# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_rad560_0m
_database_code_depnum_ccdc_archive 'CCDC 1999552'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Au Fe N2 O5, F6 Sb'
_chemical_formula_sum            'C32 H38 Au F6 Fe N2 O5 Sb'
_chemical_formula_weight         1019.21
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4358(9)
_cell_length_b                   18.8623(14)
_cell_length_c                   15.7372(11)
_cell_angle_alpha                90
_cell_angle_beta                 89.999(2)
_cell_angle_gamma                90
_cell_volume                     3691.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.493
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    5.148
_exptl_absorpt_correction_T_max  0.3399
_exptl_absorpt_correction_T_min  0.2710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0674 before and 0.0482 after correction. The Ratio of minimum to maximum transmission is 0.7973. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipeds
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55176
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11838
_reflns_number_total             12278
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         12278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0173
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0394
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4187(3)
 0.5813(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25)
3.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.74396(2) 0.27353(2) 0.73786(2) 0.01263(2) Uani 1 1 d . . . . .
Fe Fe 0.94713(2) 0.29313(2) 0.73804(2) 0.01617(5) Uani 1 1 d . . . . .
O1 O 1.18335(10) 0.31191(7) 0.74415(10) 0.0206(3) Uani 1 1 d . . . . .
O2 O 0.88463(15) 0.26503(11) 0.91668(12) 0.0334(4) Uani 1 1 d . . . . .
O3 O 0.96589(18) 0.13835(10) 0.71290(17) 0.0528(6) Uani 1 1 d . . . . .
O4 O 0.88712(16) 0.30633(15) 0.55692(13) 0.0501(6) Uani 1 1 d . . . . .
O5 O 0.89754(14) 0.44516(9) 0.76122(16) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.52672(13) 0.24998(9) 0.81134(10) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.52292(13) 0.24754(9) 0.67338(10) 0.0113(3) Uani 1 1 d . . . . .
C1 C 1.09354(14) 0.30640(10) 0.74148(14) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.90743(18) 0.27622(12) 0.84804(16) 0.0229(5) Uani 1 1 d . . . . .
C3 C 0.95853(19) 0.19730(14) 0.72235(17) 0.0322(6) Uani 1 1 d . . . . .
C4 C 0.90968(19) 0.30141(16) 0.62662(17) 0.0307(5) Uani 1 1 d . . . . .
C5 C 0.91692(15) 0.38731(11) 0.75257(18) 0.0269(4) Uani 1 1 d . . . . .
C6 C 0.58428(12) 0.25574(8) 0.74126(12) 0.0098(3) Uani 1 1 d . . . . .
C7 C 0.41150(15) 0.23741(10) 0.79347(13) 0.0139(4) Uani 1 1 d . . . . .
H7A H 0.366056 0.275623 0.817351 0.017 Uiso 1 1 calc R . . . .
H7B H 0.387452 0.191221 0.816539 0.017 Uiso 1 1 calc R . . . .
C8 C 0.40884(15) 0.23777(11) 0.69572(13) 0.0138(4) Uani 1 1 d . . . . .
H8A H 0.380745 0.192410 0.673162 0.017 Uiso 1 1 calc R . . . .
H8B H 0.364260 0.277256 0.673893 0.017 Uiso 1 1 calc R . . . .
C9 C 0.57014(16) 0.25622(11) 0.89504(12) 0.0120(3) Uani 1 1 d . . . . .
C10 C 0.61151(17) 0.19529(11) 0.93503(13) 0.0149(4) Uani 1 1 d . . . . .
C11 C 0.65688(19) 0.20398(12) 1.01498(13) 0.0191(4) Uani 1 1 d . . . . .
H11 H 0.684774 0.163928 1.044203 0.023 Uiso 1 1 calc R . . . .
C12 C 0.6620(2) 0.27056(12) 1.05289(14) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.695017 0.275639 1.107003 0.025 Uiso 1 1 calc R . . . .
C13 C 0.61961(18) 0.32945(12) 1.01250(13) 0.0193(4) Uani 1 1 d . . . . .
H13 H 0.622941 0.374422 1.039541 0.023 Uiso 1 1 calc R . . . .
C14 C 0.57213(17) 0.32354(11) 0.93276(13) 0.0156(4) Uani 1 1 d . . . . .
C15 C 0.60935(18) 0.12380(11) 0.89131(14) 0.0193(4) Uani 1 1 d . . . . .
H15 H 0.561774 0.128179 0.840350 0.023 Uiso 1 1 calc R . . . .
C16 C 0.72140(19) 0.10319(13) 0.85994(19) 0.0318(5) Uani 1 1 d . . . . .
H16A H 0.749672 0.140807 0.823244 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.716997 0.058830 0.827716 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.769359 0.096738 0.908737 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.5622(3) 0.06624(14) 0.94804(19) 0.0428(7) Uani 1 1 d . . . . .
H17A H 0.607491 0.060484 0.998548 0.064 Uiso 1 1 calc GR . . . .
H17B H 0.559452 0.021398 0.916663 0.064 Uiso 1 1 calc GR . . . .
H17C H 0.489396 0.079790 0.965431 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.52581(19) 0.38823(11) 0.88977(14) 0.0191(4) Uani 1 1 d . . . . .
H18 H 0.495673 0.373009 0.833751 0.023 Uiso 1 1 calc R . . . .
C19 C 0.6133(3) 0.44398(13) 0.87251(18) 0.0321(6) Uani 1 1 d . . . . .
H19A H 0.645999 0.458624 0.926400 0.048 Uiso 1 1 calc GR . . . .
H19B H 0.581115 0.485285 0.844602 0.048 Uiso 1 1 calc GR . . . .
H19C H 0.668682 0.423574 0.835543 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.4333(2) 0.41886(14) 0.94269(18) 0.0310(6) Uani 1 1 d . . . . .
H20A H 0.377162 0.382867 0.949524 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.403354 0.460363 0.913677 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.460370 0.432921 0.998701 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.56245(15) 0.25683(11) 0.58877(12) 0.0121(3) Uani 1 1 d . . . . .
C22 C 0.59592(16) 0.19692(10) 0.54260(13) 0.0141(4) Uani 1 1 d . . . . .
C23 C 0.64333(18) 0.20802(12) 0.46352(14) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.667284 0.168627 0.431018 0.021 Uiso 1 1 calc R . . . .
C24 C 0.65591(19) 0.27662(11) 0.43164(14) 0.0184(4) Uani 1 1 d . . . . .
H24 H 0.689853 0.283533 0.378193 0.022 Uiso 1 1 calc R . . . .
C25 C 0.61949(19) 0.33454(11) 0.47706(13) 0.0185(4) Uani 1 1 d . . . . .
H25 H 0.627148 0.380759 0.453857 0.022 Uiso 1 1 calc R . . . .
C26 C 0.57149(17) 0.32596(11) 0.55676(13) 0.0145(4) Uani 1 1 d . . . . .
C27 C 0.57541(18) 0.12253(11) 0.57584(14) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.558443 0.126295 0.637785 0.023 Uiso 1 1 calc R . . . .
C28 C 0.6730(2) 0.07389(12) 0.56634(17) 0.0308(5) Uani 1 1 d . . . . .
H28A H 0.687867 0.066222 0.505885 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.658055 0.028288 0.593743 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.735614 0.095990 0.593317 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.4766(2) 0.09137(11) 0.53116(16) 0.0259(5) Uani 1 1 d . . . . .
H29A H 0.414640 0.122543 0.540256 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.461064 0.044316 0.554537 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.490993 0.087318 0.470125 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.5304(2) 0.39002(11) 0.60552(13) 0.0188(4) Uani 1 1 d . . . . .
H30 H 0.503112 0.373049 0.661720 0.023 Uiso 1 1 calc R . . . .
C31 C 0.4365(2) 0.42323(12) 0.55789(16) 0.0246(5) Uani 1 1 d . . . . .
H31A H 0.459696 0.436685 0.500608 0.037 Uiso 1 1 calc GR . . . .
H31B H 0.411783 0.465469 0.588458 0.037 Uiso 1 1 calc GR . . . .
H31C H 0.377523 0.388918 0.553966 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.6196(2) 0.44384(12) 0.62236(16) 0.0273(5) Uani 1 1 d . . . . .
H32A H 0.675600 0.421935 0.657476 0.041 Uiso 1 1 calc GR . . . .
H32B H 0.589712 0.484962 0.652179 0.041 Uiso 1 1 calc GR . . . .
H32C H 0.650880 0.459175 0.568217 0.041 Uiso 1 1 calc GR . . . .
Sb Sb 0.79506(2) 0.48950(2) 0.24821(2) 0.02096(3) Uani 1 1 d . . . . .
F1 F 0.67324(11) 0.54824(9) 0.25087(12) 0.0430(4) Uani 1 1 d . . . . .
F2 F 0.85727(13) 0.54891(7) 0.16586(9) 0.0299(3) Uani 1 1 d . . . . .
F3 F 0.73323(18) 0.43373(9) 0.16319(12) 0.0487(5) Uani 1 1 d . . . . .
F4 F 0.7355(2) 0.43058(9) 0.33098(12) 0.0576(6) Uani 1 1 d . . . . .
F5 F 0.85979(15) 0.54545(8) 0.33226(10) 0.0366(4) Uani 1 1 d . . . . .
F6 F 0.91771(11) 0.43167(6) 0.24502(11) 0.0330(3) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Fe 2.5535(3) . ?
Au C2 2.672(2) . ?
Au C6 2.0147(16) . ?
Fe C1 1.8386(18) . ?
Fe C2 1.828(3) . ?
Fe C3 1.830(3) . ?
Fe C4 1.821(3) . ?
Fe C5 1.830(2) . ?
O1 C1 1.122(2) . ?
O2 C2 1.136(3) . ?
O3 C3 1.126(3) . ?
O4 C4 1.136(3) . ?
O5 C5 1.126(3) . ?
N1 C6 1.319(2) . ?
N1 C7 1.479(2) . ?
N1 C9 1.428(2) . ?
N2 C6 1.322(2) . ?
N2 C8 1.473(2) . ?
N2 C21 1.430(2) . ?
C7 C8 1.539(3) . ?
C9 C10 1.408(3) . ?
C9 C14 1.402(3) . ?
C10 C11 1.389(3) . ?
C10 C15 1.514(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.384(3) . ?
C13 C14 1.391(3) . ?
