# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_mo_5534_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919818'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H19 B2 F30 N2 Na O2, C4 H8 O, C3 H7'
_chemical_formula_sum            'C60 H34 B2 F30 N2 Na O3'
_chemical_formula_weight         1445.50
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   15.0906(12)
_cell_length_b                   16.8592(13)
_cell_length_c                   23.0499(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.144(2)
_cell_angle_gamma                90
_cell_volume                     5789.7(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0564 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.9506. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.118
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         1.510
_diffrn_ambient_temperature      100.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7606
_reflns_number_total             13889
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.692
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0960
_refine_ls_restrained_S_all      1.038
_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)+(0.1880P)²+13.2796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3338
_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, All O(H,H) groups
2. Rigid bond restraints
 O5, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4.a Rotating group:
 O4(H4A,H4B)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Na1 Na 0.5287(4) 0.4664(3) 0.4287(2) 0.1157(18) Uani 1 1 d . . . . .
F1 F 0.49365(19) 0.73806(19) 0.06640(13) 0.0252(7) Uani 1 1 d . . . . .
F2 F 0.6494(2) 0.7686(2) 0.03343(13) 0.0307(8) Uani 1 1 d . . . . .
F3 F 0.8065(2) 0.7340(2) 0.10424(15) 0.0333(8) Uani 1 1 d . . . . .
F4 F 0.80243(18) 0.67333(19) 0.21427(13) 0.0264(7) Uani 1 1 d . . . . .
F5 F 0.64759(18) 0.64182(18) 0.24892(12) 0.0202(6) Uani 1 1 d . . . . .
F6 F 0.40547(18) 0.59656(18) 0.07166(13) 0.0225(7) Uani 1 1 d . . . . .
F7 F 0.2621(2) 0.6357(2) -0.00588(13) 0.0295(8) Uani 1 1 d . . . . .
F8 F 0.1476(2) 0.7514(2) 0.01919(14) 0.0346(8) Uani 1 1 d . . . . .
F9 F 0.18134(19) 0.82590(19) 0.12545(14) 0.0279(7) Uani 1 1 d . . . . .
F10 F 0.31927(18) 0.78624(17) 0.20451(13) 0.0212(6) Uani 1 1 d . . . . .
F11 F 0.4857(2) 0.83243(18) 0.19187(15) 0.0286(7) Uani 1 1 d . . . . .
F12 F 0.5325(3) 0.9236(2) 0.28607(19) 0.0481(11) Uani 1 1 d . . . . .
F13 F 0.5628(2) 0.8580(3) 0.39619(18) 0.0521(12) Uani 1 1 d . . . . .
F14 F 0.5402(2) 0.6987(3) 0.40841(14) 0.0398(9) Uani 1 1 d . . . . .
F15 F 0.4979(2) 0.6064(2) 0.31594(13) 0.0279(7) Uani 1 1 d . . . . .
F16 F 0.39560(19) 0.41683(18) 0.07297(13) 0.0225(7) Uani 1 1 d . . . . .
F17 F 0.2490(2) 0.3875(2) -0.00460(14) 0.0309(8) Uani 1 1 d . . . . .
F18 F 0.1275(2) 0.2761(2) 0.01894(15) 0.0344(8) Uani 1 1 d . . . . .
F19 F 0.15675(19) 0.1991(2) 0.12417(14) 0.0297(8) Uani 1 1 d . . . . .
F20 F 0.29611(19) 0.23234(18) 0.20383(13) 0.0225(7) Uani 1 1 d . . . . .
F21 F 0.4573(2) 0.17446(18) 0.19290(14) 0.0257(7) Uani 1 1 d . . . . .
F22 F 0.4907(2) 0.0825(2) 0.28796(17) 0.0404(9) Uani 1 1 d . . . . .
F23 F 0.5203(2) 0.1490(2) 0.39797(16) 0.0443(10) Uani 1 1 d . . . . .
F24 F 0.5182(2) 0.3093(2) 0.40891(13) 0.0339(8) Uani 1 1 d . . . . .
F25 F 0.4896(2) 0.40179(19) 0.31662(13) 0.0258(7) Uani 1 1 d . . . . .
F26 F 0.63613(18) 0.34982(17) 0.24897(12) 0.0195(6) Uani 1 1 d . . . . .
F27 F 0.78537(18) 0.30310(19) 0.21342(13) 0.0250(7) Uani 1 1 d . . . . .
F28 F 0.7804(2) 0.2368(2) 0.10416(15) 0.0317(8) Uani 1 1 d . . . . .
F29 F 0.6204(2) 0.2179(2) 0.03350(13) 0.0291(8) Uani 1 1 d . . . . .
F30 F 0.47043(19) 0.26802(19) 0.06538(13) 0.0249(7) Uani 1 1 d . . . . .
O1 O 0.6679(7) 0.4850(5) 0.3909(5) 0.128(4) Uani 1 1 d . . . . .
O4 O 0.3922(4) 0.5130(4) 0.3918(3) 0.0655(16) Uani 1 1 d . . . . .
H4A H 0.364331 0.478988 0.366031 0.098 Uiso 1 1 d GR . . . .
H4B H 0.396670 0.556255 0.370855 0.098 Uiso 1 1 d GR . . . .
N1 N 0.4457(2) 0.4380(2) 0.19858(16) 0.0125(8) Uani 1 1 d . . . . .
N2 N 0.4508(2) 0.5709(2) 0.19841(17) 0.0148(8) Uani 1 1 d . . . . .
C1 C 0.4911(3) 0.5026(3) 0.1856(2) 0.0134(9) Uani 1 1 d . . . . .
C2 C 0.5762(3) 0.4992(3) 0.1608(2) 0.0167(10) Uani 1 1 d . . . . .
C3 C 0.6578(3) 0.4953(3) 0.1999(3) 0.0204(11) Uani 1 1 d . . . . .
H3 H 0.657980 0.496000 0.241100 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7388(3) 0.4903(3) 0.1776(3) 0.0285(13) Uani 1 1 d . . . . .
H4 H 0.794005 0.486754 0.203797 0.034 Uiso 1 1 calc R . . . .
C5 C 0.7384(4) 0.4906(3) 0.1178(3) 0.0308(13) Uani 1 1 d . . . . .
H5 H 0.793707 0.488213 0.103096 0.037 Uiso 1 1 calc R . . . .
C6 C 0.6592(4) 0.4944(3) 0.0790(3) 0.0287(13) Uani 1 1 d . . . . .
H6 H 0.659867 0.494004 0.037888 0.034 Uiso 1 1 calc R . . . .
C7 C 0.5772(3) 0.4987(3) 0.1006(2) 0.0191(10) Uani 1 1 d . . . . .
H7 H 0.522352 0.501287 0.073931 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3709(3) 0.4660(3) 0.2215(2) 0.0152(9) Uani 1 1 d . . . . .
C9 C 0.3028(3) 0.4248(3) 0.2438(2) 0.0179(10) Uani 1 1 d . . . . .
H9 H 0.301549 0.368472 0.244581 0.021 Uiso 1 1 calc R . . . .
C10 C 0.2375(3) 0.4694(3) 0.2645(2) 0.0203(11) Uani 1 1 d . . . . .
H10 H 0.189688 0.443408 0.279119 0.024 Uiso 1 1 calc R . . . .
C11 C 0.2411(3) 0.5536(3) 0.2642(2) 0.0199(10) Uani 1 1 d . . . . .
H11 H 0.195410 0.583050 0.278497 0.024 Uiso 1 1 calc R . . . .
C12 C 0.3097(3) 0.5933(3) 0.2435(2) 0.0170(10) Uani 1 1 d . . . . .
H12 H 0.312665 0.649551 0.244077 0.020 Uiso 1 1 calc R . . . .
C13 C 0.3742(3) 0.5483(3) 0.2218(2) 0.0146(9) Uani 1 1 d . . . . .
C14 C 0.5604(3) 0.6816(3) 0.1588(2) 0.0165(10) Uani 1 1 d . . . . .
C15 C 0.6436(3) 0.6714(3) 0.1940(2) 0.0164(10) Uani 1 1 d . . . . .
C16 C 0.7257(3) 0.6876(3) 0.1772(2) 0.0197(10) Uani 1 1 d . . . . .
C17 C 0.7277(3) 0.7185(3) 0.1224(2) 0.0224(11) Uani 1 1 d . . . . .
C18 C 0.6478(3) 0.7347(3) 0.0864(2) 0.0209(11) Uani 1 1 d . . . . .
C19 C 0.5670(3) 0.7166(3) 0.1048(2) 0.0177(10) Uani 1 1 d . . . . .
C20 C 0.4842(3) 0.7146(3) 0.2483(2) 0.0178(10) Uani 1 1 d . . . . .
C21 C 0.5012(3) 0.6858(3) 0.3052(2) 0.0222(11) Uani 1 1 d . . . . .
C22 C 0.5247(3) 0.7324(4) 0.3545(2) 0.0271(13) Uani 1 1 d . . . . .
C23 C 0.5357(4) 0.8119(4) 0.3491(3) 0.0336(15) Uani 1 1 d . . . . .
C24 C 0.5206(4) 0.8451(4) 0.2936(3) 0.0331(14) Uani 1 1 d . . . . .
C25 C 0.4971(3) 0.7965(3) 0.2459(2) 0.0225(11) Uani 1 1 d . . . . .
C26 C 0.3742(3) 0.6910(3) 0.1418(2) 0.0156(10) Uani 1 1 d . . . . .
C27 C 0.3515(3) 0.6538(3) 0.0872(2) 0.0177(10) Uani 1 1 d . . . . .
C28 C 0.2774(3) 0.6735(3) 0.0457(2) 0.0201(10) Uani 1 1 d . . . . .
C29 C 0.2199(3) 0.7310(3) 0.0588(2) 0.0234(11) Uani 1 1 d . . . . .
C30 C 0.2368(3) 0.7683(3) 0.1122(2) 0.0211(11) Uani 1 1 d . . . . .
C31 C 0.3117(3) 0.7473(3) 0.1522(2) 0.0174(10) Uani 1 1 d . . . . .
C32 C 0.4656(3) 0.2932(3) 0.2488(2) 0.0178(10) Uani 1 1 d . . . . .
C33 C 0.4700(3) 0.2113(3) 0.2461(2) 0.0210(11) Uani 1 1 d . . . . .
C34 C 0.4867(4) 0.1620(3) 0.2948(3) 0.0272(12) Uani 1 1 d . . . . .
C35 C 0.5025(3) 0.1942(4) 0.3503(3) 0.0302(13) Uani 1 1 d . . . . .
C36 C 0.5008(3) 0.2759(4) 0.3550(2) 0.0244(12) Uani 1 1 d . . . . .
C37 C 0.4840(3) 0.3232(3) 0.3056(2) 0.0212(11) Uani 1 1 d . . . . .
C38 C 0.5433(3) 0.3178(3) 0.1581(2) 0.0154(9) Uani 1 1 d . . . . .
C39 C 0.6275(3) 0.3205(3) 0.1935(2) 0.0170(10) Uani 1 1 d . . . . .
C40 C 0.7065(3) 0.2949(3) 0.1768(2) 0.0180(10) Uani 1 1 d . . . . .
C41 C 0.7049(3) 0.2621(3) 0.1224(2) 0.0210(11) Uani 1 1 d . . . . .
C42 C 0.6230(3) 0.2533(3) 0.0859(2) 0.0212(11) Uani 1 1 d . . . . .
C43 C 0.5457(3) 0.2813(3) 0.1043(2) 0.0178(10) Uani 1 1 d . . . . .
C44 C 0.3583(3) 0.3237(3) 0.1420(2) 0.0149(9) Uani 1 1 d . . . . .
C45 C 0.2920(3) 0.2706(3) 0.1521(2) 0.0179(10) Uani 1 1 d . . . . .
C46 C 0.2158(3) 0.2537(3) 0.1116(2) 0.0221(11) Uani 1 1 d . . . . .
C47 C 0.2007(3) 0.2921(3) 0.0583(2) 0.0234(11) Uani 1 1 d . . . . .
C48 C 0.2626(3) 0.3479(3) 0.0468(2) 0.0207(11) Uani 1 1 d . . . . .
C49 C 0.3376(3) 0.3625(3) 0.0885(2) 0.0176(10) Uani 1 1 d . . . . .
C50 C 0.7234(11) 0.4188(7) 0.3839(6) 0.123(6) Uani 1 1 d . . . . .
H50A H 0.689176 0.379903 0.356991 0.147 Uiso 1 1 calc R . . . .
H50B H 0.741525 0.392610 0.422433 0.147 Uiso 1 1 calc R . . . .
C51 C 0.7164(16) 0.5551(8) 0.3832(8) 0.173(10) Uani 1 1 d . . . . .
H51A H 0.731371 0.582569 0.421403 0.207 Uiso 1 1 calc R . . . .
H51B H 0.678009 0.590950 0.355893 0.207 Uiso 1 1 calc R . . . .
C52 C 0.8055(13) 0.5375(9) 0.3580(9) 0.150(8) Uani 1 1 d . . . . .
H52A H 0.802380 0.558372 0.317554 0.180 Uiso 1 1 calc R . . . .
H52B H 0.858373 0.560463 0.383325 0.180 Uiso 1 1 calc R . . . .
C53 C 0.8084(11) 0.4445(7) 0.3589(9) 0.147(7) Uani 1 1 d . . . . .
H53A H 0.807220 0.423218 0.318725 0.177 Uiso 1 1 calc R . . . .
H53B H 0.863367 0.425309 0.384229 0.177 Uiso 1 1 calc R . . . .
B1 B 0.4538(3) 0.3442(3) 0.1863(2) 0.0160(11) Uani 1 1 d . . . . .
B2 B 0.4675(3) 0.6638(3) 0.1861(2) 0.0162(11) Uani 1 1 d . . . . .
O5 O 0.2266(7) 0.4940(6) 0.4364(5) 0.123(3) Uani 1 1 d . U . . .
C54 C 0.1820(13) 0.5637(10) 0.4393(9) 0.164(6) Uani 1 1 d . U . . .
H54A H 0.205919 0.589273 0.477204 0.197 Uiso 1 1 calc R . . . .
H54B H 0.197237 0.598698 0.407771 0.197 Uiso 1 1 calc R . . . .
C55 C 0.0943(13) 0.5616(10) 0.4346(10) 0.178(7) Uani 1 1 d . U . . .
H55A H 0.065232 0.593102 0.400580 0.214 Uiso 1 1 calc R . . . .
H55B H 0.074073 0.581467 0.470777 0.214 Uiso 1 1 calc R . . . .
C56 C 0.0766(11) 0.4822(11) 0.4266(12) 0.191(8) Uani 1 1 d . U . . .
H56A H 0.045089 0.462981 0.458434 0.229 Uiso 1 1 calc R . . . .
H56B H 0.035839 0.474589 0.388868 0.229 Uiso 1 1 calc R . . . .
C57 C 0.1510(10) 0.4381(7) 0.4261(8) 0.128(5) Uani 1 1 d . U . . .
H57A H 0.148925 0.411165 0.387798 0.153 Uiso 1 1 calc R . . . .
H57B H 0.156668 0.397461 0.457510 0.153 Uiso 1 1 calc R . . . .
C58 C 0.0457(4) 0.5147(4) 0.0130(3) 0.0415(16) Uani 1 1 d . . . . .
H58A H 0.044025 0.573398 0.013938 0.050 Uiso 1 1 calc R . . . .
H58B H 0.088370 0.499233 -0.013528 0.050 Uiso 1 1 calc R . . . .
C59 C 0.0820(5) 0.4852(4) 0.0742(3) 0.0442(17) Uani 1 1 d . . . . .
H59A H 0.037196 0.497303 0.099999 0.053 Uiso 1 1 calc R . . . .
H59B H 0.087521 0.426752 0.072571 0.053 Uiso 1 1 calc R . . . .
C60 C 0.1695(5) 0.5177(4) 0.1020(3) 0.0467(17) Uani 1 1 d . . . . .
H60A H 0.214216 0.508956 0.076159 0.070 Uiso 1 1 calc GR . . . .
H60B H 0.188847 0.491083 0.139705 0.070 Uiso 1 1 calc GR . . . .
H60C H 0.163515 0.574770 0.108688 0.070 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
Na1 Na1 3.708(10) 3_666 ?
Na1 F24 2.689(7) . ?
Na1 F25 2.779(5) . ?
Na1 O1 2.419(14) . ?
Na1 O4 2.242(8) . ?
F1 C19 1.352(5) . ?
F2 C18 1.352(6) . ?
F3 C17 1.347(5) . ?
F4 C16 1.347(5) . ?
F5 C15 1.353(5) . ?
F6 C27 1.348(5) . ?
F7 C28 1.336(6) . ?
F8 C29 1.352(6) . ?
F9 C30 1.348(6) . ?
F10 C31 1.362(5) . ?
F11 C25 1.372(6) . ?
F12 C24 1.350(7) . ?
F13 C23 1.345(6) . ?
F14 C22 1.353(7) . ?
F15 C21 1.362(6) . ?
F16 C49 1.354(5) . ?
F17 C48 1.347(6) . ?
F18 C47 1.341(6) . ?
F19 C46 1.345(6) . ?
F20 C45 1.348(6) . ?
F21 C33 1.360(6) . ?
F22 C34 1.353(7) . ?
F23 C35 1.330(6) . ?
F24 C36 1.352(6) . ?
F25 C37 1.348(6) . ?
F26 C39 1.358(5) . ?
F27 C40 1.352(5) . ?
F28 C41 1.346(5) . ?
F29 C42 1.343(6) . ?
F30 C43 1.349(5) . ?
O1 C50 1.420(14) . ?
O1 C51 1.416(18) . ?
N1 C1 1.345(6) . ?
N1 C8 1.403(6) . ?
N1 B1 1.614(7) . ?
N2 C1 1.358(6) . ?
N2 C13 1.404(6) . ?
N2 B2 1.619(7) . ?
C1 C2 1.485(6) . ?
C2 C3 1.407(7) . ?
C2 C7 1.391(7) . ?
C3 C4 1.401(7) . ?
C4 C5 1.378(9) . ?
C5 C6 1.375(9) . ?
C6 C7 1.407(7) . ?
C8 C9 1.404(6) . ?
C8 C13 1.387(7) . ?
C9 C10 1.383(7) . ?
C10 C11 1.420(8) . ?
C11 C12 1.380(7) . ?
C12 C13 1.389(6) . ?
C14 C15 1.393(7) . ?
C14 C19 1.397(7) . ?
C14 B2 1.652(7) . ?
C15 C16 1.384(7) . ?
C16 C17 1.371(7) . ?
C17 C18 1.378(7) . ?
C18 C19 1.386(7) . ?
C20 C21 1.384(7) . ?
C20 C25 1.397(7) . ?
C20 B2 1.654(7) . ?
C21 C22 1.382(7) . ?
C22 C23 1.358(9) . ?
C23 C24 1.382(9) . ?
C24 C25 1.370(8) . ?
C26 C27 1.400(7) . ?
C26 C31 1.385(7) . ?
C26 B2 1.666(7) . ?
C27 C28 1.392(7) . ?
C28 C29 1.367(7) . ?
C29 C30 1.368(8) . ?
C30 C31 1.387(7) . ?
C32 C33 1.384(7) . ?
C32 C37 1.390(7) . ?
C32 B1 1.663(7) . ?
C33 C34 1.389(8) . ?
C34 C35 1.374(9) . ?
C35 C36 1.381(9) . ?
C36 C37 1.380(7) . ?
C38 C39 1.396(7) . ?
C38 C43 1.391(7) . ?
C38 B1 1.650(7) . ?
C39 C40 1.378(6) . ?
C40 C41 1.367(7) . ?
C41 C42 1.388(7) . ?
C42 C43 1.385(7) . ?
C44 C45 1.389(7) . ?
C44 C49 1.387(7) . ?
C44 B1 1.664(7) . ?
C45 C46 1.391(7) . ?
C46 C47 1.374(8) . ?
C47 C48 1.382(7) . ?
C48 C49 1.386(7) . ?
C50 C53 1.55(2) . ?
C51 C52 1.58(3) . ?
C52 C53 1.57(2) . ?
O5 C54 1.362(18) . ?
O5 C57 1.470(16) . ?
C54 C55 1.31(2) . ?
C55 C56 1.37(2) . ?
C56 C57 1.348(19) . ?
C58 C58 1.499(13) 3_565 ?
C58 C59 1.515(10) . ?
C59 C60 1.479(10) . ?

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
F24 Na1 Na1 115.8(3) . 3_666 ?
F24 Na1 F25 57.18(14) . . ?
F25 Na1 Na1 154.0(3) . 3_666 ?
O1 Na1 Na1 128.2(4) . 3_666 ?
O1 Na1 F24 95.6(3) . . ?
O1 Na1 F25 77.5(3) . . ?
O4 Na1 Na1 84.2(3) . 3_666 ?
O4 Na1 F24 104.8(3) . . ?
O4 Na1 F25 74.8(2) . . ?
O4 Na1 O1 128.0(4) . . ?
C36 F24 Na1 124.3(3) . . ?
