Uiso calc U . R 1.000000 . .
C C13 0.22200(11) 0.41014(7) 0.29271(17) 0.0208(4) Uani d . . . 1.000000 . .
H H13 0.255874 0.418451 0.231609 0.025000 Uiso calc U . R 1.000000 . .
C C14 0.15109(11) 0.43144(6) 0.30514(16) 0.0171(3) Uani d . . . 1.000000 . .
C C15 0.10155(11) 0.42129(6) 0.39550(18) 0.0207(4) Uani d . . . 1.000000 . .
H H15 0.053570 0.436385 0.402420 0.025000 Uiso calc U . R 1.000000 . .
C C16 0.12305(12) 0.38868(7) 0.47601(18) 0.0215(4) Uani d . . . 1.000000 . .
H H16 0.090604 0.381681 0.539918 0.026000 Uiso calc U . R 1.000000 . .
C C21 0.33952(12) 0.26224(6) 0.79394(18) 0.0210(4) Uani d . . . 1.000000 . .
N N22 0.39220(10) 0.27215(6) 0.84832(16) 0.0210(3) Uani d . . . 1.000000 . .
N N21 0.63851(10) 0.34471(6) 1.09159(16) 0.0217(3) Uani d . . . 1.000000 . .
C C22 0.71134(12) 0.34017(7) 1.0573(2) 0.0248(4) Uani d . . . 1.000000 . .
H H22 0.728315 0.322944 0.992555 0.030000 Uiso calc U . R 1.000000 . .
N N23 0.75586(10) 0.36346(6) 1.12768(17) 0.0253(3) Uani d . . . 1.000000 . .
C C24 0.71087(14) 0.38387(9) 1.2098(2) 0.0331(5) Uani d . . . 1.000000 . .
H H24 0.728188 0.402763 1.271137 0.040000 Uiso calc U . R 1.000000 . .
C C25 0.63707(14) 0.37217(9) 1.1875(2) 0.0336(5) Uani d . . . 1.000000 . .
H H25 0.592862 0.381220 1.229991 0.040000 Uiso calc U . R 1.000000 . .
C C26 0.83990(13) 0.36373(10) 1.1211(2) 0.0377(6) Uani d . . . 1.000000 . .
H H26A 0.855886 0.365042 1.039514 0.057000 Uiso calc U . R 1.000000 . .
H H26B 0.860186 0.336170 1.156826 0.057000 Uiso calc U . R 1.000000 . .
H H26C 0.859895 0.390137 1.162470 0.057000 Uiso calc U . R 1.000000 . .
C C31 0.45517(11) 0.28880(6) 0.91072(18) 0.0196(3) Uani d . . . 1.000000 . .
C C32 0.50375(12) 0.31863(8) 0.85414(19) 0.0248(4) Uani d . . . 1.000000 . .
H H32 0.495802 0.325992 0.774716 0.030000 Uiso calc U . R 1.000000 . .
C C33 0.56413(12) 0.33749(8) 0.91572(19) 0.0254(4) Uani d . . . 1.000000 . .
H H33 0.598041 0.358315 0.879478 0.030000 Uiso calc U . R 1.000000 . .
C C34 0.57426(11) 0.32553(7) 1.03087(18) 0.0205(4) Uani d . . . 1.000000 . .
C C35 0.52589(12) 0.29542(7) 1.08748(19) 0.0248(4) Uani d . . . 1.000000 . .
H H35 0.534175 0.287852 1.166696 0.030000 Uiso calc U . R 1.000000 . .
C C36 0.46519(12) 0.27660(7) 1.02601(19) 0.0237(4) Uani d . . . 1.000000 . .
H H36 0.431213 0.255792 1.062165 0.028000 Uiso calc U . R 1.000000 . .
P P1 0.45503(3) 0.36590(2) 0.49012(5) 0.02152(11) Uani d . . . 1.000000 . .
F F1 0.41824(9) 0.32868(5) 0.40681(14) 0.0360(3) Uani d . . . 1.000000 . .
F F2 0.41708(8) 0.40511(5) 0.41240(13) 0.0332(3) Uani d . . . 1.000000 . .