C14 C18 1.510(3) . ?
C15 C16 1.528(3) . ?
C15 C17 1.523(3) . ?
C18 C19 1.538(3) . ?
C18 C20 1.533(3) . ?
C21 C22 1.406(3) . ?
C21 C26 1.402(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.519(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.398(3) . ?
C26 C30 1.520(3) . ?
C27 C28 1.529(3) . ?
C27 C29 1.533(3) . ?
C30 C31 1.523(3) . ?
C30 C32 1.527(3) . ?
Sb F1 1.8773(14) . ?
Sb F2 1.8798(14) . ?
Sb F3 1.8676(16) . ?
Sb F4 1.8654(15) . ?
Sb F5 1.8739(16) . ?
Sb F6 1.8759(13) . ?

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
_geom_angle_publ_flag
Fe Au C2 40.88(5) . . ?
C6 Au Fe 177.97(5) . . ?
C6 Au C2 137.36(7) . . ?
C1 Fe Au 178.30(7) . . ?
C2 Fe Au 73.06(7) . . ?
C2 Fe C1 105.27(10) . . ?
C2 Fe C3 88.65(11) . . ?
C2 Fe C5 89.75(11) . . ?
C3 Fe Au 86.19(8) . . ?
C3 Fe C1 93.54(10) . . ?
C3 Fe C5 172.58(10) . . ?
C4 Fe Au 76.01(8) . . ?
C4 Fe C1 105.66(10) . . ?
C4 Fe C2 149.06(10) . . ?
C4 Fe C3 88.54(13) . . ?
C4 Fe C5 89.11(13) . . ?
C5 Fe Au 86.42(6) . . ?
C5 Fe C1 93.87(8) . . ?
C6 N1 C7 112.32(15) . . ?
C6 N1 C9 123.99(16) . . ?
C9 N1 C7 123.69(15) . . ?
C6 N2 C8 112.19(15) . . ?
C6 N2 C21 122.66(16) . . ?
C21 N2 C8 124.65(16) . . ?
O1 C1 Fe 177.45(17) . . ?
Fe C2 Au 66.07(7) . . ?
O2 C2 Au 115.05(18) . . ?
O2 C2 Fe 178.6(2) . . ?
O3 C3 Fe 179.7(3) . . ?
O4 C4 Fe 179.4(3) . . ?
O5 C5 Fe 179.4(2) . . ?
N1 C6 Au 124.80(13) . . ?
N1 C6 N2 110.65(14) . . ?
N2 C6 Au 124.54(14) . . ?
N1 C7 C8 102.13(16) . . ?
N2 C8 C7 102.62(16) . . ?
C10 C9 N1 118.90(18) . . ?
C14 C9 N1 118.15(18) . . ?
C14 C9 C10 122.93(18) . . ?
C9 C10 C15 121.16(18) . . ?
C11 C10 C9 117.21(19) . . ?
C11 C10 C15 121.61(19) . . ?
C10 C11 C12 120.9(2) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 120.8(2) . . ?
C9 C14 C18 122.38(18) . . ?
C13 C14 C9 117.5(2) . . ?
C13 C14 C18 120.10(19) . . ?
C10 C15 C16 110.92(18) . . ?
C10 C15 C17 112.04(19) . . ?
C17 C15 C16 111.0(2) . . ?
C14 C18 C19 111.2(2) . . ?
C14 C18 C20 110.33(19) . . ?
C20 C18 C19 111.67(19) . . ?
C22 C21 N2 118.96(17) . . ?
C26 C21 N2 118.42(18) . . ?
C26 C21 C22 122.54(18) . . ?
C21 C22 C27 120.98(18) . . ?
C23 C22 C21 117.78(18) . . ?
C23 C22 C27 121.16(18) . . ?
C22 C23 C24 120.5(2) . . ?
C25 C24 C23 120.7(2) . . ?
C24 C25 C26 120.82(19) . . ?
C21 C26 C30 122.07(18) . . ?
C25 C26 C21 117.64(19) . . ?
C25 C26 C30 120.28(18) . . ?
C22 C27 C28 112.79(18) . . ?
C22 C27 C29 109.32(18) . . ?
C28 C27 C29 111.19(19) . . ?
C26 C30 C31 109.65(18) . . ?
C26 C30 C32 111.9(2) . . ?
C31 C30 C32 111.67(18) . . ?
F1 Sb F2 89.75(7) . . ?
F3 Sb F1 90.93(9) . . ?
F3 Sb F2 90.65(8) . . ?
F3 Sb F5 178.81(9) . . ?
F3 Sb F6 89.32(8) . . ?
F4 Sb F1 90.91(10) . . ?
F4 Sb F2 179.01(10) . . ?
F4 Sb F3 90.08(8) . . ?
F4 Sb F5 90.75(9) . . ?
F4 Sb F6 89.71(9) . . ?
F5 Sb F1 89.91(8) . . ?
F5 Sb F2 88.52(7) . . ?
F5 Sb F6 89.83(7) . . ?
F6 Sb F1 179.34(7) . . ?
F6 Sb F2 89.63(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C7 C8 N2 2.2(2) . . . . ?
N1 C9 C10 C11 177.51(19) . . . . ?
N1 C9 C10 C15 -0.7(3) . . . . ?
N1 C9 C14 C13 -176.80(18) . . . . ?
N1 C9 C14 C18 2.8(3) . . . . ?
N2 C21 C22 C23 -174.15(19) . . . . ?
N2 C21 C22 C27 9.1(3) . . . . ?
N2 C21 C26 C25 174.22(19) . . . . ?
N2 C21 C26 C30 -6.2(3) . . . . ?
C1 Fe C2 Au -179.72(6) . . . . ?
C3 Fe C2 Au -86.42(8) . . . . ?
C4 Fe C2 Au -1.5(2) . . . . ?
C5 Fe C2 Au 86.33(7) . . . . ?
C6 N1 C7 C8 -0.9(2) . . . . ?
C6 N1 C9 C10 -87.8(2) . . . . ?
C6 N1 C9 C14 90.5(2) . . . . ?
C6 N2 C8 C7 -3.0(2) . . . . ?
C6 N2 C21 C22 96.2(2) . . . . ?
C6 N2 C21 C26 -80.5(2) . . . . ?
C7 N1 C6 Au 179.64(12) . . . . ?
C7 N1 C6 N2 -1.0(2) . . . . ?
C7 N1 C9 C10 93.2(2) . . . . ?
C7 N1 C9 C14 -88.5(2) . . . . ?
C8 N2 C6 Au -178.01(12) . . . . ?
C8 N2 C6 N1 2.6(2) . . . . ?
C8 N2 C21 C22 -92.6(2) . . . . ?
C8 N2 C21 C26 90.7(2) . . . . ?
C9 N1 C6 Au 0.5(3) . . . . ?
C9 N1 C6 N2 179.92(19) . . . . ?
C9 N1 C7 C8 178.20(18) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C15 C16 105.4(2) . . . . ?
C9 C10 C15 C17 -129.9(2) . . . . ?
C9 C14 C18 C19 -117.5(2) . . . . ?
C9 C14 C18 C20 118.0(2) . . . . ?
C10 C9 C14 C13 1.4(3) . . . . ?
C10 C9 C14 C18 -179.0(2) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C11 C10 C15 C16 -72.8(3) . . . . ?
C11 C10 C15 C17 51.9(3) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C9 -0.7(3) . . . . ?
C12 C13 C14 C18 179.7(2) . . . . ?
C13 C14 C18 C19 62.1(3) . . . . ?
C13 C14 C18 C20 -62.4(3) . . . . ?
C14 C9 C10 C11 -0.7(3) . . . . ?
C14 C9 C10 C15 -178.97(19) . . . . ?
C15 C10 C11 C12 177.4(2) . . . . ?
C21 N2 C6 Au -5.8(3) . . . . ?
C21 N2 C6 N1 174.81(18) . . . . ?
C21 N2 C8 C7 -175.03(18) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C21 C22 C27 C28 -136.0(2) . . . . ?
C21 C22 C27 C29 99.8(2) . . . . ?
C21 C26 C30 C31 -113.6(2) . . . . ?
C21 C26 C30 C32 122.0(2) . . . . ?
C22 C21 C26 C25 -2.4(3) . . . . ?
C22 C21 C26 C30 177.2(2) . . . . ?
C22 C23 C24 C25 -1.4(4) . . . . ?
C23 C22 C27 C28 47.4(3) . . . . ?
C23 C22 C27 C29 -76.8(2) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C24 C25 C26 C30 -179.2(2) . . . . ?
C25 C26 C30 C31 66.0(3) . . . . ?
C25 C26 C30 C32 -58.5(3) . . . . ?
C26 C21 C22 C23 2.4(3) . . . . ?
C26 C21 C22 C27 -174.3(2) . . . . ?
C27 C22 C23 C24 176.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4187(3)
2 0.5813(3)
####################################################################### 
# 
# 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_rad736_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999553'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2019-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H35 Au Fe N O5, F6 Sb'
_chemical_formula_sum            'C27 H35 Au F6 Fe N O5 Sb'
_chemical_formula_weight         942.12
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.2376(9)
_cell_length_b                   15.3986(10)
_cell_length_c                   14.8972(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.783(2)
_cell_angle_gamma                90
_cell_volume                     3227.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.591
_shelx_estimated_absorpt_T_min   0.564
_exptl_absorpt_coefficient_mu    5.878
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.5082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0828 before and 0.0670 after correction. The Ratio of minimum to maximum transmission is 0.9003. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81911
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7537
_reflns_number_total             9890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         9890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0126P)²+7.6109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0594
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C19(H19A,H19B), C21(H21A,H21B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.70219(2) 0.60040(2) 0.44246(2) 0.01321(4) Uani 1 1 d . . . . .
Fe Fe 0.75724(4) 0.51573(3) 0.58973(3) 0.01387(11) Uani 1 1 d . . . . .
O1 O 0.8480(2) 0.41663(19) 0.75187(19) 0.0279(7) Uani 1 1 d . . . . .
O2 O 0.5826(2) 0.58422(19) 0.6497(2) 0.0314(7) Uani 1 1 d . . . . .
O3 O 0.8513(2) 0.6866(2) 0.6232(2) 0.0328(7) Uani 1 1 d . . . . .
O4 O 0.90505(19) 0.46145(18) 0.48309(19) 0.0240(6) Uani 1 1 d . . . . .