C37 F25 Na1 123.9(3) . . ?
C50 O1 Na1 120.1(10) . . ?
C51 O1 Na1 130.5(12) . . ?
C51 O1 C50 108.4(15) . . ?
C1 N1 C8 106.3(4) . . ?
C1 N1 B1 134.3(4) . . ?
C8 N1 B1 118.9(4) . . ?
C1 N2 C13 106.1(4) . . ?
C1 N2 B2 134.1(4) . . ?
C13 N2 B2 119.4(4) . . ?
N1 C1 N2 112.1(4) . . ?
N1 C1 C2 123.8(4) . . ?
N2 C1 C2 124.1(4) . . ?
C3 C2 C1 118.6(4) . . ?
C7 C2 C1 122.0(4) . . ?
C7 C2 C3 119.4(4) . . ?
C4 C3 C2 119.7(5) . . ?
C5 C4 C3 120.1(5) . . ?
C6 C5 C4 121.0(5) . . ?
C5 C6 C7 119.7(6) . . ?
C2 C7 C6 120.2(5) . . ?
N1 C8 C9 130.6(5) . . ?
C13 C8 N1 107.9(4) . . ?
C13 C8 C9 121.4(4) . . ?
C10 C9 C8 117.4(5) . . ?
C9 C10 C11 120.8(4) . . ?
C12 C11 C10 121.2(4) . . ?
C11 C12 C13 117.9(5) . . ?
C8 C13 N2 107.5(4) . . ?
C8 C13 C12 121.4(4) . . ?
C12 C13 N2 131.1(4) . . ?
C15 C14 C19 112.7(4) . . ?
C15 C14 B2 119.8(4) . . ?
C19 C14 B2 127.0(4) . . ?
F5 C15 C14 119.5(4) . . ?
F5 C15 C16 115.2(4) . . ?
C16 C15 C14 125.3(5) . . ?
F4 C16 C15 120.3(4) . . ?
F4 C16 C17 120.7(4) . . ?
C17 C16 C15 119.0(4) . . ?
F3 C17 C16 120.6(4) . . ?
F3 C17 C18 120.4(5) . . ?
C16 C17 C18 119.0(4) . . ?
F2 C18 C17 119.1(4) . . ?
F2 C18 C19 120.8(5) . . ?
C17 C18 C19 120.1(5) . . ?
F1 C19 C14 121.9(4) . . ?
F1 C19 C18 114.2(4) . . ?
C18 C19 C14 123.8(5) . . ?
C21 C20 C25 112.2(5) . . ?
C21 C20 B2 128.3(5) . . ?
C25 C20 B2 118.7(4) . . ?
F15 C21 C20 120.7(5) . . ?
F15 C21 C22 114.9(5) . . ?
C22 C21 C20 124.3(5) . . ?
F14 C22 C21 120.0(6) . . ?
F14 C22 C23 119.6(5) . . ?
C23 C22 C21 120.4(5) . . ?
F13 C23 C22 121.5(6) . . ?
F13 C23 C24 119.8(6) . . ?
C22 C23 C24 118.6(5) . . ?
F12 C24 C23 120.6(5) . . ?
F12 C24 C25 120.4(6) . . ?
C25 C24 C23 118.9(6) . . ?
F11 C25 C20 118.3(4) . . ?
C24 C25 F11 116.3(5) . . ?
C24 C25 C20 125.4(5) . . ?
C27 C26 B2 119.3(4) . . ?
C31 C26 C27 112.7(4) . . ?
C31 C26 B2 128.0(4) . . ?
F6 C27 C26 119.3(4) . . ?
F6 C27 C28 116.2(4) . . ?
C28 C27 C26 124.5(4) . . ?
F7 C28 C27 120.3(4) . . ?
F7 C28 C29 120.6(4) . . ?
C29 C28 C27 119.1(5) . . ?
F8 C29 C28 120.3(5) . . ?
F8 C29 C30 120.3(5) . . ?
C28 C29 C30 119.4(5) . . ?
F9 C30 C29 120.1(5) . . ?
F9 C30 C31 120.2(5) . . ?
C29 C30 C31 119.7(5) . . ?
F10 C31 C26 121.3(4) . . ?
F10 C31 C30 114.3(4) . . ?
C26 C31 C30 124.5(5) . . ?
C33 C32 C37 113.7(5) . . ?
C33 C32 B1 118.4(4) . . ?
C37 C32 B1 127.3(5) . . ?
F21 C33 C32 119.7(5) . . ?
F21 C33 C34 115.9(5) . . ?
C32 C33 C34 124.3(5) . . ?
F22 C34 C33 120.3(5) . . ?
F22 C34 C35 119.8(5) . . ?
C35 C34 C33 119.9(5) . . ?
F23 C35 C34 121.6(6) . . ?
F23 C35 C36 120.7(6) . . ?
C34 C35 C36 117.6(5) . . ?
F24 C36 C35 118.9(5) . . ?
F24 C36 C37 120.0(5) . . ?
C37 C36 C35 121.0(5) . . ?
F25 C37 C32 122.1(5) . . ?
F25 C37 C36 114.6(5) . . ?
C36 C37 C32 123.3(5) . . ?
C39 C38 B1 119.2(4) . . ?
C43 C38 C39 112.6(4) . . ?
C43 C38 B1 127.5(4) . . ?
F26 C39 C38 120.2(4) . . ?
F26 C39 C40 114.7(4) . . ?
C40 C39 C38 125.1(5) . . ?
F27 C40 C39 120.6(4) . . ?
F27 C40 C41 120.0(4) . . ?
C41 C40 C39 119.4(4) . . ?
F28 C41 C40 121.5(4) . . ?
F28 C41 C42 119.6(5) . . ?
C40 C41 C42 118.9(4) . . ?
F29 C42 C41 119.2(4) . . ?
F29 C42 C43 121.4(4) . . ?
C43 C42 C41 119.4(5) . . ?
F30 C43 C38 121.9(4) . . ?
F30 C43 C42 113.7(4) . . ?
C42 C43 C38 124.4(5) . . ?
C45 C44 B1 127.4(4) . . ?
C49 C44 C45 112.7(4) . . ?
C49 C44 B1 119.8(4) . . ?
F20 C45 C44 121.6(4) . . ?
F20 C45 C46 114.4(4) . . ?
C44 C45 C46 124.0(5) . . ?
F19 C46 C45 120.0(5) . . ?
F19 C46 C47 119.6(5) . . ?
C47 C46 C45 120.4(5) . . ?
F18 C47 C46 120.8(5) . . ?
F18 C47 C48 121.1(5) . . ?
C46 C47 C48 118.2(5) . . ?
F17 C48 C47 119.6(4) . . ?
F17 C48 C49 121.0(4) . . ?
C47 C48 C49 119.3(5) . . ?
F16 C49 C44 119.4(4) . . ?
F16 C49 C48 115.3(4) . . ?
C48 C49 C44 125.2(4) . . ?
O1 C50 C53 111.1(12) . . ?
O1 C51 C52 112.2(14) . . ?
C53 C52 C51 101.9(14) . . ?
C50 C53 C52 105.2(13) . . ?
N1 B1 C32 110.8(4) . . ?
N1 B1 C38 115.0(4) . . ?
N1 B1 C44 103.3(4) . . ?
C32 B1 C44 112.7(4) . . ?
C38 B1 C32 102.7(4) . . ?
C38 B1 C44 112.7(4) . . ?
N2 B2 C14 114.0(4) . . ?
N2 B2 C20 110.8(4) . . ?
N2 B2 C26 103.5(4) . . ?
C14 B2 C20 102.4(4) . . ?
C14 B2 C26 113.7(4) . . ?
C20 B2 C26 112.7(4) . . ?
C54 O5 C57 100.6(11) . . ?
C55 C54 O5 118.2(15) . . ?
C54 C55 C56 102.1(15) . . ?
C57 C56 C55 113.2(15) . . ?
C56 C57 O5 105.8(12) . . ?
C58 C58 C59 115.9(8) 3_565 . ?
C60 C59 C58 116.6(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT097_mo_5534_0m_a        
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       3.69 eA-3  
RESPONSE: There are multiple disordered THF molecules near the Na cation,
however, not all of the THFs could be modelled. Connectivity is unambiguous, however.
;
_vrf_PLAT220_mo_5534_0m_a        
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: These carbons are part of highly disorderd THF molecules.
;
_vrf_PLAT234_mo_5534_0m_a        
;
PROBLEM: Large Hirshfeld Difference C50      --C53      .       0.27 Ang.  
RESPONSE: These carbons are part of highly disorderd THF molecules.
;
_vrf_PLAT360_mo_5534_0m_a        
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C54      - C55      .       1.31 Ang.  
RESPONSE: These carbons are part of highly disorderd THF molecules.
;
_vrf_PLAT420_mo_5534_0m_a        
;
PROBLEM: D-H Without Acceptor       O4       --H4A      .     Please Check 
RESPONSE: This hydrogen is on a water bound to the Na cation, and there is likely
not enough space around the cation to accommodate an H bond acceptor.
;
_vrf_PLAT971_mo_5534_0m_a        
;
PROBLEM: Check Calcd Resid. Dens.  2.60A   From Na1             3.40 eA-3  
RESPONSE: There are multiple disordered THF molecules near the Na cation,
however, not all of the THFs could be modelled. Connectivity is unambiguous, however.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5922_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919820'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H40 B2 F30 N3 Na O5, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C62.50 H41 B2 Cl F30 N3 Na O5'
_chemical_formula_weight         1564.04
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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                   13.3526(11)
_cell_length_b                   30.789(2)
_cell_length_c                   16.1477(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.240(2)
_cell_angle_gamma                90
_cell_volume                     6627.8(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0445 before and 0.0389 after correction. The Ratio of minimum to maximum transmission is 0.9379. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3140
_exptl_crystal_size_max          0.385
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.957
_diffrn_reflns_theta_min         1.426
_diffrn_ambient_temperature      100.08
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12493
_reflns_number_total             15883
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         15883
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0857P)²+19.8698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2276
_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
 O3-C52
 1.22 with sigma of 0.02
 C52-C53
 1.49 with sigma of 0.02
 C52-C54
 1.49 with sigma of 0.02
 C53-C54
 2.55 with sigma of 0.04
3. Rigid bond restraints
 C54, C52, C53, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, C63, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim C52 \\sim C53 \\sim C54: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Cl2 \\sim C63 \\sim Cl1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
5. Others
 Fixed Sof: Cl1(0.5) Cl2(0.5) C63(0.5) H63A(0.5) H63B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C58(H58A,H58B), C57(H57A,H57B), C56(H56A,H56B), C62(H62A,
 H62B), C61(H61A,H61B), C60(H60A,H60B), C59(H59A,H59B), C63(H63A,H63B)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C9(H9), C8(H8), C1(H1), C2(H2)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Na1 Na 0.15925(13) 0.09181(5) 0.42573(12) 0.0415(4) Uani 1 1 d . . . . .
F30 F 0.47472(15) 0.31678(6) 0.28272(12) 0.0246(4) Uani 1 1 d . . . . .
F27 F 0.68753(15) 0.16807(6) 0.32773(12) 0.0259(4) Uani 1 1 d . . . . .
F26 F 0.63497(15) 0.21211(6) 0.45977(11) 0.0229(4) Uani 1 1 d . . . . .
F21 F 0.42693(15) 0.20212(6) 0.45371(12) 0.0249(4) Uani 1 1 d . . . . .
F25 F 0.48012(16) 0.32603(7) 0.62349(13) 0.0274(4) Uani 1 1 d . . . . .
F20 F 0.63857(15) 0.26724(7) 0.63331(13) 0.0291(5) Uani 1 1 d . . . . .
F1 F 0.32179(16) 0.46867(7) 0.53215(13) 0.0291(5) Uani 1 1 d . . . . .
F11 F 0.04320(15) 0.44136(7) 0.39254(13) 0.0288(4) Uani 1 1 d . . . . .
F15 F 0.27875(15) 0.38238(6) 0.59132(12) 0.0267(4) Uani 1 1 d . . . . .
F29 F 0.52161(17) 0.27042(8) 0.15296(12) 0.0313(5) Uani 1 1 d . . . . .
F28 F 0.63062(16) 0.19642(7) 0.17131(12) 0.0299(5) Uani 1 1 d . . . . .
F16 F 0.67646(15) 0.33962(7) 0.37722(13) 0.0284(4) Uani 1 1 d . . . . .
F22 F 0.31118(18) 0.16888(7) 0.56413(15) 0.0364(5) Uani 1 1 d . . . . .
F24 F 0.36065(17) 0.29212(8) 0.73334(13) 0.0344(5) Uani 1 1 d . . . . .
F5 F 0.19081(18) 0.46486(7) 0.25263(14) 0.0353(5) Uani 1 1 d . . . . .
F10 F 0.05319(15) 0.35207(7) 0.38018(14) 0.0313(5) Uani 1 1 d . . . . .
F23 F 0.27419(17) 0.21316(8) 0.70566(14) 0.0378(5) Uani 1 1 d . . . . .
F6 F 0.34182(18) 0.40432(8) 0.25571(14) 0.0365(5) Uani 1 1 d . . . . .
F19 F 0.82543(17) 0.28515(9) 0.67748(14) 0.0386(6) Uani 1 1 d . . . . .
F14 F 0.1547(2) 0.39920(8) 0.70938(14) 0.0422(6) Uani 1 1 d . . . . .
F17 F 0.86150(17) 0.36062(9) 0.42764(17) 0.0437(6) Uani 1 1 d . . . . .
F4 F 0.2065(2) 0.54904(8) 0.24559(17) 0.0482(7) Uani 1 1 d . . . . .
F18 F 0.94057(17) 0.33343(9) 0.57872(18) 0.0462(6) Uani 1 1 d . . . . .
F2 F 0.3286(2) 0.55400(7) 0.52398(18) 0.0454(6) Uani 1 1 d . . . . .
F12 F -0.08061(18) 0.45750(9) 0.51246(17) 0.0444(6) Uani 1 1 d . . . . .
O1 O 0.1218(2) 0.16384(8) 0.39521(19) 0.0334(6) Uani 1 1 d . . . . .
F13 F -0.0269(2) 0.43594(10) 0.67259(17) 0.0543(8) Uani 1 1 d . . . . .
F3 F 0.2719(2) 0.59640(7) 0.3810(2) 0.0563(8) Uani 1 1 d . . . . .
F9 F -0.0082(2) 0.31527(10) 0.23978(19) 0.0591(8) Uani 1 1 d . . . . .
N1 N 0.34644(19) 0.38506(8) 0.43091(17) 0.0182(5) Uani 1 1 d . . . . .
N2 N 0.46708(19) 0.33617(8) 0.44959(17) 0.0186(5) Uani 1 1 d . . . . .
F7 F 0.2798(3) 0.36521(10) 0.11437(17) 0.0621(9) Uani 1 1 d . . . . .
O2 O 0.3304(2) 0.09596(10) 0.42051(19) 0.0395(7) Uani 1 1 d . . . . .
F8 F 0.0998(3) 0.32266(10) 0.10321(18) 0.0693(10) Uani 1 1 d . . . . .
N3 N -0.0135(2) 0.20459(9) 0.4212(2) 0.0259(6) Uani 1 1 d . . . . .
C3 C 0.3675(2) 0.34225(10) 0.43480(18) 0.0164(6) Uani 1 1 d . . . . .
C37 C 0.4617(2) 0.26584(10) 0.53281(19) 0.0180(6) Uani 1 1 d . . . . .
C44 C 0.6037(2) 0.22771(10) 0.38468(19) 0.0186(6) Uani 1 1 d . . . . .
C46 C 0.6037(2) 0.21820(11) 0.2384(2) 0.0219(6) Uani 1 1 d . . . . .
C4 C 0.2917(2) 0.30664(10) 0.42604(19) 0.0160(6) Uani 1 1 d . . . . .
C42 C 0.4151(2) 0.22599(10) 0.5224(2) 0.0195(6) Uani 1 1 d . . . . .
C13 C 0.1660(2) 0.40902(10) 0.4843(2) 0.0196(6) Uani 1 1 d . . . . .
C43 C 0.5470(2) 0.26563(10) 0.3795(2) 0.0180(6) Uani 1 1 d . . . . .
C48 C 0.5231(2) 0.27900(10) 0.2990(2) 0.0192(6) Uani 1 1 d . . . . .
C6 C 0.1579(2) 0.26524(10) 0.4832(2) 0.0186(6) Uani 1 1 d . . . . .
H6 H 0.1145 0.2603 0.5268 0.022 Uiso 1 1 calc R . . . .
C5 C 0.2274(2) 0.29867(10) 0.48988(19) 0.0178(6) Uani 1 1 d . . . . .
H5 H 0.2315 0.3163 0.5382 0.021 Uiso 1 1 calc R . . . .
C7 C 0.1510(2) 0.23897(10) 0.4133(2) 0.0189(6) Uani 1 1 d . . . . .
C45 C 0.6323(2) 0.20417(10) 0.3171(2) 0.0198(6) Uani 1 1 d . . . . .
C38 C 0.4398(2) 0.28678(11) 0.6063(2) 0.0208(6) Uani 1 1 d . . . . .
C14 C 0.1895(3) 0.39973(10) 0.5667(2) 0.0226(7) Uani 1 1 d . . . . .
C47 C 0.5488(2) 0.25573(11) 0.2293(2) 0.0217(6) Uani 1 1 d . . . . .
C9 C 0.2831(2) 0.28077(10) 0.3552(2) 0.0191(6) Uani 1 1 d . . . . .
H9 H 0.3248 0.2863 0.3106 0.023 Uiso 1 1 calc R . . . .
C10 C 0.0842(3) 0.19955(11) 0.4084(2) 0.0229(7) Uani 1 1 d . . . . .
C20 C 0.2931(2) 0.48670(11) 0.4588(2) 0.0245(7) Uani 1 1 d . . . . .
C35 C 0.6884(2) 0.29098(11) 0.5789(2) 0.0230(7) Uani 1 1 d . . . . .
C8 C 0.2142(2) 0.24683(10) 0.3491(2) 0.0204(6) Uani 1 1 d . . . . .
H8 H 0.2103 0.2290 0.3010 0.024 Uiso 1 1 calc R . . . .
C41 C 0.3533(3) 0.20799(11) 0.5791(2) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.4362(2) 0.40655(11) 0.4427(2) 0.0233(7) Uani 1 1 d . . . . .
H1 H 0.4449 0.4372 0.4425 0.028 Uiso 1 1 calc R . . . .
C31 C 0.7084(3) 0.32642(11) 0.4540(2) 0.0236(7) Uani 1 1 d . . . . .
C36 C 0.6431(2) 0.30395(10) 0.5033(2) 0.0206(6) Uani 1 1 d . . . . .
C40 C 0.3335(3) 0.23040(12) 0.6501(2) 0.0269(7) Uani 1 1 d . . . . .
C39 C 0.3778(3) 0.26988(12) 0.6637(2) 0.0247(7) Uani 1 1 d . . . . .
C2 C 0.5094(2) 0.37705(11) 0.4547(2) 0.0234(7) Uani 1 1 d . . . . .
H2 H 0.5787 0.3832 0.4650 0.028 Uiso 1 1 calc R . . . .
C18 C 0.0726(3) 0.42884(11) 0.4702(2) 0.0242(7) Uani 1 1 d . . . . .
C15 C 0.1260(3) 0.40847(12) 0.6302(2) 0.0297(8) Uani 1 1 d . . . . .
C26 C 0.1108(3) 0.35813(11) 0.3161(2) 0.0273(7) Uani 1 1 d . . . . .
O3 O 0.1725(4) 0.01660(12) 0.4642(3) 0.0705(11) Uani 1 1 d D U . . .
C25 C 0.1986(3) 0.38230(10) 0.3244(2) 0.0219(6) Uani 1 1 d . . . . .
C34 C 0.7868(3) 0.30006(12) 0.6037(2) 0.0283(8) Uani 1 1 d . . . . .
C24 C 0.2302(3) 0.48417(11) 0.3221(2) 0.0269(7) Uani 1 1 d . . . . .
O5 O 0.0605(4) 0.06831(13) 0.3120(3) 0.0740(13) Uani 1 1 d . . . . .
C19 C 0.2600(2) 0.46064(10) 0.3923(2) 0.0223(6) Uani 1 1 d . . . . .
C30 C 0.2540(3) 0.38253(12) 0.2542(2) 0.0288(7) Uani 1 1 d . . . . .
C32 C 0.8059(3) 0.33738(12) 0.4780(3) 0.0299(8) Uani 1 1 d . . . . .
C33 C 0.8451(3) 0.32405(13) 0.5543(3) 0.0319(8) Uani 1 1 d . . . . .
C11 C -0.0653(3) 0.24593(12) 0.4242(3) 0.0313(8) Uani 1 1 d . . . . .
H11A H -0.0881 0.2506 0.4801 0.047 Uiso 1 1 calc GR . . . .
H11B H -0.1233 0.2457 0.3842 0.047 Uiso 1 1 calc GR . . . .
H11C H -0.0195 0.2694 0.4103 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.2698(3) 0.55277(11) 0.3844(3) 0.0389(10) Uani 1 1 d . . . . .