F F3 0.49116(8) 0.40389(5) 0.57349(13) 0.0336(3) Uani d . . . 1.000000 . .
F F4 0.49334(8) 0.32754(5) 0.56826(12) 0.0312(3) Uani d . . . 1.000000 . .
F F5 0.37927(8) 0.36508(5) 0.56926(13) 0.0335(3) Uani d . . . 1.000000 . .
F F6 0.53062(8) 0.36800(5) 0.41052(13) 0.0358(3) Uani d . . . 1.000000 . .
P P11 0.64598(3) 0.47304(2) 0.90025(5) 0.02382(11) Uani d . . . 1.000000 . .
F F11 0.69219(10) 0.42842(5) 0.93450(13) 0.0417(4) Uani d . . . 1.000000 . .
F F12 0.59899(9) 0.44479(5) 0.80469(12) 0.0375(3) Uani d . . . 1.000000 . .
F F13 0.60023(11) 0.51724(6) 0.86330(17) 0.0555(5) Uani d . . . 1.000000 . .
F F14 0.69315(9) 0.50081(5) 0.99560(14) 0.0384(4) Uani d . . . 1.000000 . .
F F15 0.58169(10) 0.46152(8) 0.99416(14) 0.0588(6) Uani d . . . 1.000000 . .
F F16 0.71042(9) 0.48429(6) 0.80488(13) 0.0374(3) Uani d . . . 1.000000 . .
P P31 0.750000 0.250000 0.30919(8) 0.0360(2) Uani d TU P S 1.000000 . .
F F31 0.6873(4) 0.2623(3) 0.4015(8) 0.103(2) Uani d U P . 0.757(15) A 1
F F32 0.7144(3) 0.19990(11) 0.3099(4) 0.0479(10) Uani d U P . 0.757(15) A 1
F F33 0.8174(4) 0.2371(2) 0.2220(7) 0.101(2) Uani d U P . 0.757(15) A 1
F F31B 0.7842(12) 0.2444(5) 0.1892(12) 0.067(4) Uani d U P . 0.243(15) A 2
F F32B 0.7513(16) 0.1977(4) 0.3139(13) 0.072(4) Uani d U P . 0.243(15) A 2
F F33B 0.7028(11) 0.2579(4) 0.4266(11) 0.050(3) Uani d U P . 0.243(15) A 2


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 C21 4 1.948(2) ?
Cu1 C21 . 1.948(2) ?
Cu1 C1 . 1.952(2) ?
Cu1 C1 4 1.952(2) ?
C1 N2 . 1.156(3) ?
N2 C11 . 1.401(2) ?
N1 C2 . 1.337(3) ?
N1 C5 . 1.385(2) ?
N1 C14 . 1.432(2) ?
C2 N3 . 1.321(2) ?
C2 H2 . 0.950000 ?
N3 C4 . 1.379(3) ?
N3 C6 . 1.469(3) ?
C4 C5 . 1.350(3) ?
C4 H4 . 0.950000 ?
C5 H5 . 0.950000 ?
C6 H6A . 0.980000 ?
C6 H6B . 0.980000 ?
C6 H6C . 0.980000 ?
C11 C16 . 1.385(3) ?
C11 C12 . 1.391(3) ?
C12 C13 . 1.384(3) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.393(3) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.384(3) ?
C15 C16 . 1.390(3) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C21 N22 . 1.148(3) ?
N22 C31 . 1.400(2) ?
N21 C22 . 1.334(3) ?
N21 C25 . 1.371(3) ?
N21 C34 . 1.435(2) ?
C22 N23 . 1.316(3) ?
C22 H22 . 0.950000 ?
N23 C24 . 1.368(3) ?
N23 C26 . 1.464(3) ?
C24 C25 . 1.354(3) ?
C24 H24 . 0.950000 ?
C25 H25 . 0.950000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C31 C32 . 1.385(3) ?
C31 C36 . 1.386(3) ?
C32 C33 . 1.385(3) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.383(3) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.389(3) ?
C35 C36 . 1.388(3) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
P1 F1 . 1.5953(15) ?
P1 F4 . 1.5953(14) ?
P1 F5 . 1.6020(14) ?