O5 O 0.6262(2) 0.3881(2) 0.4875(2) 0.0326(7) Uani 1 1 d . . . . .
N N 0.6876(2) 0.73846(18) 0.30395(19) 0.0106(6) Uani 1 1 d . . . . .
C1 C 0.6579(2) 0.6627(2) 0.3242(2) 0.0109(7) Uani 1 1 d . . . . .
C2 C 0.6422(2) 0.7726(2) 0.2106(2) 0.0129(7) Uani 1 1 d . . . . .
C3 C 0.5863(3) 0.6925(2) 0.1715(2) 0.0134(7) Uani 1 1 d . . . . .
H3A H 0.617714 0.665504 0.123587 0.016 Uiso 1 1 calc R . . . .
H3B H 0.520914 0.709321 0.144484 0.016 Uiso 1 1 calc R . . . .
C4 C 0.5836(2) 0.6277(2) 0.2511(2) 0.0125(7) Uani 1 1 d . . . . .
C5 C 0.7556(2) 0.7891(2) 0.3659(2) 0.0126(7) Uani 1 1 d . . . . .
C6 C 0.8523(3) 0.7828(2) 0.3592(2) 0.0149(7) Uani 1 1 d . . . . .
C7 C 0.9147(3) 0.8357(3) 0.4167(3) 0.0211(8) Uani 1 1 d . . . . .
H7 H 0.980785 0.833763 0.413204 0.025 Uiso 1 1 calc R . . . .
C8 C 0.8824(3) 0.8902(3) 0.4780(3) 0.0222(9) Uani 1 1 d . . . . .
H8 H 0.925841 0.926984 0.514968 0.027 Uiso 1 1 calc R . . . .
C9 C 0.7869(3) 0.8923(3) 0.4865(3) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.766033 0.929078 0.530676 0.026 Uiso 1 1 calc R . . . .
C10 C 0.7211(3) 0.8412(2) 0.4313(2) 0.0161(8) Uani 1 1 d . . . . .
C11 C 0.8925(3) 0.7173(3) 0.2994(3) 0.0185(8) Uani 1 1 d . . . . .
H11 H 0.838029 0.689527 0.259347 0.022 Uiso 1 1 calc R . . . .
C12 C 0.9582(3) 0.7578(3) 0.2385(3) 0.0267(9) Uani 1 1 d . . . . .
H12A H 0.924235 0.804161 0.201757 0.040 Uiso 1 1 calc GR . . . .
H12B H 0.977889 0.713174 0.198339 0.040 Uiso 1 1 calc GR . . . .
H12C H 1.014414 0.782109 0.276283 0.040 Uiso 1 1 calc GR . . . .
C13 C 0.9456(3) 0.6461(3) 0.3591(3) 0.0303(10) Uani 1 1 d . . . . .
H13A H 1.001446 0.671323 0.396744 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.966003 0.600619 0.320310 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.903342 0.621032 0.398299 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.6174(3) 0.8420(3) 0.4467(3) 0.0196(8) Uani 1 1 d . . . . .
H14 H 0.579561 0.807510 0.396960 0.024 Uiso 1 1 calc R . . . .
C15 C 0.5765(3) 0.9338(3) 0.4436(3) 0.0365(12) Uani 1 1 d . . . . .
H15A H 0.609125 0.967511 0.494850 0.055 Uiso 1 1 calc GR . . . .
H15B H 0.508468 0.930992 0.447352 0.055 Uiso 1 1 calc GR . . . .
H15C H 0.585699 0.961796 0.386476 0.055 Uiso 1 1 calc GR . . . .
C16 C 0.6081(3) 0.7980(3) 0.5372(3) 0.0329(11) Uani 1 1 d . . . . .
H16A H 0.633293 0.738742 0.537369 0.049 Uiso 1 1 calc GR . . . .
H16B H 0.540961 0.795961 0.544787 0.049 Uiso 1 1 calc GR . . . .
H16C H 0.644014 0.831079 0.587181 0.049 Uiso 1 1 calc GR . . . .
C17 C 0.7175(3) 0.8003(2) 0.1539(2) 0.0176(8) Uani 1 1 d . . . . .
H17A H 0.755598 0.847601 0.184723 0.026 Uiso 1 1 calc GR . . . .
H17B H 0.686549 0.820144 0.094139 0.026 Uiso 1 1 calc GR . . . .
H17C H 0.758911 0.750785 0.146278 0.026 Uiso 1 1 calc GR . . . .
C18 C 0.5778(3) 0.8502(2) 0.2228(3) 0.0178(8) Uani 1 1 d . . . . .
H18A H 0.526479 0.831438 0.255311 0.027 Uiso 1 1 calc GR . . . .
H18B H 0.550551 0.873100 0.163070 0.027 Uiso 1 1 calc GR . . . .
H18C H 0.615183 0.895688 0.257758 0.027 Uiso 1 1 calc GR . . . .
C19 C 0.6068(3) 0.5345(2) 0.2262(3) 0.0187(8) Uani 1 1 d . . . . .
H19A H 0.596309 0.495603 0.276627 0.022 Uiso 1 1 calc R . . . .
H19B H 0.562161 0.516839 0.171724 0.022 Uiso 1 1 calc R . . . .
C20 C 0.7079(3) 0.5219(3) 0.2073(3) 0.0247(9) Uani 1 1 d . . . . .
H20A H 0.719090 0.559984 0.157269 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.716914 0.461296 0.190566 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.752794 0.536414 0.261853 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.4887(2) 0.6325(3) 0.2898(3) 0.0184(8) Uani 1 1 d . . . . .
H21A H 0.493883 0.595175 0.344377 0.022 Uiso 1 1 calc R . . . .
H21B H 0.479392 0.692970 0.309287 0.022 Uiso 1 1 calc R . . . .
C22 C 0.4008(3) 0.6049(3) 0.2237(3) 0.0266(9) Uani 1 1 d . . . . .
H22A H 0.396150 0.639717 0.168157 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.343788 0.613830 0.252049 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.406063 0.543290 0.208564 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.8109(3) 0.4548(3) 0.6926(3) 0.0190(8) Uani 1 1 d . . . . .
C24 C 0.6510(3) 0.5599(3) 0.6298(3) 0.0207(8) Uani 1 1 d . . . . .
C25 C 0.8146(3) 0.6217(3) 0.6110(3) 0.0228(9) Uani 1 1 d . . . . .
C26 C 0.8483(3) 0.4830(2) 0.5236(3) 0.0172(8) Uani 1 1 d . . . . .
C27 C 0.6772(3) 0.4355(3) 0.5274(3) 0.0212(8) Uani 1 1 d . . . . .
Sb Sb 0.25506(2) 0.83062(2) 0.39198(2) 0.01901(6) Uani 1 1 d . . . . .
F1 F 0.2912(2) 0.8537(2) 0.51512(18) 0.0532(9) Uani 1 1 d . . . . .
F2 F 0.1383(2) 0.8849(2) 0.3949(3) 0.0648(10) Uani 1 1 d . . . . .
F3 F 0.3047(2) 0.93751(18) 0.3624(2) 0.0482(8) Uani 1 1 d . . . . .
F4 F 0.2184(2) 0.8067(2) 0.26880(18) 0.0559(9) Uani 1 1 d . . . . .
F5 F 0.2011(2) 0.72437(17) 0.42019(18) 0.0436(7) Uani 1 1 d . . . . .
F6 F 0.3709(2) 0.7770(2) 0.3885(2) 0.0640(10) Uani 1 1 d . . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Fe 2.5696(5) . ?
Au C1 2.020(3) . ?
Fe C23 1.859(4) . ?
Fe C24 1.838(4) . ?
Fe C25 1.831(4) . ?
Fe C26 1.815(4) . ?
Fe C27 1.835(4) . ?
O1 C23 1.123(4) . ?
O2 C24 1.126(5) . ?
O3 C25 1.129(5) . ?
O4 C26 1.130(4) . ?
O5 C27 1.132(5) . ?
N C1 1.293(4) . ?
N C2 1.535(4) . ?
N C5 1.458(4) . ?
C1 C4 1.498(5) . ?
C2 C3 1.534(5) . ?
C2 C17 1.523(5) . ?
C2 C18 1.534(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.555(5) . ?
C4 C19 1.530(5) . ?
C4 C21 1.549(5) . ?
C5 C6 1.399(5) . ?
C5 C10 1.406(5) . ?
C6 C7 1.397(5) . ?
C6 C11 1.514(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.393(5) . ?
C10 C14 1.528(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.532(5) . ?
C11 C13 1.536(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.528(6) . ?
C14 C16 1.532(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.520(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.530(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Sb F1 1.862(3) . ?
Sb F2 1.867(3) . ?
Sb F3 1.870(3) . ?
Sb F4 1.866(3) . ?
Sb F5 1.882(3) . ?
Sb F6 1.852(3) . ?

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
_geom_angle_publ_flag
C1 Au Fe 177.85(10) . . ?
C23 Fe Au 173.46(12) . . ?
C24 Fe Au 86.03(12) . . ?
C24 Fe C23 99.99(17) . . ?
C25 Fe Au 76.40(13) . . ?
C25 Fe C23 101.02(17) . . ?
C25 Fe C24 88.93(17) . . ?
C25 Fe C27 156.09(18) . . ?
C26 Fe Au 80.07(12) . . ?
C26 Fe C23 94.01(17) . . ?
C26 Fe C24 165.87(17) . . ?
C26 Fe C25 90.28(17) . . ?
C26 Fe C27 88.75(17) . . ?
C27 Fe Au 79.90(12) . . ?
C27 Fe C23 102.88(17) . . ?
C27 Fe C24 86.29(18) . . ?
C1 N C2 114.4(3) . . ?
C1 N C5 123.0(3) . . ?
C5 N C2 122.5(3) . . ?
N C1 Au 124.2(3) . . ?
N C1 C4 112.0(3) . . ?
C4 C1 Au 123.7(2) . . ?
C3 C2 N 101.0(3) . . ?
C3 C2 C18 112.7(3) . . ?
C17 C2 N 111.3(3) . . ?
C17 C2 C3 112.5(3) . . ?
C17 C2 C18 109.4(3) . . ?
C18 C2 N 109.6(3) . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
C2 C3 C4 107.4(3) . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C1 C4 C3 103.1(3) . . ?
C1 C4 C19 111.0(3) . . ?
C1 C4 C21 105.7(3) . . ?