C21 C 0.2985(3) 0.53158(12) 0.4560(3) 0.0327(9) Uani 1 1 d . . . . .
C17 C 0.0080(3) 0.43804(12) 0.5316(3) 0.0318(8) Uani 1 1 d . . . . .
C23 C 0.2364(3) 0.52904(12) 0.3166(3) 0.0345(9) Uani 1 1 d . . . . .
C16 C 0.0352(3) 0.42750(13) 0.6121(3) 0.0353(9) Uani 1 1 d . . . . .
C49 C 0.3957(3) 0.11215(13) 0.3811(3) 0.0342(8) Uani 1 1 d . . . . .
C27 C 0.0784(3) 0.33786(13) 0.2434(3) 0.0389(10) Uani 1 1 d . . . . .
B2 B 0.5280(3) 0.29201(11) 0.4663(2) 0.0167(6) Uani 1 1 d . . . . .
C29 C 0.2233(4) 0.36243(14) 0.1810(3) 0.0413(10) Uani 1 1 d . . . . .
C12 C -0.0776(3) 0.16632(13) 0.4265(3) 0.0349(9) Uani 1 1 d . . . . .
H12A H -0.1164 0.1623 0.3737 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.1236 0.1704 0.4710 0.052 Uiso 1 1 calc GR . . . .
H12C H -0.0359 0.1406 0.4383 0.052 Uiso 1 1 calc GR . . . .
C50 C 0.3710(4) 0.14142(13) 0.3099(3) 0.0411(10) Uani 1 1 d . . . . .
H50A H 0.3877 0.1271 0.2583 0.062 Uiso 1 1 calc GR . . . .
H50B H 0.4097 0.1683 0.3168 0.062 Uiso 1 1 calc GR . . . .
H50C H 0.2991 0.1482 0.3076 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.2420(3) 0.40778(11) 0.4077(2) 0.0174(6) Uani 1 1 d . . . . .
C28 C 0.1336(4) 0.34063(15) 0.1748(3) 0.0461(11) Uani 1 1 d . . . . .
C51 C 0.5040(4) 0.10276(17) 0.4024(4) 0.0524(12) Uani 1 1 d . . . . .
H51A H 0.5367 0.1289 0.4257 0.079 Uiso 1 1 calc GR . . . .
H51B H 0.5367 0.0940 0.3523 0.079 Uiso 1 1 calc GR . . . .
H51C H 0.5095 0.0792 0.4433 0.079 Uiso 1 1 calc GR . . . .
O4 O 0.0829(6) 0.09872(16) 0.5501(4) 0.129(3) Uani 1 1 d . . . . .
C55 C 0.0256(6) 0.0972(2) 0.2465(4) 0.0710(18) Uani 1 1 d . . . . .
H55A H -0.0173 0.1202 0.2686 0.085 Uiso 1 1 calc R . . . .
H55B H 0.0831 0.1112 0.2209 0.085 Uiso 1 1 calc R . . . .
C58 C 0.0286(6) 0.0255(2) 0.2932(4) 0.0696(17) Uani 1 1 d . . . . .
H58A H -0.0218 0.0161 0.3321 0.084 Uiso 1 1 calc R . . . .
H58B H 0.0863 0.0053 0.2983 0.084 Uiso 1 1 calc R . . . .
C57 C -0.0159(7) 0.0254(3) 0.2069(5) 0.097(3) Uani 1 1 d . . . . .
H57A H 0.0300 0.0116 0.1686 0.116 Uiso 1 1 calc R . . . .
H57B H -0.0808 0.0098 0.2033 0.116 Uiso 1 1 calc R . . . .
C56 C -0.0297(7) 0.0719(2) 0.1875(5) 0.094(3) Uani 1 1 d . . . . .
H56A H -0.0069 0.0780 0.1314 0.113 Uiso 1 1 calc R . . . .
H56B H -0.1018 0.0794 0.1880 0.113 Uiso 1 1 calc R . . . .
C62 C 0.0812(7) 0.1365(3) 0.5991(5) 0.095(2) Uani 1 1 d . . . . .
H62A H 0.0119 0.1466 0.6067 0.114 Uiso 1 1 calc R . . . .
H62B H 0.1205 0.1604 0.5757 0.114 Uiso 1 1 calc R . . . .
C61 C 0.1290(7) 0.1197(3) 0.6759(6) 0.102(3) Uani 1 1 d . . . . .
H61A H 0.2023 0.1171 0.6710 0.123 Uiso 1 1 calc R . . . .
H61B H 0.1166 0.1394 0.7227 0.123 Uiso 1 1 calc R . . . .
C54 C 0.1970(10) -0.0492(2) 0.5358(6) 0.135(4) Uani 1 1 d D U . . .
H54A H 0.1903 -0.0376 0.5917 0.203 Uiso 1 1 calc GR . . . .
H54B H 0.2496 -0.0715 0.5374 0.203 Uiso 1 1 calc GR . . . .
H54C H 0.1332 -0.0622 0.5155 0.203 Uiso 1 1 calc GR . . . .
C52 C 0.2240(8) -0.0137(2) 0.4795(6) 0.114(3) Uani 1 1 d D U . . .
Cl1 Cl 0.0907(11) 0.5694(4) 0.8723(6) 0.246(5) Uani 0.5 1 d . U P . .
C53 C 0.3268(9) -0.0161(4) 0.4531(7) 0.140(4) Uani 1 1 d D U . . .
H53A H 0.3363 0.0056 0.4099 0.210 Uiso 1 1 calc GR . . . .
H53B H 0.3392 -0.0452 0.4309 0.210 Uiso 1 1 calc GR . . . .
H53C H 0.3739 -0.0105 0.5006 0.210 Uiso 1 1 calc GR . . . .
C60 C 0.0870(8) 0.0791(4) 0.6889(8) 0.152(5) Uani 1 1 d . . . . .
H60A H 0.0369 0.0804 0.7317 0.182 Uiso 1 1 calc R . . . .
H60B H 0.1391 0.0575 0.7057 0.182 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1461(10) 0.5131(4) 0.7532(10) 0.341(10) Uani 0.5 1 d . U P . .
C59 C 0.0332(12) 0.0673(4) 0.5967(7) 0.152(5) Uani 1 1 d . . . . .
H59A H 0.0481 0.0373 0.5791 0.183 Uiso 1 1 calc R . . . .
H59B H -0.0403 0.0720 0.5946 0.183 Uiso 1 1 calc R . . . .
C63 C 0.0908(17) 0.5669(9) 0.7793(14) 0.159(9) Uani 0.5 1 d . U P . .
H63A H 0.1315 0.5909 0.7577 0.191 Uiso 0.5 1 calc R . P . .
H63B H 0.0216 0.5694 0.7545 0.191 Uiso 0.5 1 calc R . P . .


_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
Na1 O1 2.320(3) . ?
Na1 O2 2.295(4) . ?
Na1 O3 2.402(4) . ?
Na1 O5 2.316(4) . ?
Na1 O4 2.313(5) . ?
F30 C48 1.349(4) . ?
F27 C45 1.339(4) . ?
F26 C44 1.348(4) . ?
F21 C42 1.348(4) . ?
F25 C38 1.345(4) . ?
F20 C35 1.347(4) . ?
F1 C20 1.345(4) . ?
F11 C18 1.348(4) . ?
F15 C14 1.345(4) . ?
F29 C47 1.344(4) . ?
F28 C46 1.340(4) . ?
F16 C31 1.351(4) . ?
F22 C41 1.345(4) . ?
F24 C39 1.348(4) . ?
F5 C24 1.350(5) . ?
F10 C26 1.337(4) . ?
F23 C40 1.340(4) . ?
F6 C30 1.350(5) . ?
F19 C34 1.352(4) . ?
F14 C15 1.344(4) . ?
F17 C32 1.339(4) . ?
F4 C23 1.342(5) . ?
F18 C33 1.345(4) . ?
F2 C21 1.339(5) . ?
F12 C17 1.346(4) . ?
O1 C10 1.232(4) . ?
F13 C16 1.342(4) . ?
F3 C22 1.345(4) . ?
F9 C27 1.348(5) . ?
N1 C3 1.348(4) . ?
N1 C1 1.372(4) . ?
N1 B1 1.586(4) . ?
N2 C3 1.351(4) . ?
N2 C2 1.380(4) . ?
N2 B2 1.600(4) . ?
F7 C29 1.350(5) . ?
O2 C49 1.216(5) . ?
F8 C28 1.338(5) . ?
N3 C10 1.341(4) . ?
N3 C11 1.451(5) . ?
N3 C12 1.462(4) . ?
C3 C4 1.493(4) . ?
C37 C42 1.381(4) . ?
C37 C38 1.396(4) . ?
C37 B2 1.642(5) . ?
C44 C43 1.391(4) . ?
C44 C45 1.383(4) . ?
C46 C45 1.375(5) . ?
C46 C47 1.372(5) . ?
C4 C5 1.399(4) . ?
C4 C9 1.393(4) . ?
C42 C41 1.383(5) . ?
C13 C14 1.379(5) . ?
C13 C18 1.396(5) . ?
C13 B1 1.644(5) . ?
C43 C48 1.385(4) . ?
C43 B2 1.651(5) . ?
C48 C47 1.393(5) . ?
C6 C5 1.387(4) . ?
C6 C7 1.386(4) . ?
C7 C10 1.505(4) . ?
C7 C8 1.395(5) . ?
C38 C39 1.379(5) . ?
C14 C15 1.394(5) . ?
C9 C8 1.392(4) . ?
C20 C19 1.392(5) . ?
C20 C21 1.384(5) . ?
C35 C36 1.390(5) . ?
C35 C34 1.380(5) . ?
C41 C40 1.376(5) . ?
C1 C2 1.340(5) . ?
C31 C36 1.396(5) . ?
C31 C32 1.380(5) . ?
C36 B2 1.658(5) . ?
C40 C39 1.364(5) . ?
C18 C17 1.381(5) . ?
C15 C16 1.363(6) . ?
C26 C25 1.388(5) . ?
C26 C27 1.379(5) . ?
O3 C52 1.178(8) . ?
C25 C30 1.388(5) . ?
C25 B1 1.635(5) . ?
C34 C33 1.364(6) . ?
C24 C19 1.384(5) . ?
C24 C23 1.387(5) . ?
O5 C55 1.439(7) . ?
O5 C58 1.414(7) . ?
C19 B1 1.666(5) . ?
C30 C29 1.376(6) . ?
C32 C33 1.372(6) . ?
C22 C21 1.363(6) . ?
C22 C23 1.370(7) . ?
C17 C16 1.368(6) . ?
C49 C50 1.483(6) . ?
C49 C51 1.495(6) . ?
C27 C28 1.367(7) . ?
C29 C28 1.372(7) . ?
O4 C62 1.408(9) . ?
O4 C59 1.413(11) . ?
C55 C56 1.408(9) . ?
C58 C57 1.483(9) . ?
C57 C56 1.475(11) . ?
C62 C61 1.458(11) . ?
C61 C60 1.391(14) . ?
C54 C52 1.480(11) . ?
C52 C53 1.462(12) . ?
Cl1 C63 1.50(2) . ?
C60 C59 1.656(17) . ?
Cl2 C63 1.87(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
O1 Na1 O3 171.28(16) . . ?
O2 Na1 O1 98.17(12) . . ?
O2 Na1 O3 90.25(15) . . ?
O2 Na1 O5 120.77(17) . . ?
O2 Na1 O4 121.0(2) . . ?
O5 Na1 O1 91.37(13) . . ?
O5 Na1 O3 86.24(16) . . ?
O4 Na1 O1 89.78(17) . . ?
O4 Na1 O3 83.89(18) . . ?
O4 Na1 O5 117.3(3) . . ?
C10 O1 Na1 154.3(3) . . ?
C3 N1 C1 106.7(3) . . ?
C3 N1 B1 128.3(3) . . ?
C1 N1 B1 124.7(3) . . ?
C3 N2 C2 106.2(3) . . ?
C3 N2 B2 129.3(3) . . ?
C2 N2 B2 124.2(3) . . ?
C49 O2 Na1 142.0(3) . . ?
C10 N3 C11 125.2(3) . . ?
C10 N3 C12 119.6(3) . . ?
C11 N3 C12 115.0(3) . . ?
N1 C3 N2 110.1(3) . . ?
N1 C3 C4 125.1(3) . . ?
N2 C3 C4 124.8(3) . . ?
C42 C37 C38 113.5(3) . . ?
C42 C37 B2 127.8(3) . . ?
C38 C37 B2 118.4(3) . . ?
F26 C44 C43 119.5(3) . . ?
F26 C44 C45 116.0(3) . . ?
C45 C44 C43 124.5(3) . . ?
F28 C46 C45 121.1(3) . . ?
F28 C46 C47 120.1(3) . . ?
C47 C46 C45 118.8(3) . . ?
C5 C4 C3 120.0(3) . . ?
C9 C4 C3 121.4(3) . . ?
C9 C4 C5 118.6(3) . . ?
F21 C42 C37 120.8(3) . . ?
F21 C42 C41 115.4(3) . . ?
C37 C42 C41 123.9(3) . . ?
C14 C13 C18 113.7(3) . . ?
C14 C13 B1 127.2(3) . . ?
C18 C13 B1 118.1(3) . . ?
C44 C43 B2 118.1(3) . . ?
C48 C43 C44 113.7(3) . . ?
C48 C43 B2 127.8(3) . . ?
F30 C48 C43 121.5(3) . . ?
F30 C48 C47 115.0(3) . . ?
C43 C48 C47 123.5(3) . . ?
C7 C6 C5 120.7(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C7 C10 121.7(3) . . ?
C6 C7 C8 119.2(3) . . ?
C8 C7 C10 118.8(3) . . ?
F27 C45 C44 120.5(3) . . ?
F27 C45 C46 120.1(3) . . ?
C46 C45 C44 119.3(3) . . ?
F25 C38 C37 119.4(3) . . ?
F25 C38 C39 116.7(3) . . ?
C39 C38 C37 124.0(3) . . ?
F15 C14 C13 121.1(3) . . ?
F15 C14 C15 115.1(3) . . ?
C13 C14 C15 123.7(3) . . ?
F29 C47 C46 119.7(3) . . ?
F29 C47 C48 120.1(3) . . ?
C46 C47 C48 120.1(3) . . ?
C8 C9 C4 120.7(3) . . ?
O1 C10 N3 122.6(3) . . ?
O1 C10 C7 118.9(3) . . ?
N3 C10 C7 118.5(3) . . ?
F1 C20 C19 120.2(3) . . ?
F1 C20 C21 115.3(3) . . ?
C21 C20 C19 124.4(4) . . ?
F20 C35 C36 121.5(3) . . ?
F20 C35 C34 114.7(3) . . ?
C34 C35 C36 123.8(3) . . ?
C9 C8 C7 120.2(3) . . ?
F22 C41 C42 119.9(3) . . ?
F22 C41 C40 120.1(3) . . ?
C40 C41 C42 120.0(3) . . ?
C2 C1 N1 108.5(3) . . ?
F16 C31 C36 119.8(3) . . ?
F16 C31 C32 115.3(3) . . ?
C32 C31 C36 124.8(3) . . ?
C35 C36 C31 112.9(3) . . ?
C35 C36 B2 126.9(3) . . ?
C31 C36 B2 120.0(3) . . ?
F23 C40 C41 120.5(3) . . ?
F23 C40 C39 120.8(3) . . ?
C39 C40 C41 118.6(3) . . ?
F24 C39 C38 120.4(3) . . ?
F24 C39 C40 119.6(3) . . ?
C40 C39 C38 120.0(3) . . ?
C1 C2 N2 108.5(3) . . ?
F11 C18 C13 119.2(3) . . ?
F11 C18 C17 116.6(3) . . ?
C17 C18 C13 124.1(3) . . ?
F14 C15 C14 120.4(3) . . ?
F14 C15 C16 119.9(3) . . ?
C16 C15 C14 119.7(3) . . ?
F10 C26 C25 121.4(3) . . ?
F10 C26 C27 115.4(3) . . ?
C27 C26 C25 123.2(4) . . ?
C52 O3 Na1 148.5(6) . . ?
C26 C25 B1 126.4(3) . . ?
C30 C25 C26 114.2(3) . . ?
C30 C25 B1 119.3(3) . . ?
F19 C34 C35 119.8(4) . . ?
F19 C34 C33 119.8(3) . . ?
C33 C34 C35 120.3(4) . . ?
F5 C24 C19 122.0(3) . . ?
F5 C24 C23 114.0(3) . . ?
C19 C24 C23 124.0(4) . . ?
C55 O5 Na1 122.4(4) . . ?
C58 O5 Na1 127.8(3) . . ?
C58 O5 C55 109.7(5) . . ?
C20 C19 B1 119.3(3) . . ?
C24 C19 C20 113.2(3) . . ?
C24 C19 B1 126.6(3) . . ?
F6 C30 C25 119.3(3) . . ?
F6 C30 C29 117.1(4) . . ?
C29 C30 C25 123.6(4) . . ?
F17 C32 C31 120.5(4) . . ?
F17 C32 C33 120.6(3) . . ?
C33 C32 C31 119.0(3) . . ?
F18 C33 C34 120.5(4) . . ?
F18 C33 C32 120.4(4) . . ?
C34 C33 C32 119.1(3) . . ?
F3 C22 C21 120.5(4) . . ?
F3 C22 C23 120.4(4) . . ?
C21 C22 C23 119.1(3) . . ?
F2 C21 C20 120.1(4) . . ?
F2 C21 C22 120.4(3) . . ?
C22 C21 C20 119.5(4) . . ?
F12 C17 C18 120.2(4) . . ?
F12 C17 C16 120.4(3) . . ?
C16 C17 C18 119.4(3) . . ?
F4 C23 C24 119.7(4) . . ?
F4 C23 C22 120.4(3) . . ?
C22 C23 C24 119.8(4) . . ?
F13 C16 C15 120.3(4) . . ?
F13 C16 C17 120.3(4) . . ?
C15 C16 C17 119.4(3) . . ?
O2 C49 C50 121.3(4) . . ?
O2 C49 C51 120.9(4) . . ?
C50 C49 C51 117.8(4) . . ?
F9 C27 C26 119.9(4) . . ?
F9 C27 C28 119.9(4) . . ?
C28 C27 C26 120.3(4) . . ?
N2 B2 C37 103.8(2) . . ?
N2 B2 C43 112.1(3) . . ?
N2 B2 C36 108.9(2) . . ?
C37 B2 C43 115.3(3) . . ?
C37 B2 C36 113.4(3) . . ?
C43 B2 C36 103.4(2) . . ?
F7 C29 C30 120.2(4) . . ?
F7 C29 C28 119.9(4) . . ?
C28 C29 C30 119.9(4) . . ?
N1 B1 C13 113.9(3) . . ?
N1 B1 C25 104.4(2) . . ?
N1 B1 C19 109.5(2) . . ?
C13 B1 C19 101.0(2) . . ?
C25 B1 C13 115.2(3) . . ?
C25 B1 C19 113.1(3) . . ?
F8 C28 C27 120.2(5) . . ?
F8 C28 C29 121.0(5) . . ?
C27 C28 C29 118.8(4) . . ?
C62 O4 Na1 125.9(5) . . ?
C62 O4 C59 104.1(7) . . ?
C59 O4 Na1 130.0(6) . . ?
C56 C55 O5 106.9(5) . . ?
O5 C58 C57 107.7(5) . . ?
C56 C57 C58 103.7(6) . . ?
C55 C56 C57 109.8(6) . . ?
O4 C62 C61 99.4(8) . . ?
C60 C61 C62 106.7(9) . . ?
O3 C52 C54 123.6(10) . . ?
O3 C52 C53 121.8(9) . . ?
C53 C52 C54 114.0(8) . . ?
C61 C60 C59 102.6(8) . . ?
O4 C59 C60 97.9(9) . . ?
Cl1 C63 Cl2 107.0(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT260_mo_5922_0m_a        
;
PROBLEM: Large Average Ueq of Residue Including       Cl1      0.249 Check 
RESPONSE: This chlorine is part of a disordered DCM molecule, which has been restrained, however, in the interest
of accuracy, further restraints have not been applied as the current model more accurately depicts the nature of the
molecule.