P1 F6 . 1.6037(15) ?
P1 F3 . 1.6072(14) ?
P1 F2 . 1.6081(14) ?
P11 F13 . 1.5904(17) ?
P11 F15 . 1.5922(17) ?
P11 F11 . 1.5966(16) ?
P11 F14 . 1.5983(15) ?
P11 F16 . 1.6040(15) ?
P11 F12 . 1.6059(14) ?
P31 F31B 4_655 1.513(13) ?
P31 F31B . 1.513(13) ?
P31 F32B . 1.550(13) ?
P31 F32B 4_655 1.550(13) ?
P31 F31 . 1.566(6) ?
P31 F31 4_655 1.566(6) ?
P31 F33 4_655 1.590(5) ?
P31 F33 . 1.590(5) ?
P31 F33B 4_655 1.599(13) ?
P31 F33B . 1.599(13) ?
P31 F32 4_655 1.608(3) ?
P31 F32 . 1.609(3) ?
F31B F31B 4_655 1.24(4) ?
F33B F33B 4_655 1.71(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 Cu1 C21 4 . 110.32(12) ?
C21 Cu1 C1 4 . 108.99(8) ?
C21 Cu1 C1 . . 109.63(8) ?
C21 Cu1 C1 4 4 109.63(8) ?
C21 Cu1 C1 . 4 108.99(8) ?
C1 Cu1 C1 . 4 109.27(12) ?
N2 C1 Cu1 . . 176.46(17) ?
C1 N2 C11 . . 177.2(2) ?
C2 N1 C5 . . 108.19(16) ?
C2 N1 C14 . . 125.05(16) ?
C5 N1 C14 . . 126.75(17) ?
N3 C2 N1 . . 109.04(17) ?
N3 C2 H2 . . 125.500000 ?
N1 C2 H2 . . 125.500000 ?
C2 N3 C4 . . 108.48(17) ?
C2 N3 C6 . . 125.14(18) ?
C4 N3 C6 . . 126.38(18) ?
C5 C4 N3 . . 107.57(18) ?
C5 C4 H4 . . 126.200000 ?
N3 C4 H4 . . 126.200000 ?
C4 C5 N1 . . 106.72(19) ?
C4 C5 H5 . . 126.600000 ?
N1 C5 H5 . . 126.600000 ?
N3 C6 H6A . . 109.500000 ?
N3 C6 H6B . . 109.500000 ?
H6A C6 H6B . . 109.500000 ?
N3 C6 H6C . . 109.500000 ?
H6A C6 H6C . . 109.500000 ?
H6B C6 H6C . . 109.500000 ?
C16 C11 C12 . . 122.12(18) ?
C16 C11 N2 . . 119.07(18) ?
C12 C11 N2 . . 118.79(18) ?
C13 C12 C11 . . 118.90(18) ?
C13 C12 H12 . . 120.500000 ?
C11 C12 H12 . . 120.500000 ?
C12 C13 C14 . . 118.99(18) ?
C12 C13 H13 . . 120.500000 ?
C14 C13 H13 . . 120.500000 ?
C15 C14 C13 . . 122.01(17) ?
C15 C14 N1 . . 119.05(17) ?
C13 C14 N1 . . 118.94(17) ?
C14 C15 C16 . . 118.99(18) ?
C14 C15 H15 . . 120.500000 ?
C16 C15 H15 . . 120.500000 ?
C11 C16 C15 . . 118.93(19) ?
C11 C16 H16 . . 120.500000 ?
C15 C16 H16 . . 120.500000 ?
N22 C21 Cu1 . . 175.74(18) ?
C21 N22 C31 . . 174.1(2) ?
C22 N21 C25 . . 108.40(18) ?
C22 N21 C34 . . 123.73(18) ?
C25 N21 C34 . . 127.77(18) ?
N23 C22 N21 . . 108.86(19) ?
N23 C22 H22 . . 125.600000 ?
N21 C22 H22 . . 125.600000 ?
C22 N23 C24 . . 108.71(18) ?
C22 N23 C26 . . 123.9(2) ?
C24 N23 C26 . . 127.2(2) ?
C25 C24 N23 . . 107.3(2) ?