C19 C4 C3 112.7(3) . . ?
C19 C4 C21 111.6(3) . . ?
C21 C4 C3 112.2(3) . . ?
C6 C5 N 118.9(3) . . ?
C6 C5 C10 122.8(3) . . ?
C10 C5 N 118.3(3) . . ?
C5 C6 C11 123.6(3) . . ?
C7 C6 C5 117.1(3) . . ?
C7 C6 C11 119.1(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C14 123.8(3) . . ?
C9 C10 C5 117.1(3) . . ?
C9 C10 C14 119.0(3) . . ?
C6 C11 H11 108.0 . . ?
C6 C11 C12 113.4(3) . . ?
C6 C11 C13 109.4(3) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 110.0(3) . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.9 . . ?
C10 C14 C16 110.2(3) . . ?
C15 C14 C10 112.0(3) . . ?
C15 C14 H14 107.9 . . ?
C15 C14 C16 110.6(3) . . ?
C16 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 108.7 . . ?
C4 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C4 114.2(3) . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C21 H21A 108.5 . . ?
C4 C21 H21B 108.5 . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 C4 114.9(3) . . ?
C22 C21 H21A 108.5 . . ?
C22 C21 H21B 108.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 Fe 175.5(3) . . ?
O2 C24 Fe 175.5(4) . . ?
O3 C25 Fe 178.7(4) . . ?
O4 C26 Fe 179.0(4) . . ?
O5 C27 Fe 177.8(4) . . ?
F1 Sb F2 90.25(16) . . ?
F1 Sb F3 90.36(13) . . ?
F1 Sb F4 179.56(14) . . ?
F1 Sb F5 90.39(12) . . ?
F2 Sb F3 88.94(14) . . ?
F2 Sb F5 89.36(14) . . ?
F3 Sb F5 178.14(13) . . ?
F4 Sb F2 89.70(16) . . ?
F4 Sb F3 90.07(13) . . ?
F4 Sb F5 89.17(13) . . ?
F6 Sb F1 90.00(16) . . ?
F6 Sb F2 179.70(17) . . ?
F6 Sb F3 90.88(15) . . ?
F6 Sb F4 90.06(16) . . ?
F6 Sb F5 90.82(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad568_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999554'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Au Mn N2 O5, C4 H8 O'
_chemical_formula_sum            'C36 H46 Au Mn N2 O6'
_chemical_formula_weight         854.65
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.6463(5)
_cell_length_b                   19.4473(12)
_cell_length_c                   21.4257(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3602.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.88
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.501
_exptl_absorpt_coefficient_mu    4.463
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0953 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.7560. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41145
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         3.028
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4139
_reflns_number_total             4588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.034
_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)+(0.0090P)²+3.9077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0388
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O5(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.57217(2) 0.46857(2) 0.750000 0.01199(3) Uani 1 2 d S T P . .
Mn Mn 0.75200(5) 0.57414(2) 0.750000 0.01336(9) Uani 1 2 d S T P . .
O1 O 0.9910(3) 0.68251(13) 0.750000 0.0437(7) Uani 1 2 d S T P . .
O2 O 0.9570(2) 0.45100(11) 0.750000 0.0207(5) Uani 1 2 d S T P . .
O3 O 0.7168(3) 0.56531(12) 0.61223(9) 0.0535(6) Uani 1 1 d . . . . .
O4 O 0.4506(3) 0.64801(12) 0.750000 0.0296(5) Uani 1 2 d S T P . .
N N 0.36584(19) 0.35814(8) 0.69943(7) 0.0113(3) Uani 1 1 d . . . . .
C1 C 0.8967(4) 0.64100(16) 0.750000 0.0237(7) Uani 1 2 d S T P . .
C2 C 0.8760(4) 0.49794(16) 0.750000 0.0162(6) Uani 1 2 d S T P . .
C3 C 0.7324(3) 0.56793(13) 0.66494(12) 0.0287(5) Uani 1 1 d . . . . .
C4 C 0.5669(4) 0.62015(14) 0.750000 0.0201(6) Uani 1 2 d S T P . .
C5 C 0.4240(3) 0.38795(13) 0.750000 0.0109(5) Uani 1 2 d S T P . .
C6 C 0.2588(2) 0.30145(10) 0.71418(9) 0.0139(4) Uani 1 1 d . . . . .
H6A H 0.297001 0.257166 0.697398 0.017 Uiso 1 1 calc R . . . .
H6B H 0.154065 0.310532 0.697398 0.017 Uiso 1 1 calc R . . . .
C7 C 0.4133(2) 0.37282(9) 0.63645(9) 0.0130(4) Uani 1 1 d . . . . .
C8 C 0.5424(2) 0.33866(10) 0.61251(10) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.5867(3) 0.35380(11) 0.55137(10) 0.0233(5) Uani 1 1 d . . . . .
H9 H 0.674797 0.331830 0.533899 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5039(3) 0.40033(11) 0.51603(10) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.535848 0.410195 0.474566 0.032 Uiso 1 1 calc R . . . .
C11 C 0.3752(3) 0.43269(11) 0.54027(10) 0.0223(5) Uani 1 1 d . . . . .
H11 H 0.318915 0.464243 0.515163 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3268(2) 0.41958(10) 0.60117(9) 0.0158(4) Uani 1 1 d . . . . .
C13 C 0.6352(2) 0.28676(11) 0.64967(11) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.583390 0.280641 0.691026 0.023 Uiso 1 1 calc R . . . .
C14 C 0.7988(3) 0.31326(14) 0.66155(15) 0.0392(7) Uani 1 1 d . . . . .
H14A H 0.852160 0.319623 0.621617 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.855594 0.279859 0.686996 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.793603 0.357310 0.683669 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.6400(3) 0.21682(11) 0.61737(12) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.534336 0.199537 0.612032 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.699379 0.184434 0.642937 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.689282 0.221587 0.576415 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.1868(3) 0.45607(10) 0.62760(10) 0.0185(4) Uani 1 1 d . . . . .
H16 H 0.156893 0.431904 0.666994 0.022 Uiso 1 1 calc R . . . .
C17 C 0.2254(3) 0.53014(12) 0.64440(14) 0.0348(6) Uani 1 1 d . . . . .
H17A H 0.311802 0.530817 0.674018 0.052 Uiso 1 1 calc GR . . . .
H17B H 0.134870 0.551989 0.663455 0.052 Uiso 1 1 calc GR . . . .
H17C H 0.254547 0.555304 0.606556 0.052 Uiso 1 1 calc GR . . . .
C18 C 0.0491(3) 0.45308(14) 0.58374(13) 0.0354(6) Uani 1 1 d . . . . .
H18A H 0.070890 0.480539 0.546407 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.042488 0.471534 0.604877 0.053 Uiso 1 1 calc GR . . . .
H18C H 0.029867 0.405251 0.571607 0.053 Uiso 1 1 calc GR . . . .
O5 O -0.0476(4) 0.2716(2) 0.5049(3) 0.0443(13) Uani 0.5 1 d . . . A -1
C19 C 0.0467(13) 0.2241(4) 0.5374(6) 0.042(2) Uani 0.5 1 d . . . A -1
H19A H 0.018305 0.176320 0.526242 0.051 Uiso 0.5 1 calc R . . A -1
H19B H 0.034532 0.229883 0.583088 0.051 Uiso 0.5 1 calc R . . A -1
C20 C 0.2101(9) 0.2393(4) 0.5181(3) 0.0356(19) Uani 0.5 1 d . . . A -1
H20A H 0.275114 0.197377 0.519378 0.043 Uiso 0.5 1 calc R . . A -1
H20B H 0.257135 0.275082 0.544855 0.043 Uiso 0.5 1 calc R . . A -1
C21 C 0.1890(10) 0.2646(5) 0.4521(3) 0.040(2) Uani 0.5 1 d . . . A -1
H21A H 0.276479 0.293966 0.438795 0.048 Uiso 0.5 1 calc R . . A -1
H21B H 0.177744 0.225834 0.422427 0.048 Uiso 0.5 1 calc R . . A -1
C22 C 0.0425(12) 0.3050(4) 0.4574(5) 0.0337(19) Uani 0.5 1 d . . . A -1
H22A H 0.064902 0.353152 0.469296 0.040 Uiso 0.5 1 calc R . . A -1
H22B H -0.013878 0.305012 0.417151 0.040 Uiso 0.5 1 calc R . . A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Mn 2.5754(4) . ?
Au C2 2.688(3) . ?
Au C5 2.025(3) . ?
Mn C1 1.805(3) . ?
Mn C2 1.829(3) . ?
Mn C3 1.834(2) . ?
Mn C3 1.834(2) 6_557 ?
Mn C4 1.833(3) . ?
O1 C1 1.147(4) . ?
O2 C2 1.151(4) . ?
O3 C3 1.139(3) . ?
O4 C4 1.142(4) . ?
N C5 1.328(2) . ?
N C6 1.474(2) . ?
N C7 1.439(2) . ?
C6 C6 1.535(4) 6_557 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.397(3) . ?
C7 C12 1.399(3) . ?
C8 C9 1.396(3) . ?
C8 C13 1.515(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 C16 1.513(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.527(3) . ?
C13 C15 1.527(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.522(3) . ?
C16 C18 1.518(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O5 C19 1.415(11) . ?
O5 C22 1.438(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.508(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.496(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
_geom_angle_publ_flag
Mn Au C2 40.60(7) . . ?
C5 Au Mn 177.90(7) . . ?
C5 Au C2 141.51(10) . . ?
C1 Mn Au 173.24(10) . . ?
C1 Mn C2 100.21(14) . . ?
C1 Mn C3 96.40(9) . . ?
C1 Mn C3 96.40(9) . 6_557 ?
C1 Mn C4 104.69(13) . . ?
C2 Mn Au 73.02(9) . . ?
C2 Mn C3 90.04(7) . . ?
C2 Mn C3 90.04(7) . 6_557 ?
C2 Mn C4 155.10(13) . . ?
C3 Mn Au 83.79(9) 6_557 . ?
C3 Mn Au 83.79(9) . . ?
C3 Mn C3 166.98(17) 6_557 . ?
C4 Mn Au 82.07(9) . . ?
C4 Mn C3 87.22(7) . 6_557 ?
C4 Mn C3 87.22(7) . . ?
C5 N C6 112.94(16) . . ?
C5 N C7 124.79(17) . . ?
C7 N C6 121.90(15) . . ?