;
_vrf_PLAT220_mo_5922_0m_a        
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        9.5 Ratio 
RESPONSE: This carbon is part of a disordered acetone molecule bound to the sodium cation. It has been restrained,
but further restraint does not significantly increase the quality of the structure and may decrease the accuracy instead.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5636_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919819'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H37 B2 F30 N2 Na O4.5, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H53 B2 F30 N2 Na O6.50'
_chemical_formula_weight         1616.73
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      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                   12.7032(13)
_cell_length_b                   13.4507(13)
_cell_length_c                   20.407(2)
_cell_angle_alpha                91.293(2)
_cell_angle_beta                 91.963(2)
_cell_angle_gamma                107.760(2)
_cell_volume                     3316.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0409 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.9119. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.287
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32050
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_min         0.999
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7041
_reflns_number_total             14919
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         14919
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.1031
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1925P)²+4.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.3639
_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 O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 C47-C48
 1.52 with sigma of 0.02
 C48-C49
 1.52 with sigma of 0.02
 O3-C50
 1.43 with sigma of 0.001
 O3-C47
 1.43 with sigma of 0.001
 C50-C49
 1.53 with sigma of 0.001
 C49-C48
 1.53 with sigma of 0.001
 C48-C47
 1.53 with sigma of 0.001
 C46-H1
 1.896644 with sigma of 0.02
 Na1-H1
 2.811397 with sigma of 0.02
 C48-C50
 2.38 with sigma of 0.04
 C47-C49
 2.38 with sigma of 0.04
 C50-C48
 2.37 with sigma of 0.001
 C49-C47
 2.37 with sigma of 0.001
 O3-C48
 2.37 with sigma of 0.001
 O3-C49
 2.37 with sigma of 0.001
3. Rigid bond restraints
 C47, C48, C49, C50, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, O2, C56, C57, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 O4, C54, C53, C52, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 C64, C66, C65, C63, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim O3: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim O2: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
O3 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
C51 \\sim C52 \\sim C53 \\sim C54 \\sim O4: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
O6 \\sim C63 \\sim C65 \\sim C66 \\sim C64: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: O3(0.5) C50(0.5) H50A(0.5) H50B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C47(0.5) H47A(0.5) H47B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C59(H59A,H59B), C63(H63A,H63B), C64(H64A,H64B), C60(H60A,
 H60B), C66(H66A,H66B), C61(H61A,H61B), C62(H62A,H62B), C70(H70A,H70B),
 C58(H58A,H58B), C69(H69A,H69B), C67(H67A,H67B), C68(H68A,H68B), C52(H52A,H52B),
  C57(H57A,H57B), C56(H56A,H56B), C53(H53A,H53B), C51(H51A,H51B), C54(H54A,
 H54B), C65(H65A,H65B), C55(H55A,H55B), C50(H50A,H50B), C48(H48A,H48B),
 C49(H49A,H49B), C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C45(H45), C41(H41), C44(H44), C42(H42)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
F26 F 0.6053(2) 0.1604(2) 0.47901(13) 0.0421(7) Uani 1 1 d . . . . .
F20 F 0.5985(2) 0.3012(2) 0.39208(14) 0.0436(7) Uani 1 1 d . . . . .
F25 F 0.7749(3) -0.0362(2) 0.36928(14) 0.0443(7) Uani 1 1 d . . . . .
F30 F 0.6451(2) 0.0129(2) 0.27297(13) 0.0423(7) Uani 1 1 d . . . . .
F16 F 0.9769(2) 0.3227(3) 0.40447(15) 0.0483(8) Uani 1 1 d . . . . .
F27 F 0.3933(2) 0.0493(3) 0.47478(14) 0.0483(8) Uani 1 1 d . . . . .
F1 F 1.1108(3) 0.3268(3) 0.17165(15) 0.0538(9) Uani 1 1 d . . . . .
F21 F 0.8649(3) 0.2553(3) 0.51845(15) 0.0540(9) Uani 1 1 d . . . . .
F6 F 0.7846(3) 0.0346(3) 0.12729(15) 0.0541(9) Uani 1 1 d . . . . .
F5 F 0.8535(3) 0.1267(3) 0.00945(14) 0.0589(9) Uani 1 1 d . . . . .
F15 F 0.9862(3) 0.4221(3) 0.24638(17) 0.0580(9) Uani 1 1 d . . . . .
F24 F 0.8385(3) -0.1443(3) 0.46063(18) 0.0648(10) Uani 1 1 d . . . . .
F29 F 0.4365(3) -0.0982(3) 0.27048(16) 0.0640(10) Uani 1 1 d . . . . .
F19 F 0.6535(3) 0.5028(3) 0.41970(18) 0.0635(10) Uani 1 1 d . . . . .
F4 F 1.0163(3) 0.0952(3) -0.05419(16) 0.0655(10) Uani 1 1 d . . . . .
F22 F 0.9301(3) 0.1449(4) 0.60667(16) 0.0731(12) Uani 1 1 d . . . . .
F28 F 0.3051(3) -0.0845(3) 0.37096(18) 0.0674(11) Uani 1 1 d . . . . .
F10 F 0.6838(3) 0.3398(4) 0.09333(18) 0.0708(11) Uani 1 1 d . . . . .
F11 F 0.8627(3) 0.3700(3) 0.02474(17) 0.0685(11) Uani 1 1 d . . . . .
F23 F 0.9186(3) -0.0552(4) 0.58073(18) 0.0754(13) Uani 1 1 d . . . . .
F17 F 1.0303(3) 0.5271(3) 0.42747(19) 0.0673(11) Uani 1 1 d . . . . .
F2 F 1.2723(3) 0.2981(4) 0.1036(2) 0.0780(12) Uani 1 1 d . . . . .
N2 N 0.8248(3) 0.1790(3) 0.31274(18) 0.0322(9) Uani 1 1 d . . . . .
F18 F 0.8680(4) 0.6206(3) 0.4374(2) 0.0792(12) Uani 1 1 d . . . . .
F7 F 0.5791(4) -0.0798(4) 0.0920(2) 0.0847(14) Uani 1 1 d . . . . .
F3 F 1.2287(4) 0.1810(4) -0.00990(19) 0.0822(13) Uani 1 1 d . . . . .
N1 N 0.8743(3) 0.2172(3) 0.21184(18) 0.0356(10) Uani 1 1 d . . . . .
F14 F 1.0382(4) 0.6262(3) 0.2339(2) 0.0921(15) Uani 1 1 d . . . . .
F12 F 0.9105(5) 0.5754(4) 0.0137(2) 0.0961(16) Uani 1 1 d . . . . .
O1 O 0.4636(4) 0.4998(4) 0.2621(2) 0.0662(13) Uani 1 1 d D . . . .
H1 H 0.432(6) 0.4763(16) 0.2983(17) 0.099 Uiso 1 1 d DR . . . .
F8 F 0.4250(4) 0.0123(5) 0.0564(2) 0.1013(18) Uani 1 1 d . . . . .
F9 F 0.4835(4) 0.2247(5) 0.05616(19) 0.0916(16) Uani 1 1 d . . . . .
O6 O 0.3342(4) 0.4181(5) 0.3594(3) 0.0895(11) Uani 1 1 d . U . . .
F13 F 0.9990(6) 0.7067(4) 0.1185(3) 0.120(2) Uani 1 1 d . . . . .
C1 C 0.8031(4) 0.2242(4) 0.2576(2) 0.0359(11) Uani 1 1 d . . . . .
C36 C 0.7077(4) 0.3509(4) 0.4046(2) 0.0393(12) Uani 1 1 d . . . . .
C40 C 0.7133(4) 0.2724(4) 0.2497(2) 0.0390(12) Uani 1 1 d . . . . .
C3 C 0.9133(4) 0.1439(4) 0.3007(2) 0.0359(11) Uani 1 1 d . . . . .
H3 H 0.947954 0.109713 0.330935 0.043 Uiso 1 1 calc R . . . .
C28 C 0.8207(4) 0.1177(5) 0.4368(2) 0.0383(12) Uani 1 1 d . . . . .
C26 C 0.5656(4) 0.1003(4) 0.4249(2) 0.0360(11) Uani 1 1 d . . . . .
C27 C 0.6354(4) 0.1011(4) 0.3740(2) 0.0345(11) Uani 1 1 d . . . . .
C35 C 0.7847(4) 0.2992(4) 0.3997(2) 0.0368(12) Uani 1 1 d . . . . .
C34 C 0.8933(4) 0.3642(5) 0.4077(2) 0.0422(13) Uani 1 1 d . . . . .
C2 C 0.9423(4) 0.1661(4) 0.2390(2) 0.0367(11) Uani 1 1 d . . . . .
H2 H 1.000226 0.149282 0.217646 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6064(4) 0.2141(5) 0.2311(2) 0.0411(12) Uani 1 1 d . . . . .
H45 H 0.589520 0.140735 0.224065 0.049 Uiso 1 1 calc R . . . .
C22 C 0.5866(4) 0.0280(4) 0.3237(2) 0.0400(12) Uani 1 1 d . . . . .
O5 O 0.4582(5) 0.7047(5) 0.3329(3) 0.0830(16) Uani 1 1 d . . . . .
C30 C 0.8461(4) -0.0457(5) 0.4740(3) 0.0487(15) Uani 1 1 d . . . . .
C25 C 0.4559(4) 0.0413(5) 0.4241(3) 0.0426(13) Uani 1 1 d . . . . .
C33 C 0.8593(4) 0.1584(5) 0.4998(2) 0.0457(14) Uani 1 1 d . . . . .
C23 C 0.4770(5) -0.0326(5) 0.3220(3) 0.0447(13) Uani 1 1 d . . . . .
C9 C 1.0823(5) 0.2660(5) 0.1161(3) 0.0466(14) Uani 1 1 d . . . . .
C29 C 0.8146(4) 0.0140(5) 0.4279(2) 0.0397(12) Uani 1 1 d . . . . .
C41 C 0.7356(5) 0.3792(5) 0.2598(3) 0.0479(14) Uani 1 1 d . . . . .
H41 H 0.808314 0.421352 0.272895 0.057 Uiso 1 1 calc R . . . .
C5 C 0.9547(5) 0.1676(5) 0.0380(2) 0.0447(13) Uani 1 1 d . . . . .
C37 C 0.7337(5) 0.4576(5) 0.4168(3) 0.0532(15) Uani 1 1 d . . . . .
C24 C 0.4116(4) -0.0257(5) 0.3726(3) 0.0475(14) Uani 1 1 d . . . . .
C39 C 0.9232(5) 0.4696(5) 0.4194(3) 0.0486(15) Uani 1 1 d . . . . .
C4 C 0.9712(5) 0.2231(5) 0.0966(2) 0.0458(14) Uani 1 1 d . . . . .
C21 C 0.7485(5) 0.1935(5) 0.1097(2) 0.0475(14) Uani 1 1 d . . . . .
C20 C 0.7129(5) 0.0856(5) 0.1099(3) 0.0510(15) Uani 1 1 d . . . . .
C38 C 0.8425(6) 0.5175(5) 0.4253(3) 0.0590(17) Uani 1 1 d . . . . .
C32 C 0.8930(5) 0.1014(6) 0.5469(3) 0.0534(17) Uani 1 1 d . . . . .
C10 C 0.9130(5) 0.3842(5) 0.1372(3) 0.0539(16) Uani 1 1 d . . . . .
C8 C 1.1689(6) 0.2547(5) 0.0814(3) 0.0557(16) Uani 1 1 d . . . . .
C31 C 0.8864(4) 0.0016(7) 0.5346(3) 0.0581(19) Uani 1 1 d . . . . .
C16 C 0.6655(6) 0.2358(6) 0.0907(3) 0.0570(17) Uani 1 1 d . . . . .
C43 C 0.5459(6) 0.3659(6) 0.2319(3) 0.0576(17) Uani 1 1 d . . . . .
C44 C 0.5242(5) 0.2593(6) 0.2226(3) 0.0533(16) Uani 1 1 d . . . . .
H44 H 0.451237 0.216958 0.210181 0.064 Uiso 1 1 calc R . . . .
C6 C 1.0398(6) 0.1527(5) 0.0024(3) 0.0532(16) Uani 1 1 d . . . . .
C17 C 0.5591(6) 0.1766(8) 0.0724(3) 0.0638(19) Uani 1 1 d . . . . .
C19 C 0.6069(6) 0.0241(6) 0.0919(3) 0.0649(19) Uani 1 1 d . . . . .
C18 C 0.5314(6) 0.0723(8) 0.0734(3) 0.072(2) Uani 1 1 d . . . . .
C15 C 0.9625(6) 0.4539(5) 0.1878(3) 0.0591(17) Uani 1 1 d . . . . .
C42 C 0.6515(6) 0.4251(5) 0.2508(3) 0.0577(17) Uani 1 1 d . . . . .
H42 H 0.667605 0.498357 0.257944 0.069 Uiso 1 1 calc R . . . .
C11 C 0.9016(6) 0.4315(5) 0.0794(3) 0.0608(18) Uani 1 1 d . . . . .
O7 O 0.1902(7) 0.0982(6) 0.2073(4) 0.124(3) Uani 1 1 d . . . . .
O4 O 0.6853(8) 0.7300(7) 0.2481(4) 0.1400(18) Uani 1 1 d . U . . .
C7 C 1.1461(6) 0.1955(6) 0.0240(3) 0.0573(17) Uani 1 1 d . . . . .
C12 C 0.9268(7) 0.5375(6) 0.0717(4) 0.072(2) Uani 1 1 d . . . . .
B1 B 0.7653(5) 0.1757(5) 0.3805(3) 0.0345(12) Uani 1 1 d . . . . .
C14 C 0.9923(7) 0.5641(6) 0.1830(4) 0.071(2) Uani 1 1 d . . . . .
B2 B 0.8752(6) 0.2551(5) 0.1384(3) 0.0425(15) Uani 1 1 d . . . . .
C13 C 0.9725(8) 0.6025(6) 0.1250(4) 0.083(3) Uani 1 1 d . . . . .
C46 C 0.4546(7) 0.4130(7) 0.2189(3) 0.077(2) Uani 1 1 d D . . . .
H46A H 0.456885 0.435821 0.173060 0.093 Uiso 1 1 calc R . . . .
H46B H 0.382407 0.359325 0.224159 0.093 Uiso 1 1 calc R . . . .
O2 O 0.3774(10) 0.6605(6) 0.1821(4) 0.163(3) Uani 1 1 d . U . . .
C59 C 0.3437(7) 0.6671(7) 0.3453(4) 0.078(2) Uani 1 1 d . . . . .
H59A H 0.307957 0.602162 0.318889 0.094 Uiso 1 1 calc R . . . .
H59B H 0.307070 0.719800 0.333263 0.094 Uiso 1 1 calc R . . . .
C63 C 0.2212(7) 0.3645(7) 0.3383(5) 0.0911(11) Uani 1 1 d . U . . .
H63A H 0.170323 0.396323 0.360110 0.109 Uiso 1 1 calc R . . . .
H63B H 0.211189 0.368926 0.290196 0.109 Uiso 1 1 calc R . . . .
C64 C 0.3635(7) 0.3557(7) 0.4090(5) 0.0902(11) Uani 1 1 d . U . . .
H64A H 0.444769 0.371177 0.413793 0.108 Uiso 1 1 calc R . . . .
H64B H 0.335019 0.368592 0.451931 0.108 Uiso 1 1 calc R . . . .
C60 C 0.3330(8) 0.6459(9) 0.4177(4) 0.096(3) Uani 1 1 d . . . . .
H60A H 0.281228 0.575647 0.424758 0.115 Uiso 1 1 calc R . . . .
H60B H 0.307022 0.698923 0.440940 0.115 Uiso 1 1 calc R . . . .
C66 C 0.3128(7) 0.2523(8) 0.3859(5) 0.0917(12) Uani 1 1 d . U . . .
H66A H 0.300555 0.202720 0.422101 0.110 Uiso 1 1 calc R . . . .
H66B H 0.356721 0.230965 0.352296 0.110 Uiso 1 1 calc R . . . .
C61 C 0.4514(8) 0.6533(9) 0.4406(4) 0.092(3) Uani 1 1 d . . . . .
H61A H 0.466929 0.678708 0.486873 0.111 Uiso 1 1 calc R . . . .
H61B H 0.465018 0.584930 0.435634 0.111 Uiso 1 1 calc R . . . .
C62 C 0.5200(8) 0.7319(9) 0.3945(4) 0.097(3) Uani 1 1 d . . . . .
H62A H 0.526601 0.804238 0.409234 0.117 Uiso 1 1 calc R . . . .
H62B H 0.595047 0.724797 0.391401 0.117 Uiso 1 1 calc R . . . .
C70 C 0.2164(10) 0.0546(9) 0.1475(5) 0.105(3) Uani 1 1 d . . . . .
H70A H 0.281047 0.104481 0.128044 0.126 Uiso 1 1 calc R . . . .
H70B H 0.152804 0.038625 0.115322 0.126 Uiso 1 1 calc R . . . .
C58 C 0.2787(12) 0.5731(9) 0.1707(6) 0.132(3) Uani 1 1 d . U . . .
H58A H 0.222388 0.576537 0.202340 0.159 Uiso 1 1 calc R . . . .
H58B H 0.295704 0.506635 0.176155 0.159 Uiso 1 1 calc R . . . .
C69 C 0.2418(12) -0.0428(9) 0.1650(5) 0.124(4) Uani 1 1 d . . . . .
H69A H 0.320954 -0.028087 0.178187 0.148 Uiso 1 1 calc R . . . .
H69B H 0.222692 -0.094830 0.127913 0.148 Uiso 1 1 calc R . . . .
C67 C 0.1726(12) 0.0234(9) 0.2559(5) 0.127(4) Uani 1 1 d . . . . .
H67A H 0.101874 0.016692 0.276990 0.153 Uiso 1 1 calc R . . . .
H67B H 0.233333 0.043915 0.289932 0.153 Uiso 1 1 calc R . . . .
C68 C 0.1691(10) -0.0800(9) 0.2217(5) 0.109(3) Uani 1 1 d . . . . .
H68A H 0.199445 -0.123364 0.250912 0.131 Uiso 1 1 calc R . . . .
H68B H 0.092826 -0.120373 0.206499 0.131 Uiso 1 1 calc R . . . .
C52 C 0.8487(12) 0.8481(11) 0.2144(6) 0.1408(18) Uani 1 1 d . U . . .
H52A H 0.876134 0.925004 0.220899 0.169 Uiso 1 1 calc R . . . .
H52B H 0.882410 0.828878 0.174917 0.169 Uiso 1 1 calc R . . . .
C57 C 0.2362(14) 0.5790(10) 0.1021(6) 0.147(4) Uani 1 1 d . U . . .
H57A H 0.154505 0.551540 0.097717 0.177 Uiso 1 1 calc R . . . .
H57B H 0.269140 0.542312 0.069920 0.177 Uiso 1 1 calc R . . . .
C56 C 0.2776(16) 0.6958(10) 0.0960(6) 0.169(4) Uani 1 1 d . U . . .
H56A H 0.329182 0.714744 0.059755 0.203 Uiso 1 1 calc R . . . .
H56B H 0.215145 0.723892 0.087245 0.203 Uiso 1 1 calc R . . . .
C53 C 0.8803(12) 0.7998(11) 0.2705(7) 0.1408(18) Uani 1 1 d . U . . .
H53A H 0.934568 0.763754 0.258611 0.169 Uiso 1 1 calc R . . . .
H53B H 0.914214 0.852971 0.305700 0.169 Uiso 1 1 calc R . . . .
C51 C 0.7328(12) 0.8152(10) 0.2052(7) 0.1404(18) Uani 1 1 d . U . . .
H51A H 0.711838 0.791666 0.158898 0.169 Uiso 1 1 calc R . . . .
H51B H 0.703871 0.874102 0.215093 0.169 Uiso 1 1 calc R . . . .
C54 C 0.7815(11) 0.7262(11) 0.2923(7) 0.1408(18) Uani 1 1 d . U . . .
H54A H 0.769103 0.743873 0.338192 0.169 Uiso 1 1 calc R . . . .
H54B H 0.788877 0.655032 0.290719 0.169 Uiso 1 1 calc R . . . .
C65 C 0.1995(7) 0.2607(8) 0.3554(5) 0.0924(12) Uani 1 1 d . U . . .
H65A H 0.174872 0.213332 0.316271 0.111 Uiso 1 1 calc R . . . .
H65B H 0.141137 0.242207 0.387911 0.111 Uiso 1 1 calc R . . . .
C55 C 0.3315(16) 0.7352(11) 0.1555(7) 0.179(4) Uani 1 1 d . U . . .
H55A H 0.278643 0.749615 0.186066 0.215 Uiso 1 1 calc R . . . .
H55B H 0.390848 0.801326 0.149095 0.215 Uiso 1 1 calc R . . . .
Na1 Na 0.5189(4) 0.6665(5) 0.2358(3) 0.1485(19) Uani 1 1 d D . . . .
O3 O 0.5677(10) 0.6154(10) 0.1282(4) 0.143(3) Uani 0.5 1 d D U P . .
C50 C 0.6639(9) 0.5946(13) 0.1048(5) 0.143(3) Uani 0.5 1 d D U P . .
H50A H 0.693697 0.555731 0.137445 0.172 Uiso 0.5 1 calc R . P . .
H50B H 0.722060 0.660725 0.096477 0.172 Uiso 0.5 1 calc R . P . .
C48 C 0.5339(11) 0.5689(12) 0.0150(5) 0.144(3) Uani 0.5 1 d D U P . .
H48A H 0.462507 0.512217 0.011351 0.172 Uiso 0.5 1 calc R . P . .
H48B H 0.550360 0.600503 -0.028324 0.172 Uiso 0.5 1 calc R . P . .
C49 C 0.6275(12) 0.5291(11) 0.0411(6) 0.144(3) Uani 0.5 1 d D U P . .