C25 C24 H24 . . 126.300000 ?
N23 C24 H24 . . 126.300000 ?
C24 C25 N21 . . 106.7(2) ?
C24 C25 H25 . . 126.700000 ?
N21 C25 H25 . . 126.700000 ?
N23 C26 H26A . . 109.500000 ?
N23 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
N23 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C32 C31 C36 . . 122.66(18) ?
C32 C31 N22 . . 117.44(19) ?
C36 C31 N22 . . 119.85(18) ?
C33 C32 C31 . . 118.6(2) ?
C33 C32 H32 . . 120.700000 ?
C31 C32 H32 . . 120.700000 ?
C34 C33 C32 . . 118.93(19) ?
C34 C33 H33 . . 120.500000 ?
C32 C33 H33 . . 120.500000 ?
C33 C34 C35 . . 122.49(19) ?
C33 C34 N21 . . 117.67(18) ?
C35 C34 N21 . . 119.83(19) ?
C36 C35 C34 . . 118.7(2) ?
C36 C35 H35 . . 120.700000 ?
C34 C35 H35 . . 120.700000 ?
C31 C36 C35 . . 118.62(19) ?
C31 C36 H36 . . 120.700000 ?
C35 C36 H36 . . 120.700000 ?
F1 P1 F4 . . 90.80(8) ?
F1 P1 F5 . . 90.08(8) ?
F4 P1 F5 . . 90.69(8) ?
F1 P1 F6 . . 90.69(9) ?
F4 P1 F6 . . 90.43(8) ?
F5 P1 F6 . . 178.63(8) ?
F1 P1 F3 . . 179.18(9) ?
F4 P1 F3 . . 89.95(8) ?
F5 P1 F3 . . 89.58(8) ?
F6 P1 F3 . . 89.63(8) ?
F1 P1 F2 . . 90.02(8) ?
F4 P1 F2 . . 179.18(9) ?
F5 P1 F2 . . 89.42(8) ?
F6 P1 F2 . . 89.45(8) ?
F3 P1 F2 . . 89.23(8) ?
F13 P11 F15 . . 90.39(12) ?
F13 P11 F11 . . 178.78(10) ?
F15 P11 F11 . . 90.48(11) ?
F13 P11 F14 . . 90.94(9) ?
F15 P11 F14 . . 90.26(9) ?
F11 P11 F14 . . 89.91(9) ?
F13 P11 F16 . . 89.73(11) ?
F15 P11 F16 . . 179.47(11) ?
F11 P11 F16 . . 89.39(9) ?
F14 P11 F16 . . 90.25(9) ?
F13 P11 F12 . . 89.51(9) ?
F15 P11 F12 . . 89.77(9) ?
F11 P11 F12 . . 89.64(9) ?
F14 P11 F12 . . 179.54(10) ?
F16 P11 F12 . . 89.71(8) ?
F31B P31 F31B 4_655 . 48.2(17) ?
F31B P31 F32B 4_655 . 98.5(8) ?
F31B P31 F32B . . 85.1(7) ?
F31 P31 F31 . 4_655 94.5(7) ?
F31 P31 F33 . 4_655 81.9(7) ?
F31 P31 F33 4_655 4_655 176.4(3) ?
F31 P31 F33 . . 176.4(3) ?
F31 P31 F33 4_655 . 81.9(7) ?
F33 P31 F33 4_655 . 101.7(8) ?
F31B P31 F33B 4_655 4_655 171.8(9) ?
F31B P31 F33B . 4_655 123.6(12) ?
F32B P31 F33B . 4_655 79.4(9) ?
F32B P31 F33B 4_655 4_655 97.1(7) ?
F31 P31 F33B . 4_655 79.5(8) ?
F31 P31 F33B 4_655 4_655 15.1(8) ?
F33 P31 F33B 4_655 4_655 161.3(7) ?
F33 P31 F33B . 4_655 96.9(9) ?
F31B P31 F33B 4_655 . 123.6(12) ?
F31B P31 F33B . . 171.9(9) ?
F32B P31 F33B . . 97.1(7) ?
F32B P31 F33B 4_655 . 79.4(9) ?