O1 C1 Mn 178.6(3) . . ?
Mn C2 Au 66.38(9) . . ?
O2 C2 Au 115.2(2) . . ?
O2 C2 Mn 178.4(3) . . ?
O3 C3 Mn 178.1(2) . . ?
O4 C4 Mn 179.1(3) . . ?
N C5 Au 125.30(11) 6_557 . ?
N C5 Au 125.30(12) . . ?
N C5 N 109.4(2) 6_557 . ?
N C6 C6 102.38(9) . 6_557 ?
N C6 H6A 111.3 . . ?
N C6 H6B 111.3 . . ?
C6 C6 H6A 111.3 6_557 . ?
C6 C6 H6B 111.3 6_557 . ?
H6A C6 H6B 109.2 . . ?
C8 C7 N 118.53(17) . . ?
C8 C7 C12 122.56(18) . . ?
C12 C7 N 118.90(17) . . ?
C7 C8 C13 123.17(18) . . ?
C9 C8 C7 117.60(19) . . ?
C9 C8 C13 119.23(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C16 122.02(18) . . ?
C11 C12 C7 117.66(19) . . ?
C11 C12 C16 120.31(19) . . ?
C8 C13 H13 107.9 . . ?
C8 C13 C14 110.68(19) . . ?
C8 C13 C15 111.68(19) . . ?
C14 C13 H13 107.9 . . ?
C14 C13 C15 110.57(19) . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.6 . . ?
C12 C16 C17 110.89(19) . . ?
C12 C16 C18 112.20(19) . . ?
C17 C16 H16 107.6 . . ?
C18 C16 H16 107.6 . . ?
C18 C16 C17 110.8(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 O5 C22 109.4(4) . . ?
O5 C19 H19A 110.5 . . ?
O5 C19 H19B 110.5 . . ?
O5 C19 C20 106.1(7) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C19 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C19 C20 C21 102.1(8) . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 H20A 111.4 . . ?
C21 C20 H20B 111.4 . . ?
C20 C21 H21A 111.4 . . ?
C20 C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
C22 C21 C20 101.7(7) . . ?
C22 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
O5 C22 C21 106.0(7) . . ?
O5 C22 H22A 110.5 . . ?
O5 C22 H22B 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad575_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999555'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 Au Mn O5 P'
_chemical_formula_sum            'C32 H33 Au Mn O5 P'
_chemical_formula_weight         780.46
_chemical_melting_point          ?
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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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                   10.8061(8)
_cell_length_b                   11.9033(9)
_cell_length_c                   13.6638(10)
_cell_angle_alpha                82.628(2)
_cell_angle_beta                 78.028(2)
_cell_angle_gamma                64.197(2)
_cell_volume                     1546.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.17
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.528
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  0.3399
_exptl_absorpt_correction_T_min  0.2611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0536 before and 0.0303 after correction. The Ratio of minimum to maximum transmission is 0.7682. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_temperature      99.94
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8954
_reflns_number_total             9373
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.780
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0177
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+0.4951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0438
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C17(H17), C19(H19), C26(H26), C28(H28)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.58761(2) 0.26799(2) 0.27743(2) 0.01327(2) Uani 1 1 d . . . . .
Mn Mn 0.43133(3) 0.15219(2) 0.34217(2) 0.01385(5) Uani 1 1 d . . . . .
P P 0.73861(4) 0.36465(4) 0.23257(3) 0.01103(7) Uani 1 1 d . . . . .
O1 O 0.24567(16) 0.02355(15) 0.41400(12) 0.0314(3) Uani 1 1 d . . . . .
O2 O 0.49418(16) 0.12796(15) 0.12155(10) 0.0285(3) Uani 1 1 d . . . . .
O3 O 0.19408(16) 0.39956(14) 0.31758(13) 0.0345(3) Uani 1 1 d . . . . .
O4 O 0.47307(17) 0.23582(15) 0.52500(11) 0.0309(3) Uani 1 1 d . . . . .
O5 O 0.68872(15) -0.08225(14) 0.35893(11) 0.0293(3) Uani 1 1 d . . . . .
C1 C 0.31739(19) 0.07342(17) 0.38743(14) 0.0207(3) Uani 1 1 d . . . . .
C2 C 0.46980(18) 0.13836(17) 0.20659(13) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.28508(19) 0.30522(18) 0.32738(15) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.45576(19) 0.20434(17) 0.45522(13) 0.0210(3) Uani 1 1 d . . . . .
C5 C 0.59045(19) 0.00751(17) 0.35234(13) 0.0196(3) Uani 1 1 d . . . . .
C6 C 0.82688(16) 0.33840(14) 0.34051(11) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.86722(16) 0.21868(14) 0.38977(12) 0.0137(3) Uani 1 1 d . . . . .
C8 C 0.90317(17) 0.20134(15) 0.48439(13) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.926431 0.121657 0.518011 0.020 Uiso 1 1 calc R . . . .
C9 C 0.90614(17) 0.29665(16) 0.53125(13) 0.0169(3) Uani 1 1 d . . . . .
C10 C 0.87814(17) 0.41032(16) 0.47835(13) 0.0166(3) Uani 1 1 d . . . . .
H10 H 0.885548 0.474827 0.507683 0.020 Uiso 1 1 calc R . . . .
C11 C 0.83962(16) 0.43365(15) 0.38406(12) 0.0145(3) Uani 1 1 d . . . . .
C12 C 0.88575(18) 0.10284(15) 0.34312(13) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.847475 0.126433 0.280728 0.027 Uiso 1 1 calc GR . . . .
H12B H 0.836557 0.059931 0.389634 0.027 Uiso 1 1 calc GR . . . .
H12C H 0.985257 0.046977 0.328710 0.027 Uiso 1 1 calc GR . . . .
C13 C 0.9430(2) 0.27468(19) 0.63475(14) 0.0244(4) Uani 1 1 d . . . . .
H13A H 0.908207 0.216074 0.673546 0.037 Uiso 1 1 calc GR . . . .
H13B H 0.900293 0.354078 0.668333 0.037 Uiso 1 1 calc GR . . . .
H13C H 1.044607 0.239629 0.629603 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.8213(2) 0.55954(16) 0.33343(14) 0.0206(3) Uani 1 1 d . . . . .
H14A H 0.864039 0.548664 0.262647 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.866351 0.596683 0.366128 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.721628 0.614708 0.338786 0.031 Uiso 1 1 calc GR . . . .
C15 C 0.64196(16) 0.53256(14) 0.20707(12) 0.0127(3) Uani 1 1 d . . . . .
C16 C 0.51564(16) 0.59495(15) 0.27322(12) 0.0145(3) Uani 1 1 d . . . . .
C17 C 0.42887(17) 0.71848(15) 0.24996(14) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.344677 0.760221 0.294736 0.022 Uiso 1 1 calc R . . . .
C18 C 0.46131(18) 0.78234(15) 0.16377(14) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.58927(19) 0.72267(15) 0.10297(13) 0.0182(3) Uani 1 1 d . . . . .
H19 H 0.614948 0.766963 0.045493 0.022 Uiso 1 1 calc R . . . .
C20 C 0.68165(17) 0.59985(15) 0.12324(12) 0.0155(3) Uani 1 1 d . . . . .
C21 C 0.47094(19) 0.53825(17) 0.37126(13) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.422294 0.489602 0.359609 0.031 Uiso 1 1 calc GR . . . .
H21B H 0.408163 0.604843 0.416886 0.031 Uiso 1 1 calc GR . . . .
H21C H 0.553263 0.483409 0.401097 0.031 Uiso 1 1 calc GR . . . .
C22 C 0.3617(2) 0.91264(17) 0.13710(17) 0.0286(4) Uani 1 1 d . . . . .
H22A H 0.295164 0.908741 0.100118 0.043 Uiso 1 1 calc GR . . . .
H22B H 0.413941 0.956323 0.095339 0.043 Uiso 1 1 calc GR . . . .
H22C H 0.311101 0.957764 0.198475 0.043 Uiso 1 1 calc GR . . . .
C23 C 0.8210(2) 0.55123(17) 0.05452(14) 0.0230(4) Uani 1 1 d . . . . .
H23A H 0.894466 0.499855 0.093657 0.035 Uiso 1 1 calc GR . . . .
H23B H 0.839418 0.621703 0.021254 0.035 Uiso 1 1 calc GR . . . .
H23C H 0.819442 0.500549 0.004017 0.035 Uiso 1 1 calc GR . . . .
C24 C 0.85986(16) 0.29097(14) 0.12009(11) 0.0119(3) Uani 1 1 d . . . . .
C25 C 0.80037(17) 0.28107(15) 0.04034(12) 0.0151(3) Uani 1 1 d . . . . .
C26 C 0.88687(19) 0.21065(17) -0.04109(13) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.846385 0.204568 -0.094482 0.023 Uiso 1 1 calc R . . . .
C27 C 1.03040(19) 0.14912(16) -0.04653(13) 0.0204(3) Uani 1 1 d . . . . .
C28 C 1.08765(17) 0.16516(15) 0.02918(12) 0.0170(3) Uani 1 1 d . . . . .
H28 H 1.186170 0.126366 0.024679 0.020 Uiso 1 1 calc R . . . .
C29 C 1.00659(16) 0.23620(14) 0.11228(12) 0.0135(3) Uani 1 1 d . . . . .
C30 C 0.64651(18) 0.34764(18) 0.03531(13) 0.0207(3) Uani 1 1 d . . . . .
H30A H 0.596088 0.306671 0.082896 0.031 Uiso 1 1 calc GR . . . .
H30B H 0.632170 0.344503 -0.032615 0.031 Uiso 1 1 calc GR . . . .
H30C H 0.611476 0.434927 0.052389 0.031 Uiso 1 1 calc GR . . . .
C31 C 1.1214(2) 0.0687(2) -0.13305(16) 0.0341(5) Uani 1 1 d . . . . .
H31A H 1.117090 -0.012628 -0.122939 0.051 Uiso 1 1 calc GR . . . .
H31B H 1.217925 0.056725 -0.137040 0.051 Uiso 1 1 calc GR . . . .
H31C H 1.088362 0.109654 -0.195461 0.051 Uiso 1 1 calc GR . . . .
C32 C 1.08462(17) 0.25389(17) 0.18389(13) 0.0187(3) Uani 1 1 d . . . . .