H49A H 0.600411 0.453546 0.049573 0.172 Uiso 0.5 1 calc R . P . .
H49B H 0.688363 0.542256 0.010239 0.172 Uiso 0.5 1 calc R . P . .
C47 C 0.5332(12) 0.6508(10) 0.0680(5) 0.143(3) Uani 0.5 1 d D U P . .
H47A H 0.584678 0.719759 0.057691 0.172 Uiso 0.5 1 calc R . P . .
H47B H 0.457967 0.657387 0.071153 0.172 Uiso 0.5 1 calc R . P . .


_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
F26 C26 1.342(6) . ?
F20 C36 1.356(6) . ?
F25 C29 1.362(6) . ?
F30 C22 1.342(6) . ?
F16 C34 1.345(6) . ?
F27 C25 1.348(6) . ?
F1 C9 1.354(6) . ?
F21 C33 1.331(7) . ?
F6 C20 1.340(7) . ?
F5 C5 1.341(7) . ?
F15 C15 1.333(8) . ?
F24 C30 1.321(7) . ?
F29 C23 1.339(6) . ?
F19 C37 1.339(7) . ?
F4 C6 1.348(7) . ?
F22 C32 1.347(7) . ?
F28 C24 1.342(6) . ?
F10 C16 1.346(8) . ?
F11 C11 1.358(8) . ?
F23 C31 1.354(7) . ?
F17 C39 1.347(6) . ?
F2 C8 1.324(8) . ?
N2 C1 1.350(6) . ?
N2 C3 1.374(6) . ?
N2 B1 1.593(6) . ?
F18 C38 1.340(7) . ?
F7 C19 1.333(9) . ?
F3 C7 1.337(7) . ?
N1 C1 1.343(6) . ?
N1 C2 1.368(7) . ?
N1 B2 1.593(7) . ?
F14 C14 1.320(9) . ?
F12 C12 1.334(8) . ?
O1 H1 0.872(9) . ?
O1 C46 1.421(9) . ?
O1 Na1 2.220(7) . ?
F8 C18 1.375(8) . ?
F9 C17 1.348(8) . ?
O6 C63 1.442(10) . ?
O6 C64 1.439(10) . ?
F13 C13 1.348(9) . ?
C1 C40 1.481(8) . ?
C36 C35 1.368(8) . ?
C36 C37 1.386(8) . ?
C40 C45 1.379(8) . ?
C40 C41 1.387(8) . ?
C3 H3 0.9500 . ?
C3 C2 1.339(7) . ?
C28 C33 1.396(7) . ?
C28 C29 1.381(8) . ?
C28 B1 1.656(8) . ?
C26 C27 1.386(7) . ?
C26 C25 1.377(7) . ?
C27 C22 1.394(7) . ?
C27 B1 1.649(8) . ?
C35 C34 1.391(7) . ?
C35 B1 1.639(8) . ?
C34 C39 1.364(8) . ?
C2 H2 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.368(8) . ?
C22 C23 1.381(8) . ?
O5 C59 1.420(10) . ?
O5 C62 1.439(10) . ?
O5 Na1 2.254(8) . ?
C30 C29 1.376(8) . ?
C30 C31 1.386(9) . ?
C25 C24 1.356(8) . ?
C33 C32 1.378(9) . ?
C23 C24 1.366(8) . ?
C9 C4 1.393(8) . ?
C9 C8 1.373(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(9) . ?
C5 C4 1.370(8) . ?
C5 C6 1.384(8) . ?
C37 C38 1.373(9) . ?
C39 C38 1.374(10) . ?
C4 B2 1.665(8) . ?
C21 C20 1.383(9) . ?
C21 C16 1.390(9) . ?
C21 B2 1.650(9) . ?
C20 C19 1.380(9) . ?
C32 C31 1.336(10) . ?
C10 C15 1.376(9) . ?
C10 C11 1.376(9) . ?
C10 B2 1.655(9) . ?
C8 C7 1.373(9) . ?
C16 C17 1.377(10) . ?
C43 C44 1.382(10) . ?
C43 C42 1.372(10) . ?
C43 C46 1.501(10) . ?
C44 H44 0.9500 . ?
C6 C7 1.350(9) . ?
C17 C18 1.339(12) . ?
C19 C18 1.360(12) . ?
C15 C14 1.420(10) . ?
C42 H42 0.9500 . ?
C11 C12 1.376(10) . ?
O7 C70 1.434(12) . ?
O7 C67 1.403(12) . ?
O4 C51 1.450(13) . ?
O4 C54 1.509(15) . ?
O4 Na1 2.028(11) . ?
C12 C13 1.374(12) . ?
C14 C13 1.348(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O2 C58 1.442(14) . ?
O2 C55 1.415(17) . ?
O2 Na1 2.052(12) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.514(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.393(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C66 1.406(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.533(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C65 1.585(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.516(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C69 1.491(15) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.496(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C68 1.504(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.529(15) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.434(15) . ?
C52 C51 1.407(16) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.506(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C55 1.385(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.432(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Na1 O3 2.444(10) . ?
O3 C50 1.4294(10) . ?
O3 C47 1.4298(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.5293(10) . ?
C48 C48 1.87(3) 2_665 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.5293(10) . ?
C48 C47 1.5298(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 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
C1 N2 C3 106.8(4) . . ?
C1 N2 B1 126.4(4) . . ?
C3 N2 B1 126.6(4) . . ?
C1 N1 C2 107.0(4) . . ?
C1 N1 B2 126.7(5) . . ?
C2 N1 B2 126.2(4) . . ?
C46 O1 H1 108.2(16) . . ?
C46 O1 Na1 125.9(5) . . ?
Na1 O1 H1 125.0(16) . . ?
C64 O6 C63 106.5(6) . . ?
N2 C1 C40 124.3(4) . . ?
N1 C1 N2 109.6(5) . . ?
N1 C1 C40 126.1(4) . . ?
F20 C36 C35 121.3(5) . . ?
F20 C36 C37 114.5(5) . . ?
C35 C36 C37 124.0(5) . . ?
C45 C40 C1 121.9(5) . . ?
C45 C40 C41 118.0(5) . . ?
C41 C40 C1 120.1(5) . . ?
N2 C3 H3 126.0 . . ?
C2 C3 N2 108.1(4) . . ?
C2 C3 H3 126.0 . . ?
C33 C28 B1 125.8(5) . . ?
C29 C28 C33 113.4(5) . . ?
C29 C28 B1 120.0(5) . . ?
F26 C26 C27 119.2(4) . . ?
F26 C26 C25 116.5(4) . . ?
C25 C26 C27 124.3(5) . . ?
C26 C27 C22 113.2(5) . . ?
C26 C27 B1 119.9(4) . . ?
C22 C27 B1 126.7(4) . . ?
C36 C35 C34 113.5(5) . . ?
C36 C35 B1 128.6(4) . . ?
C34 C35 B1 117.7(5) . . ?
F16 C34 C35 119.3(5) . . ?
F16 C34 C39 115.9(5) . . ?
C39 C34 C35 124.8(5) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 N1 108.5(4) . . ?
C3 C2 H2 125.8 . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.6(6) . . ?
C44 C45 H45 119.2 . . ?
F30 C22 C27 121.0(5) . . ?
F30 C22 C23 115.6(5) . . ?
C23 C22 C27 123.3(5) . . ?
C59 O5 C62 108.7(6) . . ?
C59 O5 Na1 120.0(5) . . ?
C62 O5 Na1 127.7(5) . . ?
F24 C30 C29 121.1(6) . . ?
F24 C30 C31 121.4(6) . . ?
C29 C30 C31 117.5(6) . . ?
F27 C25 C26 119.9(5) . . ?
F27 C25 C24 120.3(5) . . ?
C24 C25 C26 119.8(5) . . ?
F21 C33 C28 121.8(5) . . ?
F21 C33 C32 115.4(5) . . ?
C32 C33 C28 122.8(7) . . ?
F29 C23 C22 119.1(5) . . ?
F29 C23 C24 120.9(5) . . ?
C24 C23 C22 120.1(5) . . ?
F1 C9 C4 119.8(5) . . ?
F1 C9 C8 115.6(5) . . ?
C8 C9 C4 124.6(5) . . ?
F25 C29 C28 119.3(4) . . ?
F25 C29 C30 115.3(6) . . ?
C30 C29 C28 125.4(5) . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(6) . . ?
C42 C41 H41 119.9 . . ?
F5 C5 C4 121.8(5) . . ?
F5 C5 C6 114.7(5) . . ?
C4 C5 C6 123.5(6) . . ?
F19 C37 C36 120.4(5) . . ?
F19 C37 C38 119.8(6) . . ?
C38 C37 C36 119.8(6) . . ?
F28 C24 C25 120.8(5) . . ?
F28 C24 C23 120.1(5) . . ?
C25 C24 C23 119.1(5) . . ?
F17 C39 C34 121.2(6) . . ?
F17 C39 C38 119.4(5) . . ?
C34 C39 C38 119.4(5) . . ?
C9 C4 B2 119.5(5) . . ?
C5 C4 C9 113.5(5) . . ?
C5 C4 B2 126.4(5) . . ?
C20 C21 C16 113.2(6) . . ?
C20 C21 B2 118.1(5) . . ?
C16 C21 B2 128.4(6) . . ?
F6 C20 C21 119.5(5) . . ?
F6 C20 C19 116.1(6) . . ?
C19 C20 C21 124.5(6) . . ?
F18 C38 C37 120.0(6) . . ?
F18 C38 C39 121.4(6) . . ?
C37 C38 C39 118.5(6) . . ?
F22 C32 C33 120.2(7) . . ?
C31 C32 F22 119.1(6) . . ?
C31 C32 C33 120.7(6) . . ?
C15 C10 C11 113.5(6) . . ?
C15 C10 B2 127.1(5) . . ?
C11 C10 B2 119.3(6) . . ?
F2 C8 C9 120.6(5) . . ?
F2 C8 C7 120.6(6) . . ?
C9 C8 C7 118.8(6) . . ?
F23 C31 C30 118.7(7) . . ?
C32 C31 F23 121.1(6) . . ?
C32 C31 C30 120.2(6) . . ?
F10 C16 C21 120.7(6) . . ?
F10 C16 C17 115.5(6) . . ?
C17 C16 C21 123.7(7) . . ?
C44 C43 C46 119.1(7) . . ?
C42 C43 C44 118.5(6) . . ?
C42 C43 C46 122.4(7) . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
F4 C6 C5 119.8(6) . . ?
F4 C6 C7 119.8(5) . . ?
C7 C6 C5 120.4(5) . . ?
F9 C17 C16 119.4(8) . . ?
C18 C17 F9 121.1(7) . . ?
C18 C17 C16 119.4(7) . . ?
F7 C19 C20 121.2(7) . . ?
F7 C19 C18 120.6(7) . . ?
C18 C19 C20 118.2(8) . . ?
C17 C18 F8 120.1(8) . . ?
C17 C18 C19 121.0(7) . . ?
C19 C18 F8 119.0(9) . . ?
F15 C15 C10 121.9(6) . . ?
F15 C15 C14 114.3(6) . . ?
C10 C15 C14 123.8(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42 119.5 . . ?
F11 C11 C10 118.4(6) . . ?
F11 C11 C12 116.2(6) . . ?
C12 C11 C10 125.4(7) . . ?
C67 O7 C70 109.4(9) . . ?
C51 O4 C54 104.2(10) . . ?
C51 O4 Na1 114.2(8) . . ?
C54 O4 Na1 141.3(7) . . ?
F3 C7 C8 120.0(6) . . ?
F3 C7 C6 120.8(6) . . ?
C6 C7 C8 119.2(6) . . ?
F12 C12 C11 120.8(7) . . ?
F12 C12 C13 121.3(7) . . ?
C13 C12 C11 117.9(7) . . ?
N2 B1 C28 111.0(4) . . ?
N2 B1 C27 111.5(4) . . ?
N2 B1 C35 103.5(4) . . ?
C27 B1 C28 103.1(4) . . ?
C35 B1 C28 112.2(4) . . ?
C35 B1 C27 115.8(4) . . ?
F14 C14 C15 120.5(7) . . ?
F14 C14 C13 121.5(7) . . ?
C13 C14 C15 118.0(7) . . ?
N1 B2 C4 110.9(5) . . ?
N1 B2 C21 102.9(4) . . ?
N1 B2 C10 110.7(4) . . ?
C21 B2 C4 112.5(5) . . ?
C21 B2 C10 115.9(5) . . ?
C10 B2 C4 104.2(4) . . ?
F13 C13 C12 119.0(8) . . ?
F13 C13 C14 119.7(8) . . ?
C14 C13 C12 121.2(7) . . ?
O1 C46 C43 111.9(6) . . ?
O1 C46 H46A 109.2 . . ?
O1 C46 H46B 109.2 . . ?
C43 C46 H46A 109.2 . . ?
C43 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C58 O2 Na1 128.4(7) . . ?
C55 O2 C58 95.2(11) . . ?
C55 O2 Na1 135.3(8) . . ?
O5 C59 H59A 110.1 . . ?
O5 C59 H59B 110.1 . . ?
O5 C59 C60 108.0(6) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
O6 C63 H63A 110.3 . . ?
O6 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
C65 C63 O6 106.9(7) . . ?
C65 C63 H63A 110.3 . . ?
C65 C63 H63B 110.3 . . ?
O6 C64 H64A 110.9 . . ?
O6 C64 H64B 110.9 . . ?
H64A C64 H64B 108.9 . . ?
C66 C64 O6 104.2(8) . . ?
C66 C64 H64A 110.9 . . ?
C66 C64 H64B 110.9 . . ?
C59 C60 H60A 111.2 . . ?
C59 C60 H60B 111.2 . . ?
C59 C60 C61 102.9(7) . . ?
H60A C60 H60B 109.1 . . ?
C61 C60 H60A 111.2 . . ?
C61 C60 H60B 111.2 . . ?
C64 C66 H66A 111.6 . . ?
C64 C66 H66B 111.6 . . ?
C64 C66 C65 100.8(8) . . ?
H66A C66 H66B 109.4 . . ?
C65 C66 H66A 111.6 . . ?
C65 C66 H66B 111.6 . . ?
C60 C61 H61A 111.3 . . ?
C60 C61 H61B 111.3 . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 C60 102.2(8) . . ?
C62 C61 H61A 111.3 . . ?
C62 C61 H61B 111.3 . . ?
O5 C62 C61 103.1(7) . . ?
O5 C62 H62A 111.1 . . ?
O5 C62 H62B 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
O7 C70 H70A 110.4 . . ?
O7 C70 H70B 110.4 . . ?
O7 C70 C69 106.5(8) . . ?
H70A C70 H70B 108.6 . . ?
C69 C70 H70A 110.4 . . ?
C69 C70 H70B 110.4 . . ?
O2 C58 H58A 110.2 . . ?
O2 C58 H58B 110.2 . . ?
O2 C58 C57 107.4(10) . . ?
H58A C58 H58B 108.5 . . ?
C57 C58 H58A 110.2 . . ?
C57 C58 H58B 110.2 . . ?
C70 C69 H69A 111.3 . . ?
C70 C69 H69B 111.3 . . ?
C70 C69 C68 102.6(10) . . ?
H69A C69 H69B 109.2 . . ?
C68 C69 H69A 111.3 . . ?
C68 C69 H69B 111.3 . . ?
O7 C67 H67A 110.4 . . ?
O7 C67 H67B 110.4 . . ?
O7 C67 C68 106.8(8) . . ?
H67A C67 H67B 108.6 . . ?
C68 C67 H67A 110.4 . . ?
C68 C67 H67B 110.4 . . ?
C69 C68 C67 101.5(8) . . ?
C69 C68 H68A 111.5 . . ?
C69 C68 H68B 111.5 . . ?
C67 C68 H68A 111.5 . . ?
C67 C68 H68B 111.5 . . ?
H68A C68 H68B 109.3 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 H52A 109.7 . . ?
C53 C52 H52B 109.7 . . ?
C51 C52 H52A 109.7 . . ?
C51 C52 H52B 109.7 . . ?
C51 C52 C53 109.9(11) . . ?
C58 C57 H57A 112.1 . . ?
C58 C57 H57B 112.1 . . ?
C58 C57 C56 98.5(10) . . ?
H57A C57 H57B 109.7 . . ?
C56 C57 H57A 112.1 . . ?
C56 C57 H57B 112.1 . . ?
C57 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C55 C56 C57 105.7(11) . . ?
C55 C56 H56A 110.6 . . ?
C55 C56 H56B 110.6 . . ?
C52 C53 H53A 110.3 . . ?
C52 C53 H53B 110.3 . . ?
H53A C53 H53B 108.6 . . ?
C54 C53 C52 106.9(12) . . ?
C54 C53 H53A 110.3 . . ?
C54 C53 H53B 110.3 . . ?
O4 C51 H51A 109.8 . . ?
O4 C51 H51B 109.8 . . ?
C52 C51 O4 109.4(10) . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O4 C54 H54A 110.0 . . ?
O4 C54 H54B 110.0 . . ?
C53 C54 O4 108.7(10) . . ?
C53 C54 H54A 110.0 . . ?
C53 C54 H54B 110.0 . . ?
H54A C54 H54B 108.3 . . ?
C63 C65 C66 105.5(7) . . ?
C63 C65 H65A 110.6 . . ?
C63 C65 H65B 110.6 . . ?
C66 C65 H65A 110.6 . . ?
C66 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
O2 C55 H55A 110.0 . . ?
O2 C55 H55B 110.0 . . ?
C56 C55 O2 108.6(13) . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
O1 Na1 O5 87.8(3) . . ?
O1 Na1 O3 89.6(4) . . ?
O5 Na1 O3 174.8(4) . . ?
O4 Na1 O1 111.7(3) . . ?
O4 Na1 O5 102.7(4) . . ?
O4 Na1 O2 147.4(4) . . ?
O4 Na1 O3 82.4(4) . . ?
O2 Na1 O1 95.5(3) . . ?
O2 Na1 O5 95.7(4) . . ?
O2 Na1 O3 80.1(5) . . ?
C50 O3 Na1 133.2(7) . . ?
C50 O3 C47 97.21(19) . . ?
C47 O3 Na1 123.2(7) . . ?
O3 C50 H50A 110.4 . . ?
O3 C50 H50B 110.4 . . ?
O3 C50 C49 106.44(10) . . ?
H50A C50 H50B 108.6 . . ?
C49 C50 H50A 110.4 . . ?
C49 C50 H50B 110.4 . . ?
C48 C48 H48A 36.3 2_665 . ?
C48 C48 H48B 97.8 2_665 . ?
H48A C48 H48B 109.3 . . ?
C49 C48 C48 85.4(11) . 2_665 ?
C49 C48 H48A 111.5 . . ?
C49 C48 H48B 111.5 . . ?
C49 C48 C47 101.58(9) . . ?
C47 C48 C48 144.3(12) . 2_665 ?
C47 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
C50 C49 C48 101.63(9) . . ?
C50 C49 H49A 111.4 . . ?
C50 C49 H49B 111.4 . . ?
C48 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
H49A C49 H49B 109.3 . . ?
O3 C47 C48 106.34(10) . . ?
O3 C47 H47A 110.5 . . ?
O3 C47 H47B 110.5 . . ?
C48 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_DIFMN02_mo_5636_0m_a        
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The crystal data quality was not exceptionally high, however,
the connectivity is unambiguous.
;
_vrf_PLAT029_mo_5636_0m_a        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.935 Why?  
RESPONSE: The structure was collected as a triclinic unit cell; the low completeness
is not due to collecting in an erronious higher-symmetry Bravais lattice. 93.5% completeness
is still acceptable.
;
_vrf_PLAT084_mo_5636_0m_a        
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The crystal data quality was not exceptionally high, however,
the connectivity is unambiguous.
;
_vrf_PLAT098_mo_5636_0m_a        
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -1.13 eA-3  
RESPONSE: This is likely due to the presence of highly disordered THF molecules.
;
_vrf_PLAT340_mo_5636_0m_a        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01115 Ang.  
RESPONSE: The crystal data quality was not exceptionally high, however,
the connectivity is unambiguous.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_6003_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919822'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H40 B2 F30 N3 Na O4'
_chemical_formula_sum            'C63 H40 B2 F30 N3 Na O4'
_chemical_formula_weight         1517.59
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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      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                   14.2164(17)
_cell_length_b                   14.4515(17)
_cell_length_c                   17.120(2)
_cell_angle_alpha                81.955(2)
_cell_angle_beta                 72.302(2)
_cell_angle_gamma                67.813(2)
_cell_volume                     3101.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0445 before and 0.0363 after correction. The Ratio of minimum to maximum transmission is 0.8852. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.155
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54105
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.017
_diffrn_reflns_theta_min         1.522
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11865
_reflns_number_total             14728
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         14728
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.013
_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)+(0.0391P)²+1.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0900
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C59(H59A,H59B), C63(H63A,H63B), C51(H51A,H51B), C48(H48A,
 H48B), C60(H60A,H60B), C58(H58A,H58B), C52(H52A,H52B), C61(H61A,H61B),
 C56(H56A,H56B), C50(H50A,H50B), C55(H55A,H55B), C49(H49A,H49B), C57(H57A,H57B),
  C53(H53A,H53B), C62(H62A,H62B), C54(H54A,H54B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C45(H45), C41(H41), C42(H42), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Na01 Na 0.53274(5) 0.70729(4) 0.67479(4) 0.01940(12) Uani 1 1 d . . . . .