F33B P31 F33B 4_655 . 64.5(14) ?
F31 P31 F32 . 4_655 92.8(3) ?
F31 P31 F32 4_655 4_655 86.8(3) ?
F33 P31 F32 4_655 4_655 93.8(3) ?
F33 P31 F32 . 4_655 86.6(3) ?
F31 P31 F32 . . 86.8(3) ?
F31 P31 F32 4_655 . 92.8(3) ?
F33 P31 F32 4_655 . 86.6(3) ?
F33 P31 F32 . . 93.8(3) ?
F32 P31 F32 4_655 . 179.4(3) ?
F31B F31B P31 4_655 . 65.9(8) ?
P31 F33B F33B . 4_655 57.7(7) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.1(2) ?
C14 N1 C2 N3 . . . . 178.93(17) ?
N1 C2 N3 C4 . . . . -0.2(2) ?
N1 C2 N3 C6 . . . . 179.04(18) ?
C2 N3 C4 C5 . . . . 0.4(3) ?
C6 N3 C4 C5 . . . . -178.8(2) ?
N3 C4 C5 N1 . . . . -0.5(3) ?
C2 N1 C5 C4 . . . . 0.4(2) ?
C14 N1 C5 C4 . . . . -178.64(19) ?
C16 C11 C12 C13 . . . . 0.4(3) ?
N2 C11 C12 C13 . . . . 178.63(18) ?
C11 C12 C13 C14 . . . . -2.3(3) ?
C12 C13 C14 C15 . . . . 2.3(3) ?
C12 C13 C14 N1 . . . . -177.81(17) ?
C2 N1 C14 C15 . . . . -149.36(19) ?
C5 N1 C14 C15 . . . . 29.5(3) ?
C2 N1 C14 C13 . . . . 30.8(3) ?
C5 N1 C14 C13 . . . . -150.4(2) ?
C13 C14 C15 C16 . . . . -0.3(3) ?
N1 C14 C15 C16 . . . . 179.81(17) ?
C12 C11 C16 C15 . . . . 1.6(3) ?
N2 C11 C16 C15 . . . . -176.63(18) ?
C14 C15 C16 C11 . . . . -1.6(3) ?
C25 N21 C22 N23 . . . . 0.2(3) ?
C34 N21 C22 N23 . . . . 176.83(19) ?
N21 C22 N23 C24 . . . . -0.3(3) ?
N21 C22 N23 C26 . . . . 175.6(2) ?
C22 N23 C24 C25 . . . . 0.2(3) ?
C26 N23 C24 C25 . . . . -175.5(2) ?
N23 C24 C25 N21 . . . . 0.0(3) ?
C22 N21 C25 C24 . . . . -0.1(3) ?
C34 N21 C25 C24 . . . . -176.5(2) ?
C36 C31 C32 C33 . . . . -0.9(3) ?
N22 C31 C32 C33 . . . . 176.59(19) ?
C31 C32 C33 C34 . . . . 0.7(3) ?
C32 C33 C34 C35 . . . . -0.3(3) ?
C32 C33 C34 N21 . . . . 178.39(19) ?
C22 N21 C34 C33 . . . . -57.6(3) ?
C25 N21 C34 C33 . . . . 118.3(3) ?
C22 N21 C34 C35 . . . . 121.2(2) ?
C25 N21 C34 C35 . . . . -62.9(3) ?
C33 C34 C35 C36 . . . . 0.1(3) ?
N21 C34 C35 C36 . . . . -178.58(19) ?
C32 C31 C36 C35 . . . . 0.7(3) ?
N22 C31 C36 C35 . . . . -176.75(19) ?
C34 C35 C36 C31 . . . . -0.3(3) ?
F32B P31 F31B F31B . . . 4_655 106.0(15) ?
F32B P31 F31B F31B 4_655 . . 4_655 -75.6(14) ?
F33B P31 F31B F31B 4_655 . . 4_655 179.9(9) ?
F31B P31 F33B F33B 4_655 . . 4_655 179.9(7) ?
F32B P31 F33B F33B . . . 4_655 74.7(12) ?
F32B P31 F33B F33B 4_655 . . 4_655 -103.2(11) ?