H32A H 1.040708 0.341316 0.202461 0.028 Uiso 1 1 calc GR . . . .
H32B H 1.181641 0.232004 0.151744 0.028 Uiso 1 1 calc GR . . . .
H32C H 1.082368 0.199890 0.244103 0.028 Uiso 1 1 calc GR . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au Mn 2.5746(3) . ?
Au P 2.3238(4) . ?
Mn C1 1.8215(18) . ?
Mn C2 1.8251(18) . ?
Mn C3 1.8408(19) . ?
Mn C4 1.8436(18) . ?
Mn C5 1.8443(19) . ?
P C6 1.8409(16) . ?
P C15 1.8336(16) . ?
P C24 1.8325(16) . ?
O1 C1 1.146(2) . ?
O2 C2 1.147(2) . ?
O3 C3 1.140(2) . ?
O4 C4 1.145(2) . ?
O5 C5 1.142(2) . ?
C6 C7 1.417(2) . ?
C6 C11 1.415(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.510(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(2) . ?
C9 C10 1.388(2) . ?
C9 C13 1.509(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 C14 1.515(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.418(2) . ?
C15 C20 1.413(2) . ?
C16 C17 1.395(2) . ?
C16 C21 1.506(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(2) . ?
C18 C19 1.388(3) . ?
C18 C22 1.504(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(2) . ?
C20 C23 1.509(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.416(2) . ?
C24 C29 1.414(2) . ?
C25 C26 1.393(2) . ?
C25 C30 1.511(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(3) . ?
C27 C28 1.382(3) . ?
C27 C31 1.507(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(2) . ?
C29 C32 1.504(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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
_geom_angle_publ_flag
P Au Mn 174.496(11) . . ?
C1 Mn Au 178.72(6) . . ?
C1 Mn C2 104.78(8) . . ?
C1 Mn C3 93.43(8) . . ?
C1 Mn C4 105.36(8) . . ?
C1 Mn C5 92.79(8) . . ?
C2 Mn Au 75.10(6) . . ?
C2 Mn C3 89.63(8) . . ?
C2 Mn C4 149.83(8) . . ?
C2 Mn C5 88.92(8) . . ?
C3 Mn Au 85.30(6) . . ?
C3 Mn C4 89.81(8) . . ?
C3 Mn C5 173.78(8) . . ?
C4 Mn Au 74.79(6) . . ?
C4 Mn C5 88.41(8) . . ?
C5 Mn Au 88.48(5) . . ?
C6 P Au 105.86(5) . . ?
C15 P Au 110.78(5) . . ?
C15 P C6 110.08(7) . . ?
C24 P Au 107.20(5) . . ?
C24 P C6 112.54(7) . . ?
C24 P C15 110.26(7) . . ?
O1 C1 Mn 178.65(18) . . ?
O2 C2 Mn 179.04(16) . . ?
O3 C3 Mn 179.34(18) . . ?
O4 C4 Mn 178.97(18) . . ?
O5 C5 Mn 179.75(19) . . ?
C7 C6 P 116.71(12) . . ?
C11 C6 P 124.03(12) . . ?
C11 C6 C7 118.72(14) . . ?
C6 C7 C12 124.28(14) . . ?
C8 C7 C6 119.48(15) . . ?
C8 C7 C12 116.05(14) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.14(15) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C10 117.62(15) . . ?
C8 C9 C13 120.48(16) . . ?
C10 C9 C13 121.87(16) . . ?
C9 C10 H10 118.6 . . ?
C9 C10 C11 122.71(15) . . ?
C11 C10 H10 118.6 . . ?
C6 C11 C14 124.75(15) . . ?
C10 C11 C6 118.89(15) . . ?
C10 C11 C14 116.29(15) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 P 116.78(12) . . ?
C20 C15 P 123.99(12) . . ?
C20 C15 C16 119.11(14) . . ?
C15 C16 C21 124.00(14) . . ?
C17 C16 C15 119.12(15) . . ?
C17 C16 C21 116.82(15) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 C16 122.22(16) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.92(15) . . ?
C17 C18 C22 121.16(17) . . ?
C19 C18 C22 120.91(17) . . ?
C18 C19 H19 118.8 . . ?
C18 C19 C20 122.38(16) . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C23 124.95(15) . . ?
C19 C20 C15 118.91(15) . . ?
C19 C20 C23 116.09(15) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 P 116.78(11) . . ?
C29 C24 P 123.83(12) . . ?
C29 C24 C25 119.21(14) . . ?
C24 C25 C30 123.77(15) . . ?
C26 C25 C24 119.40(15) . . ?
C26 C25 C30 116.78(15) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 121.96(16) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C31 121.08(18) . . ?
C28 C27 C26 117.96(15) . . ?
C28 C27 C31 120.95(17) . . ?
C27 C28 H28 118.6 . . ?
C27 C28 C29 122.76(16) . . ?
C29 C28 H28 118.6 . . ?
C24 C29 C32 125.01(14) . . ?
C28 C29 C24 118.45(15) . . ?
C28 C29 C32 116.45(14) . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad569_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999556'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Ag Mn N2 O5, C4 H8 O'
_chemical_formula_sum            'C36 H46 Ag Mn N2 O6'
_chemical_formula_weight         765.56
_chemical_melting_point          ?
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'
Ag Ag -0.8971 1.1015 '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'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y-1/2, z'

_cell_length_a                   8.6971(6)
_cell_length_b                   19.4845(13)
_cell_length_c                   21.3902(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3624.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.19
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0584 before and 0.0526 after correction. The Ratio of minimum to maximum transmission is 0.9008. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51706
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.505
_diffrn_reflns_theta_min         3.019
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5570
_reflns_number_total             6180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_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     248
_refine_ls_number_reflns         6180
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0239
_refine_ls_restrained_S_all      1.048
_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)+(0.0297P)²+1.8026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22-C21 \\sim C21-C20 \\sim C20-C19
 with sigma of 0.02
 O5-C22 \\sim O5-C19
 with sigma of 0.02
 O5-C21 \\sim O5-C20
 with sigma of 0.04
 C21-C19 \\sim C22-C20
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O5 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O5, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O5(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
6.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
6.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.57539(2) 0.47159(2) 0.750000 0.01668(4) Uani 1 2 d S T P . .
Mn Mn 0.75884(3) 0.57633(2) 0.750000 0.01512(5) Uani 1 2 d S T P . .
O1 O 0.9981(2) 0.68349(8) 0.750000 0.0523(5) Uani 1 2 d S T P . .
O2 O 0.95621(15) 0.45128(7) 0.750000 0.0238(2) Uani 1 2 d S T P . .
O3 O 0.72850(19) 0.56994(9) 0.61172(6) 0.0637(5) Uani 1 1 d . . . . .
O4 O 0.45557(17) 0.64767(8) 0.750000 0.0329(3) Uani 1 2 d S T P . .
N N 0.36391(11) 0.35732(5) 0.69943(4) 0.01326(16) Uani 1 1 d . . . . .
C1 C 0.9041(2) 0.64242(9) 0.750000 0.0281(4) Uani 1 2 d S T P . .
C2 C 0.87735(19) 0.49873(8) 0.750000 0.0183(3) Uani 1 2 d S T P . .
C3 C 0.74118(18) 0.57157(8) 0.66478(7) 0.0333(3) Uani 1 1 d . . . . .
C4 C 0.5716(2) 0.61983(9) 0.750000 0.0226(3) Uani 1 2 d S T P . .
C5 C 0.42252(16) 0.38728(7) 0.750000 0.0122(2) Uani 1 2 d S T P . .
C6 C 0.25708(13) 0.30063(6) 0.71414(5) 0.01601(19) Uani 1 1 d . . . . .
H6A H 0.295030 0.256429 0.697322 0.019 Uiso 1 1 calc R . . . .
H6B H 0.153014 0.309746 0.697323 0.019 Uiso 1 1 calc R . . . .
C7 C 0.41118(13) 0.37212(5) 0.63645(5) 0.01506(18) Uani 1 1 d . . . . .
C8 C 0.54058(14) 0.33828(6) 0.61225(6) 0.0197(2) Uani 1 1 d . . . . .
C9 C 0.58479(17) 0.35381(7) 0.55102(7) 0.0292(3) Uani 1 1 d . . . . .
H9 H 0.672420 0.331956 0.533503 0.035 Uiso 1 1 calc R . . . .
C10 C 0.5028(2) 0.40045(7) 0.51568(6) 0.0349(3) Uani 1 1 d . . . . .
H10 H 0.534713 0.410518 0.474202 0.042 Uiso 1 1 calc R . . . .
C11 C 0.37452(19) 0.43267(6) 0.54029(6) 0.0286(3) Uani 1 1 d . . . . .
H11 H 0.318952 0.464483 0.515352 0.034 Uiso 1 1 calc R . . . .
C12 C 0.32555(15) 0.41911(6) 0.60116(5) 0.0187(2) Uani 1 1 d . . . . .
C13 C 0.63290(15) 0.28663(6) 0.64955(6) 0.0230(2) Uani 1 1 d . . . . .
H13 H 0.581351 0.280315 0.690943 0.028 Uiso 1 1 calc R . . . .
C14 C 0.79555(19) 0.31354(9) 0.66138(12) 0.0506(5) Uani 1 1 d . . . . .
H14A H 0.848668 0.319684 0.621358 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.852289 0.280518 0.687104 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.789907 0.357671 0.683239 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.63888(19) 0.21690(7) 0.61690(7) 0.0315(3) Uani 1 1 d . . . . .
H15A H 0.534001 0.200124 0.610027 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.695077 0.184183 0.643153 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.691387 0.221671 0.576602 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.18612(15) 0.45554(6) 0.62788(5) 0.0205(2) Uani 1 1 d . . . . .
H16 H 0.156519 0.431181 0.667231 0.025 Uiso 1 1 calc R . . . .
C17 C 0.2259(2) 0.52928(7) 0.64524(9) 0.0383(4) Uani 1 1 d . . . . .
H17A H 0.311707 0.529420 0.674921 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.136196 0.551246 0.664447 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.255306 0.554602 0.607502 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.0486(2) 0.45279(10) 0.58392(8) 0.0407(4) Uani 1 1 d . . . . .
H18A H 0.071512 0.479054 0.545981 0.061 Uiso 1 1 calc GR . . . .
H18B H -0.041452 0.472578 0.604743 0.061 Uiso 1 1 calc GR . . . .