F26 F 0.30604(7) 0.49632(6) 0.69870(5) 0.01765(17) Uani 1 1 d . . . . .
F6 F 0.65848(6) 0.19584(6) 0.96827(5) 0.01757(17) Uani 1 1 d . . . . .
F16 F 0.48238(7) 0.50733(6) 0.72116(5) 0.01671(17) Uani 1 1 d . . . . .
F30 F 0.58014(7) 0.18080(6) 0.63511(5) 0.01895(17) Uani 1 1 d . . . . .
F20 F 0.35546(7) 0.31724(6) 0.95002(5) 0.02024(18) Uani 1 1 d . . . . .
F1 F 0.70139(7) -0.00485(6) 0.97885(5) 0.01966(18) Uani 1 1 d . . . . .
F10 F 1.00390(7) 0.01546(6) 0.80993(5) 0.02068(18) Uani 1 1 d . . . . .
F11 F 0.75690(7) -0.01039(6) 0.68316(5) 0.02072(18) Uani 1 1 d . . . . .
F15 F 0.92664(7) 0.19377(6) 0.73229(5) 0.02092(18) Uani 1 1 d . . . . .
F25 F 0.38799(7) 0.15500(6) 0.71713(5) 0.02105(18) Uani 1 1 d . . . . .
F5 F 0.93962(7) -0.12450(6) 0.72032(5) 0.02130(18) Uani 1 1 d . . . . .
F21 F 0.20106(7) 0.45021(6) 0.87236(5) 0.02139(18) Uani 1 1 d . . . . .
F17 F 0.48023(7) 0.63080(6) 0.82160(5) 0.02223(19) Uani 1 1 d . . . . .
F28 F 0.47667(8) 0.40395(7) 0.42530(5) 0.0264(2) Uani 1 1 d . . . . .
F9 F 1.08450(7) 0.06086(7) 0.91506(6) 0.0258(2) Uani 1 1 d . . . . .
F27 F 0.33074(7) 0.54038(6) 0.53819(5) 0.02329(19) Uani 1 1 d . . . . .
F18 F 0.41269(8) 0.60409(6) 0.98791(6) 0.0272(2) Uani 1 1 d . . . . .
F7 F 0.74107(7) 0.23610(7) 1.07419(5) 0.0252(2) Uani 1 1 d . . . . .
F24 F 0.20619(8) 0.12837(7) 0.73906(6) 0.0290(2) Uani 1 1 d . . . . .
F29 F 0.60036(7) 0.22526(7) 0.47731(5) 0.0267(2) Uani 1 1 d . . . . .
F22 F 0.02293(7) 0.42196(7) 0.89114(6) 0.0280(2) Uani 1 1 d . . . . .
F19 F 0.35074(8) 0.44572(7) 1.05013(5) 0.0289(2) Uani 1 1 d . . . . .
F23 F 0.02082(7) 0.26154(7) 0.82677(6) 0.0303(2) Uani 1 1 d . . . . .
F4 F 0.99780(8) -0.30594(6) 0.78603(6) 0.0279(2) Uani 1 1 d . . . . .
F2 F 0.76075(8) -0.18725(7) 1.04175(6) 0.0266(2) Uani 1 1 d . . . . .
F14 F 0.99446(8) 0.22359(7) 0.57303(6) 0.0282(2) Uani 1 1 d . . . . .
F8 F 0.95385(8) 0.17059(7) 1.04932(6) 0.0303(2) Uani 1 1 d . . . . .
F12 F 0.82876(8) 0.01934(7) 0.52231(6) 0.0295(2) Uani 1 1 d . . . . .
F13 F 0.94786(8) 0.13796(8) 0.46442(5) 0.0317(2) Uani 1 1 d . . . . .
F3 F 0.91001(9) -0.34292(7) 0.94726(7) 0.0341(2) Uani 1 1 d . . . . .
O1 O 0.70518(9) 0.60961(8) 0.65803(7) 0.0248(2) Uani 1 1 d . . . . .
O4 O 0.35134(8) 0.78112(8) 0.71277(7) 0.0231(2) Uani 1 1 d . . . . .
O3 O 0.60281(9) 0.77846(8) 0.54833(7) 0.0268(2) Uani 1 1 d . . . . .
O2 O 0.52448(9) 0.83467(9) 0.74941(7) 0.0281(3) Uani 1 1 d . . . . .
N2 N 0.51073(9) 0.22130(8) 0.80042(7) 0.0128(2) Uani 1 1 d . . . . .
N1 N 0.66260(9) 0.11946(8) 0.82371(7) 0.0131(2) Uani 1 1 d . . . . .
N3 N 0.86646(10) 0.52908(9) 0.67889(8) 0.0216(3) Uani 1 1 d . . . . .
C10 C 0.82761(11) 0.10872(10) 0.87981(8) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.61219(11) 0.20974(10) 0.79247(8) 0.0129(3) Uani 1 1 d . . . . .
C2 C 0.49643(11) 0.13520(10) 0.83946(8) 0.0149(3) Uani 1 1 d . . . . .
H2 H 0.4326 0.1220 0.8542 0.018 Uiso 1 1 calc R . . . .
C28 C 0.41556(11) 0.40634(10) 0.82968(8) 0.0130(3) Uani 1 1 d . . . . .
C29 C 0.44548(11) 0.48856(10) 0.80216(8) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.44612(11) 0.33944(10) 0.67590(8) 0.0140(3) Uani 1 1 d . . . . .
C11 C 0.76515(11) 0.16298(10) 0.95003(9) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.30705(11) 0.30081(10) 0.79748(8) 0.0143(3) Uani 1 1 d . . . . .
C15 C 0.93523(11) 0.07423(10) 0.87304(9) 0.0167(3) Uani 1 1 d . . . . .
C5 C 0.77467(11) -0.07679(10) 0.92703(9) 0.0162(3) Uani 1 1 d . . . . .
C39 C 0.51649(11) 0.27247(10) 0.61560(9) 0.0157(3) Uani 1 1 d . . . . .
C35 C 0.38282(11) 0.42815(10) 0.64564(8) 0.0148(3) Uani 1 1 d . . . . .
C3 C 0.58863(11) 0.07330(10) 0.85308(8) 0.0153(3) Uani 1 1 d . . . . .
H3 H 0.6009 0.0087 0.8786 0.018 Uiso 1 1 calc R . . . .
C43 C 0.74084(11) 0.44193(10) 0.70607(9) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.84175(11) 0.08533(10) 0.71750(8) 0.0146(3) Uani 1 1 d . . . . .
C30 C 0.44498(11) 0.55502(10) 0.85352(9) 0.0164(3) Uani 1 1 d . . . . .
C27 C 0.29943(12) 0.22199(10) 0.76371(9) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.81509(11) -0.05197(10) 0.84520(9) 0.0147(3) Uani 1 1 d . . . . .
C33 C 0.38513(11) 0.39546(10) 0.91513(9) 0.0160(3) Uani 1 1 d . . . . .
C32 C 0.38193(12) 0.46084(11) 0.96821(9) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.90331(11) 0.14409(10) 0.68397(9) 0.0166(3) Uani 1 1 d . . . . .
C21 C 0.81819(11) 0.04648(10) 0.65856(9) 0.0167(3) Uani 1 1 d . . . . .
C36 C 0.39261(12) 0.45163(10) 0.56324(9) 0.0175(3) Uani 1 1 d . . . . .
C46 C 0.77100(11) 0.53307(10) 0.67850(9) 0.0168(3) Uani 1 1 d . . . . .
C45 C 0.67128(11) 0.34185(10) 0.81607(9) 0.0154(3) Uani 1 1 d . . . . .
H45 H 0.6508 0.3264 0.8731 0.018 Uiso 1 1 calc R . . . .
C9 C 0.89081(11) -0.13428(10) 0.80023(9) 0.0165(3) Uani 1 1 d . . . . .
C41 C 0.69132(11) 0.31115(10) 0.67644(8) 0.0145(3) Uani 1 1 d . . . . .
H41 H 0.6863 0.2736 0.6375 0.017 Uiso 1 1 calc R . . . .
C23 C 0.20927(12) 0.36737(10) 0.83934(9) 0.0166(3) Uani 1 1 d . . . . .
C40 C 0.65962(11) 0.28828(10) 0.76005(8) 0.0133(3) Uani 1 1 d . . . . .
C42 C 0.73029(11) 0.38851(10) 0.64961(9) 0.0158(3) Uani 1 1 d . . . . .
H42 H 0.7497 0.4049 0.5927 0.019 Uiso 1 1 calc R . . . .
C14 C 0.97915(12) 0.09426(11) 0.92740(9) 0.0191(3) Uani 1 1 d . . . . .
C38 C 0.52869(12) 0.29292(11) 0.53231(9) 0.0188(3) Uani 1 1 d . . . . .
C6 C 0.80440(12) -0.17217(11) 0.96201(9) 0.0192(3) Uani 1 1 d . . . . .
C12 C 0.80572(12) 0.18434(11) 1.00664(9) 0.0186(3) Uani 1 1 d . . . . .
C44 C 0.71262(11) 0.41762(10) 0.78925(9) 0.0170(3) Uani 1 1 d . . . . .
H44 H 0.7215 0.4527 0.8278 0.020 Uiso 1 1 calc R . . . .
C26 C 0.20612(13) 0.20673(11) 0.77343(9) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.11268(12) 0.27368(11) 0.81733(10) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.91326(13) 0.15048(11) 0.99509(9) 0.0205(3) Uani 1 1 d . . . . .
C31 C 0.41229(12) 0.54161(10) 0.93701(9) 0.0194(3) Uani 1 1 d . . . . .
C24 C 0.11398(12) 0.35509(11) 0.84973(9) 0.0200(3) Uani 1 1 d . . . . .
C18 C 0.93921(12) 0.16178(11) 0.60039(9) 0.0203(3) Uani 1 1 d . . . . .
C37 C 0.46642(12) 0.38319(11) 0.50608(9) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.91425(12) 0.12052(11) 0.54534(9) 0.0216(3) Uani 1 1 d . . . . .
C20 C 0.85311(12) 0.06166(11) 0.57497(9) 0.0209(3) Uani 1 1 d . . . . .
C8 C 0.92338(12) -0.23088(10) 0.83335(10) 0.0198(3) Uani 1 1 d . . . . .
C7 C 0.87961(13) -0.25026(11) 0.91464(10) 0.0219(3) Uani 1 1 d . . . . .
C47 C 0.94663(12) 0.44051(12) 0.70335(10) 0.0237(3) Uani 1 1 d . . . . .
H47A H 0.9241 0.3822 0.7104 0.028 Uiso 1 1 calc R . . . .
H47B H 0.9540 0.4519 0.7565 0.028 Uiso 1 1 calc R . . . .
C59 C 0.46289(13) 0.85968(13) 0.83337(10) 0.0272(3) Uani 1 1 d . . . . .
H59A H 0.4063 0.8310 0.8505 0.033 Uiso 1 1 calc R . . . .
H59B H 0.4302 0.9331 0.8390 0.033 Uiso 1 1 calc R . . . .
C63 C 0.28052(13) 0.73000(12) 0.71564(11) 0.0271(3) Uani 1 1 d . . . . .
H63A H 0.2674 0.6934 0.7688 0.033 Uiso 1 1 calc R . . . .
H63B H 0.3112 0.6816 0.6710 0.033 Uiso 1 1 calc R . . . .
C51 C 0.89415(14) 0.61977(12) 0.66088(11) 0.0282(4) Uani 1 1 d . . . . .
H51A H 0.8978 0.6417 0.7118 0.034 Uiso 1 1 calc R . . . .
H51B H 0.8385 0.6741 0.6409 0.034 Uiso 1 1 calc R . . . .
C48 C 1.05225(13) 0.41883(13) 0.63885(11) 0.0292(4) Uani 1 1 d . . . . .
H48A H 1.0469 0.3994 0.5876 0.035 Uiso 1 1 calc R . . . .
H48B H 1.1066 0.3621 0.6582 0.035 Uiso 1 1 calc R . . . .
C60 C 0.29256(14) 0.88715(12) 0.71260(12) 0.0314(4) Uani 1 1 d . . . . .
H60A H 0.3392 0.9244 0.6824 0.038 Uiso 1 1 calc R . . . .
H60B H 0.2595 0.9114 0.7693 0.038 Uiso 1 1 calc R . . . .
C58 C 0.54093(14) 0.81443(14) 0.88558(11) 0.0316(4) Uani 1 1 d . . . . .
H58A H 0.5329 0.7527 0.9151 0.038 Uiso 1 1 calc R . . . .
H58B H 0.5304 0.8626 0.9260 0.038 Uiso 1 1 calc R . . . .
C52 C 0.70368(14) 0.73794(14) 0.48922(11) 0.0310(4) Uani 1 1 d . . . . .
H52A H 0.6946 0.7289 0.4361 0.037 Uiso 1 1 calc R . . . .
H52B H 0.7467 0.6726 0.5090 0.037 Uiso 1 1 calc R . . . .
B2 B 0.42118(12) 0.31816(11) 0.77569(9) 0.0127(3) Uani 1 1 d . . . . .
B1 B 0.78683(12) 0.06774(11) 0.81544(9) 0.0136(3) Uani 1 1 d . . . . .
C61 C 0.20986(14) 0.90015(14) 0.67045(11) 0.0357(4) Uani 1 1 d . . . . .
H61A H 0.2392 0.8978 0.6101 0.043 Uiso 1 1 calc R . . . .
H61B H 0.1494 0.9636 0.6851 0.043 Uiso 1 1 calc R . . . .
C56 C 0.62326(14) 0.84319(14) 0.74399(11) 0.0339(4) Uani 1 1 d . . . . .
H56A H 0.6165 0.9142 0.7413 0.041 Uiso 1 1 calc R . . . .
H56B H 0.6782 0.8096 0.6949 0.041 Uiso 1 1 calc R . . . .
C50 C 0.99976(15) 0.60023(14) 0.59652(12) 0.0368(4) Uani 1 1 d . . . . .
H50A H 1.0199 0.6600 0.5894 0.044 Uiso 1 1 calc R . . . .
H50B H 0.9931 0.5879 0.5433 0.044 Uiso 1 1 calc R . . . .
C55 C 0.56555(15) 0.88405(13) 0.53110(13) 0.0348(4) Uani 1 1 d . . . . .
H55A H 0.5233 0.9207 0.5823 0.042 Uiso 1 1 calc R . . . .
H55B H 0.5207 0.9007 0.4931 0.042 Uiso 1 1 calc R . . . .
C49 C 1.08575(15) 0.51022(15) 0.62132(13) 0.0370(4) Uani 1 1 d . . . . .
H49A H 1.0986 0.5255 0.6709 0.044 Uiso 1 1 calc R . . . .
H49B H 1.1523 0.4957 0.5766 0.044 Uiso 1 1 calc R . . . .
C57 C 0.65017(15) 0.79132(16) 0.82244(12) 0.0371(4) Uani 1 1 d . . . . .
H57A H 0.6949 0.8190 0.8392 0.045 Uiso 1 1 calc R . . . .
H57B H 0.6872 0.7184 0.8154 0.045 Uiso 1 1 calc R . . . .
C53 C 0.75548(15) 0.81445(15) 0.48055(13) 0.0387(4) Uani 1 1 d . . . . .
H53A H 0.7930 0.8034 0.5231 0.046 Uiso 1 1 calc R . . . .
H53B H 0.8059 0.8126 0.4257 0.046 Uiso 1 1 calc R . . . .
C62 C 0.17871(16) 0.80976(16) 0.70531(15) 0.0454(5) Uani 1 1 d . . . . .
H62A H 0.1242 0.8248 0.7587 0.054 Uiso 1 1 calc R . . . .
H62B H 0.1513 0.7885 0.6670 0.054 Uiso 1 1 calc R . . . .
C54 C 0.66267(18) 0.91208(16) 0.49215(19) 0.0608(7) Uani 1 1 d . . . . .
H54A H 0.6588 0.9476 0.4387 0.073 Uiso 1 1 calc R . . . .
H54B H 0.6690 0.9559 0.5284 0.073 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
Na01 F17 2.6079(11) . ?
Na01 F28 2.5713(11) 2_666 ?
Na01 O1 2.2709(13) . ?
Na01 O4 2.3039(13) . ?
Na01 O3 2.3616(12) . ?
Na01 O2 2.3319(12) . ?
F26 C35 1.3501(16) . ?
F6 C11 1.3536(16) . ?
F16 C29 1.3535(15) . ?
F30 C39 1.3564(16) . ?
F20 C33 1.3530(15) . ?
F1 C5 1.3532(16) . ?
F10 C15 1.3531(16) . ?
F11 C21 1.3539(16) . ?
F15 C17 1.3502(16) . ?
F25 C27 1.3577(16) . ?
F5 C9 1.3475(16) . ?
F21 C23 1.3454(16) . ?
F17 C30 1.3525(15) . ?
F28 Na01 2.5713(11) 2_666 ?
F28 C37 1.3483(16) . ?
F9 C14 1.3457(17) . ?
F27 C36 1.3513(16) . ?
F18 C31 1.3423(16) . ?
F7 C12 1.3484(17) . ?
F24 C26 1.3469(17) . ?
F29 C38 1.3427(16) . ?
F22 C24 1.3421(17) . ?
F19 C32 1.3493(16) . ?
F23 C25 1.3413(17) . ?
F4 C8 1.3454(17) . ?
F2 C6 1.3416(17) . ?
F14 C18 1.3503(17) . ?
F8 C13 1.3444(17) . ?
F12 C20 1.3457(17) . ?
F13 C19 1.3424(17) . ?
F3 C7 1.3387(16) . ?
O1 C46 1.2373(17) . ?
O4 C63 1.4434(19) . ?
O4 C60 1.4420(19) . ?
O3 C52 1.440(2) . ?
O3 C55 1.433(2) . ?
O2 C59 1.4506(19) . ?
O2 C56 1.430(2) . ?
N2 C1 1.3534(18) . ?
N2 C2 1.3827(17) . ?
N2 B2 1.6048(19) . ?
N1 C1 1.3540(17) . ?
N1 C3 1.3850(17) . ?
N1 B1 1.6057(19) . ?
N3 C46 1.3384(19) . ?
N3 C47 1.4666(19) . ?
N3 C51 1.4733(18) . ?
C10 C11 1.3920(19) . ?
C10 C15 1.391(2) . ?
C10 B1 1.653(2) . ?
C1 C40 1.4918(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(2) . ?
C28 C29 1.3848(18) . ?
C28 C33 1.3979(19) . ?
C28 B2 1.6410(19) . ?
C29 C30 1.3868(19) . ?
C34 C39 1.3871(19) . ?
C34 C35 1.3957(19) . ?
C34 B2 1.645(2) . ?
C11 C12 1.388(2) . ?
C22 C27 1.3997(19) . ?
C22 C23 1.396(2) . ?
C22 B2 1.658(2) . ?
C15 C14 1.380(2) . ?
C5 C4 1.395(2) . ?
C5 C6 1.3855(19) . ?
C39 C38 1.386(2) . ?
C35 C36 1.381(2) . ?
C3 H3 0.9500 . ?
C43 C46 1.5070(18) . ?
C43 C42 1.392(2) . ?
C43 C44 1.390(2) . ?
C16 C17 1.3914(19) . ?
C16 C21 1.397(2) . ?
C16 B1 1.649(2) . ?
C30 C31 1.372(2) . ?
C27 C26 1.383(2) . ?
C4 C9 1.3970(19) . ?
C4 B1 1.663(2) . ?
C33 C32 1.379(2) . ?
C32 C31 1.378(2) . ?
C17 C18 1.388(2) . ?
C21 C20 1.380(2) . ?
C36 C37 1.378(2) . ?
C45 H45 0.9500 . ?
C45 C40 1.3957(19) . ?
C45 C44 1.3915(19) . ?
C9 C8 1.391(2) . ?
C41 H41 0.9500 . ?
C41 C40 1.3961(19) . ?
C41 C42 1.3918(19) . ?
C23 C24 1.387(2) . ?
C42 H42 0.9500 . ?
C14 C13 1.382(2) . ?
C38 C37 1.376(2) . ?
C6 C7 1.376(2) . ?
C12 C13 1.376(2) . ?
C44 H44 0.9500 . ?
C26 C25 1.375(2) . ?
C25 C24 1.378(2) . ?
C18 C19 1.375(2) . ?
C19 C20 1.381(2) . ?
C8 C7 1.378(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.518(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.533(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.514(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.520(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.529(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.500(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.543(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.513(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.522(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.525(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.525(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.517(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.511(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 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
F28 Na01 F17 106.77(3) 2_666 . ?
O1 Na01 F17 91.26(4) . . ?
O1 Na01 F28 88.49(4) . 2_666 ?
O1 Na01 O4 167.82(5) . . ?
O1 Na01 O3 82.30(4) . . ?
O1 Na01 O2 99.24(5) . . ?
O4 Na01 F17 77.39(4) . . ?
O4 Na01 F28 90.56(4) . 2_666 ?
O4 Na01 O3 109.49(5) . . ?
O4 Na01 O2 83.69(4) . . ?
O3 Na01 F17 170.76(4) . . ?
O3 Na01 F28 79.79(4) . 2_666 ?
O2 Na01 F17 81.83(4) . . ?
O2 Na01 F28 168.42(5) . 2_666 ?
O2 Na01 O3 92.63(5) . . ?
C30 F17 Na01 135.12(8) . . ?
C37 F28 Na01 124.90(8) . 2_666 ?
C46 O1 Na01 148.14(10) . . ?
C63 O4 Na01 123.93(9) . . ?
C60 O4 Na01 125.62(10) . . ?
C60 O4 C63 107.94(12) . . ?
C52 O3 Na01 128.91(10) . . ?
C55 O3 Na01 122.19(10) . . ?
C55 O3 C52 106.00(13) . . ?
C59 O2 Na01 126.73(9) . . ?
C56 O2 Na01 115.99(10) . . ?
C56 O2 C59 104.21(12) . . ?
C1 N2 C2 106.50(11) . . ?
C1 N2 B2 127.41(11) . . ?
C2 N2 B2 125.96(11) . . ?
C1 N1 C3 106.09(11) . . ?
C1 N1 B1 127.35(11) . . ?
C3 N1 B1 125.84(11) . . ?
C46 N3 C47 124.54(12) . . ?
C46 N3 C51 120.37(12) . . ?
C47 N3 C51 114.87(12) . . ?
C11 C10 B1 126.93(12) . . ?
C15 C10 C11 113.59(13) . . ?
C15 C10 B1 118.66(12) . . ?
N2 C1 N1 110.45(11) . . ?
N2 C1 C40 124.87(12) . . ?
N1 C1 C40 124.51(12) . . ?
N2 C2 H2 125.9 . . ?
C3 C2 N2 108.24(12) . . ?
C3 C2 H2 125.9 . . ?
C29 C28 C33 113.59(12) . . ?
C29 C28 B2 128.49(12) . . ?
C33 C28 B2 117.70(11) . . ?
F16 C29 C28 121.33(12) . . ?
F16 C29 C30 114.65(12) . . ?
C28 C29 C30 123.95(13) . . ?
C39 C34 C35 113.86(12) . . ?
C39 C34 B2 126.70(12) . . ?
C35 C34 B2 118.92(12) . . ?
F6 C11 C10 120.69(12) . . ?
F6 C11 C12 115.65(12) . . ?
C12 C11 C10 123.63(13) . . ?
C27 C22 B2 120.79(12) . . ?
C23 C22 C27 113.29(13) . . ?
C23 C22 B2 125.32(12) . . ?
F10 C15 C10 119.27(12) . . ?
F10 C15 C14 115.99(13) . . ?
C14 C15 C10 124.74(13) . . ?
F1 C5 C4 120.02(12) . . ?
F1 C5 C6 115.04(12) . . ?
C6 C5 C4 124.94(13) . . ?
F30 C39 C34 121.21(12) . . ?
F30 C39 C38 114.96(12) . . ?
C38 C39 C34 123.83(13) . . ?
F26 C35 C34 119.44(12) . . ?
F26 C35 C36 116.51(12) . . ?
C36 C35 C34 124.05(13) . . ?
N1 C3 H3 125.6 . . ?
C2 C3 N1 108.70(12) . . ?
C2 C3 H3 125.6 . . ?
C42 C43 C46 120.23(12) . . ?
C44 C43 C46 119.60(12) . . ?
C44 C43 C42 119.81(12) . . ?
C17 C16 C21 113.28(12) . . ?
C17 C16 B1 127.41(12) . . ?
C21 C16 B1 119.00(12) . . ?
F17 C30 C29 120.18(13) . . ?
F17 C30 C31 119.93(12) . . ?
C31 C30 C29 119.84(13) . . ?
F25 C27 C22 119.51(12) . . ?
F25 C27 C26 115.96(12) . . ?
C26 C27 C22 124.53(14) . . ?
C5 C4 C9 112.94(12) . . ?
C5 C4 B1 119.47(12) . . ?
C9 C4 B1 126.69(12) . . ?
F20 C33 C28 119.56(12) . . ?
F20 C33 C32 116.29(12) . . ?
C32 C33 C28 124.15(13) . . ?
F19 C32 C33 120.68(13) . . ?
F19 C32 C31 119.82(13) . . ?
C31 C32 C33 119.50(13) . . ?
F15 C17 C16 121.14(12) . . ?
F15 C17 C18 114.96(12) . . ?
C18 C17 C16 123.76(13) . . ?
F11 C21 C16 119.25(12) . . ?
F11 C21 C20 116.09(13) . . ?
C20 C21 C16 124.66(13) . . ?
F27 C36 C35 120.89(13) . . ?
F27 C36 C37 119.83(13) . . ?
C37 C36 C35 119.28(13) . . ?
O1 C46 N3 122.56(13) . . ?
O1 C46 C43 118.36(13) . . ?
N3 C46 C43 119.05(12) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C40 120.66(13) . . ?
F5 C9 C4 121.38(12) . . ?
F5 C9 C8 114.83(12) . . ?
C8 C9 C4 123.77(13) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.52(13) . . ?
F21 C23 C22 121.45(12) . . ?
F21 C23 C24 114.76(13) . . ?
C24 C23 C22 123.78(13) . . ?
C45 C40 C1 118.30(12) . . ?
C45 C40 C41 118.89(12) . . ?
C41 C40 C1 122.80(12) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.07(13) . . ?
C41 C42 H42 120.0 . . ?
F9 C14 C15 121.16(13) . . ?
F9 C14 C13 119.81(13) . . ?
C15 C14 C13 119.03(14) . . ?
F29 C38 C39 120.51(13) . . ?
F29 C38 C37 119.95(13) . . ?
C37 C38 C39 119.54(13) . . ?
F2 C6 C5 119.83(13) . . ?
F2 C6 C7 120.70(13) . . ?
C7 C6 C5 119.47(14) . . ?
F7 C12 C11 120.89(13) . . ?
F7 C12 C13 119.21(13) . . ?
C13 C12 C11 119.88(13) . . ?
C43 C44 C45 120.01(13) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
F24 C26 C27 120.55(14) . . ?
F24 C26 C25 120.20(13) . . ?
C25 C26 C27 119.24(13) . . ?
F23 C25 C26 120.53(14) . . ?
F23 C25 C24 120.18(14) . . ?
C26 C25 C24 119.27(13) . . ?
F8 C13 C14 120.30(14) . . ?
F8 C13 C12 120.62(14) . . ?
C12 C13 C14 119.07(13) . . ?
F18 C31 C30 120.88(13) . . ?
F18 C31 C32 120.14(13) . . ?
C30 C31 C32 118.95(13) . . ?
F22 C24 C23 120.51(13) . . ?
F22 C24 C25 119.67(13) . . ?
C25 C24 C23 119.82(14) . . ?
F14 C18 C17 120.02(14) . . ?
F14 C18 C19 119.70(13) . . ?
C19 C18 C17 120.20(13) . . ?
F28 C37 C36 120.38(13) . . ?
F28 C37 C38 120.30(13) . . ?
C38 C37 C36 119.32(13) . . ?
F13 C19 C18 120.59(14) . . ?
F13 C19 C20 120.70(14) . . ?
C18 C19 C20 118.70(13) . . ?
F12 C20 C21 120.77(14) . . ?
F12 C20 C19 119.85(13) . . ?
C21 C20 C19 119.38(14) . . ?
F4 C8 C9 120.09(14) . . ?
F4 C8 C7 119.66(13) . . ?
C7 C8 C9 120.25(14) . . ?
F3 C7 C6 120.49(14) . . ?
F3 C7 C8 120.89(14) . . ?
C6 C7 C8 118.62(13) . . ?
N3 C47 H47A 109.6 . . ?
N3 C47 H47B 109.6 . . ?
N3 C47 C48 110.43(13) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
O2 C59 H59A 110.6 . . ?
O2 C59 H59B 110.6 . . ?
O2 C59 C58 105.80(13) . . ?
H59A C59 H59B 108.7 . . ?
C58 C59 H59A 110.6 . . ?
C58 C59 H59B 110.6 . . ?
O4 C63 H63A 110.4 . . ?
O4 C63 H63B 110.4 . . ?
O4 C63 C62 106.51(14) . . ?
H63A C63 H63B 108.6 . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
N3 C51 H51A 109.5 . . ?
N3 C51 H51B 109.5 . . ?
N3 C51 C50 110.91(14) . . ?
H51A C51 H51B 108.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C47 C48 C49 111.14(15) . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
O4 C60 H60A 110.7 . . ?
O4 C60 H60B 110.7 . . ?
O4 C60 C61 105.07(14) . . ?
H60A C60 H60B 108.8 . . ?
C61 C60 H60A 110.7 . . ?
C61 C60 H60B 110.7 . . ?
C59 C58 H58A 111.0 . . ?
C59 C58 H58B 111.0 . . ?
C59 C58 C57 103.85(14) . . ?
H58A C58 H58B 109.0 . . ?
C57 C58 H58A 111.0 . . ?
C57 C58 H58B 111.0 . . ?
O3 C52 H52A 110.8 . . ?
O3 C52 H52B 110.8 . . ?
O3 C52 C53 104.87(14) . . ?
H52A C52 H52B 108.8 . . ?
C53 C52 H52A 110.8 . . ?
C53 C52 H52B 110.8 . . ?
N2 B2 C28 103.11(10) . . ?
N2 B2 C34 112.36(11) . . ?
N2 B2 C22 111.43(10) . . ?
C28 B2 C34 115.87(11) . . ?
C28 B2 C22 112.70(11) . . ?
C34 B2 C22 101.70(11) . . ?
N1 B1 C10 114.40(11) . . ?
N1 B1 C16 103.36(11) . . ?
N1 B1 C4 109.70(11) . . ?
C10 B1 C4 100.89(10) . . ?
C16 B1 C10 114.91(11) . . ?
C16 B1 C4 113.90(11) . . ?
C60 C61 H61A 111.6 . . ?
C60 C61 H61B 111.6 . . ?
C60 C61 C62 100.72(14) . . ?
H61A C61 H61B 109.4 . . ?
C62 C61 H61A 111.6 . . ?
C62 C61 H61B 111.6 . . ?
O2 C56 H56A 110.9 . . ?
O2 C56 H56B 110.9 . . ?
O2 C56 C57 104.23(14) . . ?
H56A C56 H56B 108.9 . . ?
C57 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C51 C50 C49 111.12(15) . . ?
H50A C50 H50B 108.0 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
O3 C55 H55A 110.4 . . ?
O3 C55 H55B 110.4 . . ?
O3 C55 C54 106.63(15) . . ?
H55A C55 H55B 108.6 . . ?
C54 C55 H55A 110.4 . . ?
C54 C55 H55B 110.4 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
C50 C49 C48 110.17(15) . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C58 C57 H57A 111.1 . . ?
C58 C57 H57B 111.1 . . ?
C56 C57 C58 103.17(15) . . ?
C56 C57 H57A 111.1 . . ?
C56 C57 H57B 111.1 . . ?
H57A C57 H57B 109.1 . . ?
C52 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C54 C53 C52 102.78(16) . . ?
C54 C53 H53A 111.2 . . ?
C54 C53 H53B 111.2 . . ?
C63 C62 C61 104.04(15) . . ?
C63 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 109.0 . . ?
C55 C54 H54A 110.6 . . ?
C55 C54 H54B 110.6 . . ?
C53 C54 C55 105.64(16) . . ?
C53 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
H54A C54 H54B 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_mo_6055_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919825'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H28 B2 F30 N2 Na2 O4'
_chemical_formula_sum            'C52 H28 B2 F30 N2 Na2 O4'
_chemical_formula_weight         1382.36
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   11.173(3)
_cell_length_b                   12.137(3)
_cell_length_c                   22.128(5)
_cell_angle_alpha                96.896(4)
_cell_angle_beta                 99.379(5)
_cell_angle_gamma                114.259(4)
_cell_volume                     2640.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0640 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.9324. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40566
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         1.881
_diffrn_ambient_temperature      107.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6411
_reflns_number_total             12359
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0704P)²+10.2582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2242
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C4(H4A,H4B), C33(H33A,H33B), C2(H2A,H2B),
 C3(H3A,H3B), C30(H30A,H30B), C28(H28A,H28B), C27(H27A,H27B), C29(H29A,H29B),
 C23(H23A,H23B), C26(H26A,H26B), C25(H25A,H25B), C24(H24A,H24B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Na1 Na 0.3623(2) 0.48849(19) 0.31240(10) 0.0302(5) Uani 1 1 d . . . . .
Na2 Na 0.2341(2) 0.1906(2) 0.22410(10) 0.0347(5) Uani 1 1 d . . . . .
F21 F 0.2978(3) -0.0620(3) 0.44237(13) 0.0239(7) Uani 1 1 d . . . . .
F16 F 0.4145(3) 0.3602(3) 0.40300(14) 0.0267(7) Uani 1 1 d . . . . .
F25 F 0.2802(3) 0.3195(3) 0.50135(13) 0.0255(7) Uani 1 1 d . . . . .
F22 F 0.4278(3) -0.0361(3) 0.55852(14) 0.0290(7) Uani 1 1 d . . . . .
F26 F 0.0958(3) 0.0073(3) 0.25602(13) 0.0272(7) Uani 1 1 d . . . . .
F30 F 0.0452(3) -0.0988(3) 0.45315(13) 0.0282(7) Uani 1 1 d . . . . .
F1 F 0.5295(3) 0.6706(3) 0.26051(13) 0.0269(7) Uani 1 1 d . . . . .
F20 F 0.2983(3) -0.0569(3) 0.31241(15) 0.0276(7) Uani 1 1 d . . . . .
F11 F 0.1773(3) 0.3021(3) 0.13801(14) 0.0293(7) Uani 1 1 d . . . . .
F24 F 0.4225(3) 0.3491(3) 0.61430(13) 0.0283(7) Uani 1 1 d . . . . .
F23 F 0.5030(3) 0.1737(3) 0.64528(13) 0.0304(7) Uani 1 1 d . . . . .
F17 F 0.6418(3) 0.4310(3) 0.36440(16) 0.0365(8) Uani 1 1 d . . . . .
F6 F 0.3186(3) 0.3047(3) 0.04050(14) 0.0347(8) Uani 1 1 d . . . . .
F15 F 0.3203(3) 0.7331(3) 0.20722(16) 0.0351(8) Uani 1 1 d . . . . .
F29 F -0.1448(3) -0.3212(3) 0.39504(15) 0.0356(8) Uani 1 1 d . . . . .
F2 F 0.7251(3) 0.9017(3) 0.30188(16) 0.0370(8) Uani 1 1 d . . . . .
F27 F -0.0989(3) -0.2149(3) 0.19971(14) 0.0354(8) Uani 1 1 d . . . . .
F28 F -0.2232(3) -0.3835(3) 0.26739(16) 0.0369(8) Uani 1 1 d . . . . .
F19 F 0.5287(3) 0.0180(3) 0.27724(16) 0.0385(8) Uani 1 1 d . . . . .
F12 F -0.0424(3) 0.2568(3) 0.18065(16) 0.0392(8) Uani 1 1 d . . . . .
F14 F 0.0991(3) 0.6827(3) 0.24764(16) 0.0394(8) Uani 1 1 d . . . . .
F18 F 0.7066(3) 0.2613(3) 0.30358(16) 0.0393(9) Uani 1 1 d . . . . .
O2 O 0.1920(3) 0.2899(3) 0.30412(15) 0.0216(8) Uani 1 1 d . . . . .
F10 F 0.2608(4) 0.6716(3) 0.07055(16) 0.0413(9) Uani 1 1 d . . . . .
F13 F -0.0859(3) 0.4461(4) 0.23676(17) 0.0448(9) Uani 1 1 d . . . . .
O1 O 0.4071(3) 0.3841(3) 0.23459(16) 0.0253(8) Uani 1 1 d . . . . .
F5 F 0.5179(4) 0.7238(3) 0.05147(16) 0.0483(10) Uani 1 1 d . . . . .
F9 F 0.0981(4) 0.5979(4) -0.04382(17) 0.0546(11) Uani 1 1 d . . . . .
F7 F 0.1542(4) 0.2319(4) -0.07085(16) 0.0512(10) Uani 1 1 d . . . . .
O4 O 0.2873(4) 0.5837(4) 0.38854(19) 0.0376(10) Uani 1 1 d . . . . .
N2 N 0.1248(4) 0.1841(4) 0.38236(18) 0.0182(9) Uani 1 1 d . . . . .
F3 F 0.8199(4) 1.0444(3) 0.2198(2) 0.0620(12) Uani 1 1 d . . . . .
F8 F 0.0382(4) 0.3746(4) -0.11555(17) 0.0618(12) Uani 1 1 d . . . . .
F4 F 0.7136(4) 0.9528(4) 0.0941(2) 0.0689(13) Uani 1 1 d . . . . .
N1 N 0.4709(4) 0.4665(4) 0.1497(2) 0.0243(10) Uani 1 1 d . . . . .
C46 C 0.3222(5) 0.0407(4) 0.4843(2) 0.0183(10) Uani 1 1 d . . . . .
C35 C 0.3397(5) 0.1484(4) 0.3583(2) 0.0171(10) Uani 1 1 d . . . . .
C41 C 0.2776(5) 0.1253(4) 0.4646(2) 0.0181(10) Uani 1 1 d . . . . .
C47 C 0.0887(5) -0.0351(4) 0.3583(2) 0.0178(10) Uani 1 1 d . . . . .
C31 C 0.1182(5) 0.2566(4) 0.3420(2) 0.0177(10) Uani 1 1 d . . . . .
C45 C 0.3925(5) 0.0528(5) 0.5436(2) 0.0218(11) Uani 1 1 d . . . . .
C44 C 0.4286(5) 0.1577(5) 0.5884(2) 0.0221(11) Uani 1 1 d . . . . .
O3 O 0.2426(6) 0.0608(4) 0.1427(2) 0.0628(15) Uani 1 1 d . . . . .
C42 C 0.3138(5) 0.2263(4) 0.5120(2) 0.0190(10) Uani 1 1 d . . . . .
C48 C 0.0407(5) -0.0726(4) 0.2935(2) 0.0190(10) Uani 1 1 d . . . . .
C36 C 0.4352(5) 0.2704(5) 0.3706(2) 0.0192(10) Uani 1 1 d . . . . .
C52 C 0.0178(5) -0.1233(5) 0.3897(2) 0.0206(11) Uani 1 1 d . . . . .
C1 C 0.4754(5) 0.4011(5) 0.1934(2) 0.0250(12) Uani 1 1 d . . . . .
C37 C 0.5560(5) 0.3106(5) 0.3520(3) 0.0254(12) Uani 1 1 d . . . . .
C49 C -0.0604(5) -0.1866(5) 0.2616(2) 0.0238(11) Uani 1 1 d . . . . .
C43 C 0.3868(5) 0.2446(5) 0.5722(2) 0.0219(11) Uani 1 1 d . . . . .
C16 C 0.5703(5) 0.7384(5) 0.2170(3) 0.0257(12) Uani 1 1 d . . . . .
C17 C 0.2671(5) 0.5207(5) 0.1721(2) 0.0213(11) Uani 1 1 d . . . . .
C34 C 0.0112(5) 0.1551(5) 0.4136(2) 0.0226(11) Uani 1 1 d . . . . .
H34A H 0.0414 0.1573 0.4586 0.027 Uiso 1 1 calc R . . . .
H34B H -0.0627 0.0723 0.3937 0.027 Uiso 1 1 calc R . . . .
C22 C 0.1658(5) 0.4021(5) 0.1664(2) 0.0263(12) Uani 1 1 d . . . . .
C50 C -0.1226(5) -0.2706(5) 0.2968(3) 0.0268(12) Uani 1 1 d . . . . .
C40 C 0.3772(5) 0.0660(5) 0.3269(2) 0.0218(11) Uani 1 1 d . . . . .
C51 C -0.0839(5) -0.2403(5) 0.3609(2) 0.0235(11) Uani 1 1 d . . . . .
C11 C 0.5076(5) 0.6867(5) 0.1546(3) 0.0270(12) Uani 1 1 d . . . . .
C18 C 0.2362(5) 0.6108(5) 0.2000(2) 0.0256(12) Uani 1 1 d . . . . .
C20 C 0.0269(5) 0.4697(6) 0.2158(3) 0.0311(13) Uani 1 1 d . . . . .
C39 C 0.4987(5) 0.1027(5) 0.3083(3) 0.0274(12) Uani 1 1 d . . . . .
C32 C 0.0028(5) 0.2903(5) 0.3458(3) 0.0271(12) Uani 1 1 d . . . . .
H32A H 0.0322 0.3798 0.3479 0.033 Uiso 1 1 calc R . . . .