H18C H 0.027202 0.404952 0.572750 0.061 Uiso 1 1 calc GR . . . .
O5 O 1.0477(3) 0.77281(13) 0.50593(13) 0.0446(7) Uani 0.5 1 d D U . A -1
C19 C 0.9606(5) 0.8057(2) 0.4577(2) 0.0352(8) Uani 0.5 1 d D U . A -1
H19A H 1.018983 0.806344 0.417971 0.042 Uiso 0.5 1 calc R . . A -1
H19B H 0.935695 0.853567 0.469596 0.042 Uiso 0.5 1 calc R . . A -1
C20 C 0.8157(4) 0.76369(19) 0.45097(18) 0.0380(8) Uani 0.5 1 d D U . A -1
H20A H 0.728493 0.792318 0.436658 0.046 Uiso 0.5 1 calc R . . A -1
H20B H 0.830534 0.725208 0.421356 0.046 Uiso 0.5 1 calc R . . A -1
C21 C 0.7903(4) 0.7380(2) 0.51657(18) 0.0375(8) Uani 0.5 1 d D U . A -1
H21A H 0.727942 0.695482 0.516876 0.045 Uiso 0.5 1 calc R . . A -1
H21B H 0.739476 0.773103 0.542856 0.045 Uiso 0.5 1 calc R . . A -1
C22 C 0.9527(5) 0.7244(2) 0.5382(2) 0.0398(9) Uani 0.5 1 d D U . A -1
H22A H 0.961124 0.730925 0.584013 0.048 Uiso 0.5 1 calc R . . A -1
H22B H 0.983790 0.676892 0.527894 0.048 Uiso 0.5 1 calc R . . A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag Mn 2.5905(3) . ?
Ag C2 2.6789(17) . ?
Ag C5 2.1133(15) . ?
Mn C1 1.8038(19) . ?
Mn C2 1.8300(17) . ?
Mn C3 1.8318(15) 6_557 ?
Mn C3 1.8318(15) . ?
Mn C4 1.8360(18) . ?
O1 C1 1.144(2) . ?
O2 C2 1.151(2) . ?
O3 C3 1.1407(19) . ?
O4 C4 1.145(2) . ?
N C5 1.3307(12) . ?
N C6 1.4773(13) . ?
N C7 1.4376(13) . ?
C6 C6 1.534(2) 6_557 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.4033(15) . ?
C7 C12 1.4010(15) . ?
C8 C9 1.3981(17) . ?
C8 C13 1.5147(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3950(16) . ?
C12 C16 1.5169(17) . ?
C13 H13 1.0000 . ?
C13 C14 1.530(2) . ?
C13 C15 1.5285(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.5237(18) . ?
C16 C18 1.522(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O5 C19 1.432(5) . ?
O5 C22 1.431(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.510(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.506(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.509(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?

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
_geom_angle_publ_flag
Mn Ag C2 40.60(4) . . ?
C5 Ag Mn 179.03(4) . . ?
C5 Ag C2 140.37(5) . . ?
C1 Mn Ag 173.56(6) . . ?
C1 Mn C2 101.26(8) . . ?
C1 Mn C3 95.44(6) . 6_557 ?
C1 Mn C3 95.45(6) . . ?
C1 Mn C4 106.97(8) . . ?
C2 Mn Ag 72.30(5) . . ?
C2 Mn C3 90.31(4) . 6_557 ?
C2 Mn C3 90.30(4) . . ?
C2 Mn C4 151.77(8) . . ?
C3 Mn Ag 84.74(6) . . ?
C3 Mn Ag 84.75(6) 6_557 . ?
C3 Mn C3 168.76(11) . 6_557 ?
C3 Mn C4 87.08(5) . . ?
C3 Mn C4 87.08(5) 6_557 . ?
C4 Mn Ag 79.47(6) . . ?
C5 N C6 113.31(9) . . ?
C5 N C7 124.35(9) . . ?
C7 N C6 121.97(8) . . ?
O1 C1 Mn 178.83(18) . . ?
Mn C2 Ag 67.11(5) . . ?
O2 C2 Ag 115.18(12) . . ?
O2 C2 Mn 177.71(15) . . ?
O3 C3 Mn 178.49(14) . . ?
O4 C4 Mn 179.23(16) . . ?
N C5 Ag 125.59(6) 6_557 . ?
N C5 Ag 125.59(6) . . ?
N C5 N 108.76(13) 6_557 . ?
N C6 C6 102.30(5) . 6_557 ?
N C6 H6A 111.3 . . ?
N C6 H6B 111.3 . . ?
C6 C6 H6A 111.3 6_557 . ?
C6 C6 H6B 111.3 6_557 . ?
H6A C6 H6B 109.2 . . ?
C8 C7 N 118.74(10) . . ?
C12 C7 N 118.94(10) . . ?
C12 C7 C8 122.32(10) . . ?
C7 C8 C13 122.89(10) . . ?
C9 C8 C7 117.68(11) . . ?
C9 C8 C13 119.43(11) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.89(12) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.43(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.01(13) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C16 121.85(10) . . ?
C11 C12 C7 117.67(11) . . ?
C11 C12 C16 120.47(11) . . ?
C8 C13 H13 108.1 . . ?
C8 C13 C14 110.46(12) . . ?
C8 C13 C15 111.59(12) . . ?
C14 C13 H13 108.1 . . ?
C15 C13 H13 108.1 . . ?
C15 C13 C14 110.42(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16 107.5 . . ?
C12 C16 C17 110.58(11) . . ?
C12 C16 C18 112.27(11) . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C18 C16 C17 111.22(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 O5 C19 109.7(3) . . ?
O5 C19 H19A 110.6 . . ?
O5 C19 H19B 110.6 . . ?
O5 C19 C20 105.5(3) . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C19 C20 H20A 111.3 . . ?
C19 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?
C21 C20 C19 102.3(3) . . ?
C21 C20 H20A 111.3 . . ?
C21 C20 H20B 111.3 . . ?
C20 C21 H21A 111.4 . . ?
C20 C21 H21B 111.4 . . ?
C20 C21 C22 102.0(3) . . ?
H21A C21 H21B 109.2 . . ?
C22 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
O5 C22 C21 106.1(3) . . ?
O5 C22 H22A 110.5 . . ?
O5 C22 H22B 110.5 . . ?
C21 C22 H22A 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rad605_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1999557'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-04-27 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_audit_creation_date             2018-01-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H38 Cu Fe N3 O4, C H2 Cl2'
_chemical_formula_sum            'C33 H40 Cl2 Cu Fe N3 O4'
_chemical_formula_weight         732.97
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1739(7)
_cell_length_b                   18.4203(11)
_cell_length_c                   18.3635(11)
_cell_angle_alpha                90
_cell_angle_beta                 106.685(2)
_cell_angle_gamma                90
_cell_volume                     3620.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.42
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.3438
_exptl_absorpt_correction_T_min  0.2874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0619 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.8360. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rods
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50316
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         3.203
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9952
_reflns_number_total             11033
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_vrf_PLAT910_rad605_0m_a         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: these reflections have been partially obstructed by hardware
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         11033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0885
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C33(H33A,H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.31916(2) 0.58308(2) 0.31054(2) 0.01477(5) Uani 1 1 d . . . . .
Fe Fe 0.64673(2) 0.73879(2) 0.26891(2) 0.01440(5) Uani 1 1 d . . . . .
O1 O 0.44223(13) 0.77634(8) 0.13361(8) 0.0382(3) Uani 1 1 d . . . . .
O2 O 0.80093(11) 0.60776(7) 0.27618(7) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.67822(14) 0.82537(7) 0.40755(8) 0.0376(3) Uani 1 1 d . . . . .
O4 O 0.82484(12) 0.83261(8) 0.22394(8) 0.0384(3) Uani 1 1 d . . . . .
N1 N 0.45026(11) 0.64153(7) 0.30625(7) 0.0204(2) Uani 1 1 d . . . . .
N2 N 0.09001(10) 0.51350(6) 0.23787(6) 0.01342(19) Uani 1 1 d . . . . .
N3 N 0.13607(10) 0.49865(6) 0.36002(6) 0.01324(19) Uani 1 1 d . . . . .
C1 C 0.52543(12) 0.67864(7) 0.29407(7) 0.0167(2) Uani 1 1 d . . . . .
C2 C 0.52342(14) 0.76209(8) 0.18542(9) 0.0228(3) Uani 1 1 d . . . . .
C3 C 0.74163(13) 0.65900(8) 0.27322(8) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.66572(14) 0.79085(8) 0.35446(9) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.75595(14) 0.79562(9) 0.24132(9) 0.0244(3) Uani 1 1 d . . . . .
C6 C 0.17503(11) 0.52754(6) 0.30423(7) 0.0126(2) Uani 1 1 d . . . . .
C7 C -0.01182(12) 0.46574(7) 0.24620(7) 0.0168(2) Uani 1 1 d . . . . .
H7A H -0.003638 0.415998 0.227764 0.020 Uiso 1 1 calc R . . . .
H7B H -0.094933 0.485452 0.218699 0.020 Uiso 1 1 calc R . . . .
C8 C 0.00940(12) 0.46702(7) 0.33248(7) 0.0156(2) Uani 1 1 d . . . . .
H8A H -0.053264 0.497823 0.346382 0.019 Uiso 1 1 calc R . . . .
H8B H 0.006644 0.417493 0.352874 0.019 Uiso 1 1 calc R . . . .
C9 C 0.11332(12) 0.52454(7) 0.16551(7) 0.0142(2) Uani 1 1 d . . . . .
C10 C 0.06189(13) 0.58596(7) 0.12241(7) 0.0162(2) Uani 1 1 d . . . . .
C11 C 0.08564(14) 0.59534(8) 0.05256(8) 0.0213(3) Uani 1 1 d . . . . .
H11 H 0.052809 0.636587 0.022375 0.026 Uiso 1 1 calc R . . . .
C12 C 0.15654(15) 0.54532(8) 0.02645(8) 0.0232(3) Uani 1 1 d . . . . .
H12 H 0.171034 0.552399 -0.021564 0.028 Uiso 1 1 calc R . . . .
C13 C 0.20635(14) 0.48517(8) 0.06981(8) 0.0213(3) Uani 1 1 d . . . . .
H13 H 0.254740 0.451379 0.051222 0.026 Uiso 1 1 calc R . . . .
C14 C 0.18628(13) 0.47356(7) 0.14064(7) 0.0169(2) Uani 1 1 d . . . . .
C15 C -0.01227(14) 0.64127(8) 0.15284(8) 0.0203(3) Uani 1 1 d . . . . .
H15 H -0.052874 0.615161 0.187214 0.024 Uiso 1 1 calc R . . . .
C16 C -0.11533(17) 0.67802(10) 0.09059(10) 0.0321(4) Uani 1 1 d . . . . .
H16A H -0.077624 0.709358 0.060075 0.048 Uiso 1 1 calc GR . . . .
H16B H -0.167642 0.707345 0.113902 0.048 Uiso 1 1 calc GR . . . .
H16C H -0.166817 0.640920 0.057878 0.048 Uiso 1 1 calc GR . . . .
C17 C 0.07445(17) 0.69890(9) 0.20010(10) 0.0316(3) Uani 1 1 d . . . . .
H17A H 0.137202 0.675435 0.241981 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.025469 0.733139 0.220761 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.116267 0.725087 0.167859 0.047 Uiso 1 1 calc GR . . . .
C18 C 0.24219(14) 0.40722(8) 0.18710(8) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.224103 0.410698 0.237251 0.025 Uiso 1 1 calc R . . . .
C19 C 0.38420(16) 0.40518(11) 0.20232(11) 0.0348(4) Uani 1 1 d . . . . .
H19A H 0.404421 0.400086 0.154051 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.418541 0.363836 0.235288 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.420572 0.450313 0.227355 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.18165(18) 0.33748(9) 0.14801(10) 0.0307(3) Uani 1 1 d . . . . .
H20A H 0.090901 0.340292 0.138679 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.214332 0.295756 0.180810 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.200951 0.331744 0.099538 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.19386(12) 0.50904(7) 0.43992(7) 0.0144(2) Uani 1 1 d . . . . .
C22 C 0.16482(12) 0.57166(7) 0.47469(7) 0.0165(2) Uani 1 1 d . . . . .
C23 C 0.21640(13) 0.57827(8) 0.55330(8) 0.0207(3) Uani 1 1 d . . . . .
H23 H 0.199317 0.620351 0.578522 0.025 Uiso 1 1 calc R . . . .
C24 C 0.29223(14) 0.52416(9) 0.59495(8) 0.0231(3) Uani 1 1 d . . . . .
H24 H 0.324917 0.528936 0.648516 0.028 Uiso 1 1 calc R . . . .
C25 C 0.32056(13) 0.46329(8) 0.55899(8) 0.0215(3) Uani 1 1 d . . . . .
H25 H 0.373725 0.427088 0.588213 0.026 Uiso 1 1 calc R . . . .
C26 C 0.27243(12) 0.45409(7) 0.48051(7) 0.0167(2) Uani 1 1 d . . . . .
C27 C 0.08375(13) 0.63194(7) 0.42983(8) 0.0181(2) Uani 1 1 d . . . . .
H27 H 0.049408 0.614845 0.376178 0.022 Uiso 1 1 calc R . . . .
C28 C 0.16217(16) 0.69979(9) 0.42883(10) 0.0293(3) Uani 1 1 d . . . . .
H28A H 0.195673 0.718334 0.480730 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.109749 0.737049 0.396915 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.231320 0.687460 0.408193 0.044 Uiso 1 1 calc GR . . . .
C29 C -0.02666(15) 0.64940(10) 0.46022(10) 0.0279(3) Uani 1 1 d . . . . .
H29A H -0.076086 0.605338 0.459625 0.042 Uiso 1 1 calc GR . . . .
H29B H -0.079122 0.686518 0.428100 0.042 Uiso 1 1 calc GR . . . .
H29C H 0.004368 0.667548 0.512432 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.30921(13) 0.38933(8) 0.44043(8) 0.0190(2) Uani 1 1 d . . . . .
H30 H 0.241122 0.380953 0.392201 0.023 Uiso 1 1 calc R . . . .
C31 C 0.42924(15) 0.40718(9) 0.41934(10) 0.0275(3) Uani 1 1 d . . . . .
H31A H 0.415518 0.450271 0.386685 0.041 Uiso 1 1 calc GR . . . .
H31B H 0.451738 0.365984 0.392141 0.041 Uiso 1 1 calc GR . . . .
H31C H 0.497126 0.416671 0.465720 0.041 Uiso 1 1 calc GR . . . .
C32 C 0.32648(15) 0.31939(8) 0.48699(9) 0.0245(3) Uani 1 1 d . . . . .
H32A H 0.401007 0.323585 0.530729 0.037 Uiso 1 1 calc GR . . . .
H32B H 0.336520 0.278433 0.455193 0.037 Uiso 1 1 calc GR . . . .
H32C H 0.252998 0.311283 0.504936 0.037 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.53161(7) 0.64454(4) 0.01560(5) 0.06607(18) Uani 1 1 d . . . . .
Cl2 Cl 0.63437(8) 0.51453(4) 0.10206(5) 0.06893(19) Uani 1 1 d . . . . .
C33 C 0.5202(2) 0.58298(14) 0.08701(17) 0.0560(6) Uani 1 1 d . . . . .
H33A H 0.529773 0.609784 0.135078 0.067 Uiso 1 1 calc R . . . .
H33B H 0.436225 0.560399 0.072108 0.067 Uiso 1 1 calc R . . . .


_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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 1.8378(12) . ?
Cu C6 1.8834(12) . ?
Fe C1 1.9073(13) . ?
Fe C2 1.7945(15) . ?
Fe C3 1.8007(15) . ?
Fe C4 1.8003(15) . ?
Fe C5 1.7880(15) . ?
O1 C2 1.1408(19) . ?
O2 C3 1.1454(18) . ?
O3 C4 1.139(2) . ?
O4 C5 1.1401(19) . ?
N1 C1 1.1535(18) . ?
N2 C6 1.3377(15) . ?
N2 C7 1.4806(16) . ?
N2 C9 1.4399(16) . ?
N3 C6 1.3335(15) . ?
N3 C8 1.4791(16) . ?
N3 C21 1.4362(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5334(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.4054(17) . ?
C9 C14 1.4032(18) . ?
C10 C11 1.3933(18) . ?
C10 C15 1.5175(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.3983(18) . ?
C14 C18 1.5184(19) . ?
C15 H15 1.0000 . ?
C15 C16 1.528(2) . ?
C15 C17 1.528(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C18 C19 1.531(2) . ?
C18 C20 1.531(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4008(18) . ?
C21 C26 1.4054(18) . ?
C22 C23 1.3976(18) . ?
C22 C27 1.5178(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.3963(18) . ?
C26 C30 1.519(2) . ?
C27 H27 1.0000 . ?
C27 C28 1.529(2) . ?
C27 C29 1.527(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.535(2) . ?
C30 C32 1.528(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl1 C33 1.766(3) . ?
Cl2 C33 1.759(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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
_geom_angle_publ_flag
N1 Cu C6 173.56(5) . . ?
C2 Fe C1 85.48(6) . . ?
C2 Fe C3 122.06(7) . . ?
C2 Fe C4 119.16(7) . . ?
C3 Fe C1 88.03(6) . . ?
C4 Fe C1 90.68(6) . . ?
C4 Fe C3 118.42(7) . . ?
C5 Fe C1 177.55(6) . . ?
C5 Fe C2 92.12(7) . . ?
C5 Fe C3 92.82(7) . . ?
C5 Fe C4 90.93(7) . . ?
C1 N1 Cu 171.57(12) . . ?
C6 N2 C7 112.74(10) . . ?
C6 N2 C9 122.96(10) . . ?
C9 N2 C7 121.82(10) . . ?
C6 N3 C8 112.70(10) . . ?
C6 N3 C21 125.56(10) . . ?
C21 N3 C8 120.48(10) . . ?
N1 C1 Fe 177.26(13) . . ?
O1 C2 Fe 177.73(15) . . ?
O2 C3 Fe 179.18(13) . . ?
O3 C4 Fe 178.19(14) . . ?
O4 C5 Fe 179.14(16) . . ?
N2 C6 Cu 122.15(9) . . ?
N3 C6 Cu 129.16(9) . . ?
N3 C6 N2 108.64(11) . . ?
N2 C7 H7A 111.4 . . ?
N2 C7 H7B 111.4 . . ?
N2 C7 C8 101.66(10) . . ?
H7A C7 H7B 109.3 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
N3 C8 C7 102.02(10) . . ?
N3 C8 H8A 111.4 . . ?
N3 C8 H8B 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
C10 C9 N2 118.70(11) . . ?
C14 C9 N2 118.80(11) . . ?
C14 C9 C10 122.50(12) . . ?
C9 C10 C15 120.75(12) . . ?
C11 C10 C9 117.59(12) . . ?
C11 C10 C15 121.62(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.97(13) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.51(13) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.80(13) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 C18 122.65(12) . . ?
C13 C14 C9 117.63(12) . . ?
C13 C14 C18 119.72(12) . . ?
C10 C15 H15 107.7 . . ?
C10 C15 C16 113.32(12) . . ?
C10 C15 C17 110.56(13) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 109.62(13) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18 107.8 . . ?
C14 C18 C19 111.11(13) . . ?
C14 C18 C20 110.90(12) . . ?
C19 C18 H18 107.8 . . ?
C19 C18 C20 111.12(14) . . ?
C20 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 118.71(11) . . ?
C22 C21 C26 122.86(12) . . ?
C26 C21 N3 118.36(12) . . ?
C21 C22 C27 122.37(11) . . ?
C23 C22 C21 117.50(12) . . ?
C23 C22 C27 120.11(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.82(13) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.43(13) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.19(13) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C30 121.56(11) . . ?
C25 C26 C21 117.18(13) . . ?
C25 C26 C30 121.18(12) . . ?
C22 C27 H27 107.7 . . ?
C22 C27 C28 110.46(12) . . ?
C22 C27 C29 112.00(12) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.98(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30 107.9 . . ?
C26 C30 C31 109.37(12) . . ?
C26 C30 C32 113.54(12) . . ?
C31 C30 H30 107.9 . . ?
C32 C30 H30 107.9 . . ?
C32 C30 C31 110.05(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl1 C33 H33A 109.2 . . ?
Cl1 C33 H33B 109.2 . . ?
Cl2 C33 Cl1 111.91(14) . . ?
Cl2 C33 H33A 109.2 . . ?
Cl2 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#===END