H32B H -0.0741 0.2435 0.3092 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6724(5) 0.8563(5) 0.2400(3) 0.0313(13) Uani 1 1 d . . . . .
C21 C 0.0481(5) 0.3739(5) 0.1874(3) 0.0297(13) Uani 1 1 d . . . . .
C4 C 0.5800(5) 0.4794(5) 0.1161(3) 0.0285(13) Uani 1 1 d . . . . .
H4A H 0.6615 0.5582 0.1345 0.034 Uiso 1 1 calc R . . . .
H4B H 0.5492 0.4764 0.0711 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3045(5) 0.4968(5) 0.0616(2) 0.0283(13) Uani 1 1 d . . . . .
C38 C 0.5884(5) 0.2259(5) 0.3214(2) 0.0257(12) Uani 1 1 d . . . . .
C10 C 0.2687(5) 0.3834(5) 0.0225(3) 0.0298(13) Uani 1 1 d . . . . .
C19 C 0.1215(6) 0.5879(5) 0.2219(3) 0.0287(12) Uani 1 1 d . . . . .
C12 C 0.5632(6) 0.7646(6) 0.1148(3) 0.0369(14) Uani 1 1 d . . . . .
C33 C -0.0352(6) 0.2549(6) 0.4056(3) 0.0324(13) Uani 1 1 d . . . . .
H33A H -0.1338 0.2226 0.4014 0.039 Uiso 1 1 calc R . . . .
H33B H 0.0121 0.3263 0.4414 0.039 Uiso 1 1 calc R . . . .
C14 C 0.7201(6) 0.9298(5) 0.1985(3) 0.0399(16) Uani 1 1 d . . . . .
C6 C 0.2404(6) 0.5639(6) 0.0363(3) 0.0318(13) Uani 1 1 d . . . . .
C9 C 0.1831(6) 0.3435(6) -0.0360(3) 0.0358(14) Uani 1 1 d . . . . .
C7 C 0.1545(6) 0.5254(7) -0.0226(3) 0.0383(16) Uani 1 1 d . . . . .
C2 C 0.5743(6) 0.3476(5) 0.1882(3) 0.0292(13) Uani 1 1 d . . . . .
H2A H 0.5328 0.2583 0.1887 0.035 Uiso 1 1 calc R . . . .
H2B H 0.6560 0.3906 0.2229 0.035 Uiso 1 1 calc R . . . .
C8 C 0.1230(6) 0.4134(7) -0.0582(3) 0.0411(16) Uani 1 1 d . . . . .
C3 C 0.6090(6) 0.3690(6) 0.1250(3) 0.0355(14) Uani 1 1 d . . . . .
H3A H 0.7050 0.3890 0.1268 0.043 Uiso 1 1 calc R . . . .
H3B H 0.5510 0.2959 0.0911 0.043 Uiso 1 1 calc R . . . .
C30 C 0.3066(7) 0.5574(6) 0.4517(3) 0.0401(15) Uani 1 1 d . . . . .
H30A H 0.4021 0.5756 0.4682 0.048 Uiso 1 1 calc R . . . .
H30B H 0.2489 0.4695 0.4509 0.048 Uiso 1 1 calc R . . . .
C13 C 0.6652(6) 0.8829(6) 0.1354(3) 0.0434(16) Uani 1 1 d . . . . .
C28 C 0.1515(7) 0.6428(6) 0.4457(3) 0.0428(16) Uani 1 1 d . . . . .
H28A H 0.0655 0.5688 0.4415 0.051 Uiso 1 1 calc R . . . .
H28B H 0.1396 0.7179 0.4589 0.051 Uiso 1 1 calc R . . . .
C27 C 0.1984(7) 0.6447(6) 0.3856(3) 0.0387(15) Uani 1 1 d . . . . .
H27A H 0.1201 0.6004 0.3493 0.046 Uiso 1 1 calc R . . . .
H27B H 0.2477 0.7308 0.3809 0.046 Uiso 1 1 calc R . . . .
C29 C 0.2673(7) 0.6394(6) 0.4914(3) 0.0466(17) Uani 1 1 d . . . . .
H29A H 0.3431 0.7229 0.5073 0.056 Uiso 1 1 calc R . . . .
H29B H 0.2368 0.6040 0.5273 0.056 Uiso 1 1 calc R . . . .
B2 B 0.2056(5) 0.1058(5) 0.3899(3) 0.0175(11) Uani 1 1 d . . . . .
B1 B 0.3918(6) 0.5432(5) 0.1354(3) 0.0226(13) Uani 1 1 d . . . . .
C23 C 0.1447(13) 0.0248(10) 0.0828(5) 0.111(4) Uani 1 1 d . . . . .
H23A H 0.0517 -0.0163 0.0888 0.133 Uiso 1 1 calc R . . . .
H23B H 0.1544 0.0989 0.0656 0.133 Uiso 1 1 calc R . . . .
C26 C 0.3110(16) -0.0144(11) 0.1373(5) 0.137(6) Uani 1 1 d . . . . .
H26A H 0.2606 -0.0949 0.1483 0.164 Uiso 1 1 calc R . . . .
H26B H 0.4029 0.0268 0.1650 0.164 Uiso 1 1 calc R . . . .
C25 C 0.3171(15) -0.0321(10) 0.0669(6) 0.130(5) Uani 1 1 d . . . . .
H25A H 0.3827 0.0436 0.0569 0.156 Uiso 1 1 calc R . . . .
H25B H 0.3359 -0.1029 0.0535 0.156 Uiso 1 1 calc R . . . .
C24 C 0.1696(13) -0.0583(11) 0.0404(6) 0.117(4) Uani 1 1 d . . . . .
H24A H 0.1576 -0.0420 -0.0024 0.140 Uiso 1 1 calc R . . . .
H24B H 0.1075 -0.1452 0.0391 0.140 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
Na1 Na2 3.475(3) . ?
Na1 F16 2.810(4) . ?
Na1 F1 2.758(3) . ?
Na1 F24 2.523(4) 2_666 ?
Na1 O2 2.340(4) . ?
Na1 O1 2.258(4) . ?
Na1 O4 2.380(5) . ?
Na2 F26 2.397(3) . ?
Na2 F11 2.606(4) . ?
Na2 O2 2.244(4) . ?
Na2 O1 2.301(4) . ?
Na2 O3 2.287(5) . ?
Na2 C1 3.100(5) . ?
F21 C46 1.359(6) . ?
F16 C36 1.352(6) . ?
F25 C42 1.364(5) . ?
F22 C45 1.349(5) . ?
F26 C48 1.370(5) . ?
F30 C52 1.355(6) . ?
F1 C16 1.356(6) . ?
F20 C40 1.348(6) . ?
F11 C22 1.362(6) . ?
F24 Na1 2.523(4) 2_666 ?
F24 C43 1.347(6) . ?
F23 C44 1.334(6) . ?
F17 C37 1.340(6) . ?
F6 C10 1.356(6) . ?
F15 C18 1.363(6) . ?
F29 C51 1.341(5) . ?
F2 C15 1.347(7) . ?
F27 C49 1.324(6) . ?
F28 C50 1.359(6) . ?
F19 C39 1.352(6) . ?
F12 C21 1.335(6) . ?
F14 C19 1.354(6) . ?
F18 C38 1.352(5) . ?
O2 C31 1.255(6) . ?
F10 C6 1.341(7) . ?
F13 C20 1.347(6) . ?
O1 C1 1.264(6) . ?
F5 C12 1.365(7) . ?
F9 C7 1.361(7) . ?
F7 C9 1.358(7) . ?
O4 C30 1.472(7) . ?
O4 C27 1.460(7) . ?
N2 C31 1.342(6) . ?
N2 C34 1.481(6) . ?
N2 B2 1.562(7) . ?
F3 C14 1.340(7) . ?
F8 C8 1.352(6) . ?
F4 C13 1.348(7) . ?
N1 C1 1.332(6) . ?
N1 C4 1.493(6) . ?
N1 B1 1.551(7) . ?
C46 C41 1.397(7) . ?
C46 C45 1.373(7) . ?
C35 C36 1.384(7) . ?
C35 C40 1.390(7) . ?
C35 B2 1.672(7) . ?
C41 C42 1.382(7) . ?
C41 B2 1.658(7) . ?
C47 C48 1.392(7) . ?
C47 C52 1.385(7) . ?
C47 B2 1.644(7) . ?
C31 C32 1.516(7) . ?
C45 C44 1.382(7) . ?
C44 C43 1.379(7) . ?
O3 C23 1.463(11) . ?
O3 C26 1.417(12) . ?
C42 C43 1.383(7) . ?
C48 C49 1.382(7) . ?
C36 C37 1.386(7) . ?
C52 C51 1.391(7) . ?
C1 C2 1.506(8) . ?
C37 C38 1.365(8) . ?
C49 C50 1.383(7) . ?
C16 C11 1.381(8) . ?
C16 C15 1.379(8) . ?
C17 C22 1.393(7) . ?
C17 C18 1.384(8) . ?
C17 B1 1.669(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.518(7) . ?
C22 C21 1.390(7) . ?
C50 C51 1.370(8) . ?
C40 C39 1.392(7) . ?
C11 C12 1.395(7) . ?
C11 B1 1.637(8) . ?
C18 C19 1.378(8) . ?
C20 C21 1.379(8) . ?
C20 C19 1.362(8) . ?
C39 C38 1.377(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(7) . ?
C15 C14 1.375(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.530(8) . ?
C5 C10 1.397(8) . ?
C5 C6 1.396(8) . ?
C5 B1 1.657(8) . ?
C10 C9 1.375(8) . ?
C12 C13 1.377(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C14 C13 1.375(9) . ?
C6 C7 1.382(8) . ?
C9 C8 1.368(9) . ?
C7 C8 1.361(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.493(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.506(9) . ?
C28 C29 1.526(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.436(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.563(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.539(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 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
F16 Na1 Na2 78.27(9) . . ?
F1 Na1 Na2 114.66(10) . . ?
F1 Na1 F16 132.49(12) . . ?
F24 Na1 Na2 139.82(11) 2_666 . ?
F24 Na1 F16 77.47(11) 2_666 . ?
F24 Na1 F1 63.65(10) 2_666 . ?
O2 Na1 Na2 39.67(10) . . ?
O2 Na1 F16 64.59(11) . . ?
O2 Na1 F1 151.59(14) . . ?
O2 Na1 F24 141.42(14) . 2_666 ?
O2 Na1 O4 94.28(15) . . ?
O1 Na1 Na2 40.81(10) . . ?
O1 Na1 F16 95.25(13) . . ?
O1 Na1 F1 75.78(12) . . ?
O1 Na1 F24 111.04(14) . 2_666 ?
O1 Na1 O2 80.44(14) . . ?
O1 Na1 O4 173.14(17) . . ?
O4 Na1 Na2 133.62(13) . . ?
O4 Na1 F16 86.34(13) . . ?
O4 Na1 F1 108.01(14) . . ?
O4 Na1 F24 75.82(13) . 2_666 ?
F26 Na2 Na1 124.61(11) . . ?
F26 Na2 F11 131.34(14) . . ?
F26 Na2 C1 163.44(16) . . ?
F11 Na2 Na1 80.06(9) . . ?
F11 Na2 C1 63.02(12) . . ?
O2 Na2 Na1 41.75(10) . . ?
O2 Na2 F26 84.65(13) . . ?
O2 Na2 F11 98.29(13) . . ?
O2 Na2 O1 81.59(14) . . ?
O2 Na2 O3 169.97(19) . . ?
O2 Na2 C1 102.53(15) . . ?
O1 Na2 Na1 39.88(10) . . ?
O1 Na2 F26 157.35(15) . . ?
O1 Na2 F11 68.80(12) . . ?
O1 Na2 C1 21.14(13) . . ?
O3 Na2 Na1 148.14(15) . . ?
O3 Na2 F26 86.21(16) . . ?
O3 Na2 F11 84.71(16) . . ?
O3 Na2 O1 108.37(17) . . ?
O3 Na2 C1 87.37(17) . . ?
C1 Na2 Na1 60.78(12) . . ?
C36 F16 Na1 104.1(3) . . ?
C48 F26 Na2 160.8(3) . . ?
C16 F1 Na1 158.4(3) . . ?
C22 F11 Na2 108.3(3) . . ?
C43 F24 Na1 136.3(3) . 2_666 ?
Na2 O2 Na1 98.58(15) . . ?
C31 O2 Na1 126.0(3) . . ?
C31 O2 Na2 134.7(3) . . ?
Na1 O1 Na2 99.31(15) . . ?
C1 O1 Na1 141.6(3) . . ?
C1 O1 Na2 117.8(3) . . ?
C30 O4 Na1 117.1(3) . . ?
C27 O4 Na1 134.3(3) . . ?
C27 O4 C30 107.2(5) . . ?
C31 N2 C34 109.8(4) . . ?
C31 N2 B2 131.7(4) . . ?
C34 N2 B2 116.8(4) . . ?
C1 N1 C4 109.5(4) . . ?
C1 N1 B1 132.5(4) . . ?
C4 N1 B1 117.3(4) . . ?
F21 C46 C41 119.2(4) . . ?
F21 C46 C45 115.6(4) . . ?
C45 C46 C41 125.2(5) . . ?
C36 C35 C40 114.0(4) . . ?
C36 C35 B2 121.2(4) . . ?
C40 C35 B2 124.1(4) . . ?
C46 C41 B2 120.3(4) . . ?
C42 C41 C46 112.2(4) . . ?
C42 C41 B2 127.2(4) . . ?
C48 C47 B2 120.6(4) . . ?
C52 C47 C48 112.5(4) . . ?
C52 C47 B2 126.6(5) . . ?
O2 C31 N2 126.4(4) . . ?
O2 C31 C32 123.3(4) . . ?
N2 C31 C32 110.3(4) . . ?
F22 C45 C46 120.7(5) . . ?
F22 C45 C44 119.6(4) . . ?
C46 C45 C44 119.7(5) . . ?
F23 C44 C45 120.3(4) . . ?
F23 C44 C43 121.7(5) . . ?
C43 C44 C45 118.0(4) . . ?
C23 O3 Na2 119.2(6) . . ?
C26 O3 Na2 134.3(5) . . ?
C26 O3 C23 105.7(7) . . ?
F25 C42 C41 120.6(4) . . ?
F25 C42 C43 114.2(4) . . ?
C41 C42 C43 125.1(4) . . ?
F26 C48 C47 119.5(4) . . ?
F26 C48 C49 114.6(4) . . ?
C49 C48 C47 125.9(4) . . ?
F16 C36 C35 120.5(4) . . ?
F16 C36 C37 115.1(4) . . ?
C35 C36 C37 124.4(5) . . ?
F30 C52 C47 120.4(4) . . ?
F30 C52 C51 114.9(4) . . ?
C47 C52 C51 124.7(5) . . ?
O1 C1 Na2 41.0(2) . . ?
O1 C1 N1 125.9(5) . . ?
O1 C1 C2 123.0(5) . . ?
N1 C1 Na2 127.4(3) . . ?
N1 C1 C2 111.1(5) . . ?
C2 C1 Na2 103.8(3) . . ?
F17 C37 C36 120.8(5) . . ?
F17 C37 C38 119.9(4) . . ?
C38 C37 C36 119.3(5) . . ?
F27 C49 C48 121.9(5) . . ?
F27 C49 C50 120.6(5) . . ?
C48 C49 C50 117.5(5) . . ?
F24 C43 C44 119.6(4) . . ?
F24 C43 C42 120.6(4) . . ?
C44 C43 C42 119.7(5) . . ?
F1 C16 C11 118.9(5) . . ?
F1 C16 C15 115.6(5) . . ?
C15 C16 C11 125.4(5) . . ?
C22 C17 B1 120.3(5) . . ?
C18 C17 C22 112.2(5) . . ?
C18 C17 B1 126.4(5) . . ?
N2 C34 H34A 110.8 . . ?
N2 C34 H34B 110.8 . . ?
N2 C34 C33 104.9(4) . . ?
H34A C34 H34B 108.8 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
F11 C22 C17 120.2(5) . . ?
F11 C22 C21 114.5(5) . . ?
C21 C22 C17 125.3(5) . . ?
F28 C50 C49 119.6(5) . . ?
F28 C50 C51 120.0(5) . . ?
C51 C50 C49 120.4(5) . . ?
F20 C40 C35 122.2(4) . . ?
F20 C40 C39 114.6(5) . . ?
C35 C40 C39 123.3(5) . . ?
F29 C51 C52 120.7(5) . . ?
F29 C51 C50 120.5(5) . . ?
C50 C51 C52 118.8(4) . . ?
C16 C11 C12 112.8(5) . . ?
C16 C11 B1 118.8(4) . . ?
C12 C11 B1 128.1(5) . . ?
F15 C18 C17 120.9(5) . . ?
F15 C18 C19 114.3(5) . . ?
C19 C18 C17 124.8(5) . . ?
F13 C20 C21 120.2(5) . . ?
F13 C20 C19 120.8(5) . . ?
C19 C20 C21 119.0(5) . . ?
F19 C39 C40 120.4(5) . . ?
F19 C39 C38 119.9(5) . . ?
C38 C39 C40 119.7(5) . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 C31 104.0(4) . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
F2 C15 C16 121.9(5) . . ?
F2 C15 C14 119.3(5) . . ?
C14 C15 C16 118.8(6) . . ?
F12 C21 C22 120.9(5) . . ?
F12 C21 C20 120.6(5) . . ?
C20 C21 C22 118.5(5) . . ?
N1 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
N1 C4 C3 104.3(4) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C10 C5 B1 126.0(5) . . ?
C6 C5 C10 113.2(5) . . ?
C6 C5 B1 120.0(5) . . ?
F18 C38 C37 121.1(5) . . ?
F18 C38 C39 119.6(5) . . ?
C37 C38 C39 119.3(5) . . ?
F6 C10 C5 121.0(5) . . ?
F6 C10 C9 115.3(5) . . ?
C9 C10 C5 123.6(5) . . ?
F14 C19 C18 120.4(5) . . ?
F14 C19 C20 119.3(5) . . ?
C20 C19 C18 120.2(5) . . ?
F5 C12 C11 119.8(5) . . ?
F5 C12 C13 116.2(5) . . ?
C13 C12 C11 123.9(6) . . ?
C34 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 C34 103.1(4) . . ?
C32 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
F3 C14 C15 119.8(6) . . ?
F3 C14 C13 121.3(5) . . ?
C13 C14 C15 118.9(5) . . ?
F10 C6 C5 119.0(5) . . ?
F10 C6 C7 117.1(5) . . ?
C7 C6 C5 123.9(6) . . ?
F7 C9 C10 119.6(6) . . ?
F7 C9 C8 120.0(5) . . ?
C8 C9 C10 120.4(6) . . ?
F9 C7 C6 119.8(6) . . ?
C8 C7 F9 120.1(5) . . ?
C8 C7 C6 120.0(6) . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
C1 C2 C3 104.1(4) . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
F8 C8 C9 120.8(6) . . ?
F8 C8 C7 120.4(6) . . ?
C7 C8 C9 118.8(5) . . ?
C4 C3 C2 102.1(5) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
O4 C30 H30A 110.5 . . ?
O4 C30 H30B 110.5 . . ?
O4 C30 C29 106.0(5) . . ?
H30A C30 H30B 108.7 . . ?
C29 C30 H30A 110.5 . . ?
C29 C30 H30B 110.5 . . ?
F4 C13 C12 120.5(6) . . ?
F4 C13 C14 119.5(5) . . ?
C14 C13 C12 120.0(5) . . ?
H28A C28 H28B 109.2 . . ?
C27 C28 H28A 111.3 . . ?
C27 C28 H28B 111.3 . . ?
C27 C28 C29 102.2(5) . . ?
C29 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
O4 C27 C28 107.4(5) . . ?
O4 C27 H27A 110.2 . . ?
O4 C27 H27B 110.2 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C30 C29 C28 102.3(5) . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
N2 B2 C35 115.2(4) . . ?
N2 B2 C41 110.9(4) . . ?
N2 B2 C47 102.3(4) . . ?
C41 B2 C35 101.2(4) . . ?
C47 B2 C35 113.6(4) . . ?
C47 B2 C41 114.3(4) . . ?
N1 B1 C17 115.1(4) . . ?
N1 B1 C11 104.3(4) . . ?
N1 B1 C5 110.4(5) . . ?
C11 B1 C17 112.0(5) . . ?
C11 B1 C5 115.3(4) . . ?
C5 B1 C17 100.1(4) . . ?
O3 C23 H23A 110.0 . . ?
O3 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C24 C23 O3 108.3(10) . . ?
C24 C23 H23A 110.0 . . ?
C24 C23 H23B 110.0 . . ?
O3 C26 H26A 110.9 . . ?
O3 C26 H26B 110.9 . . ?
O3 C26 C25 104.3(8) . . ?
H26A C26 H26B 108.9 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
C26 C25 H25A 112.6 . . ?
C26 C25 H25B 112.6 . . ?
H25A C25 H25B 110.1 . . ?
C24 C25 C26 95.9(10) . . ?
C24 C25 H25A 112.6 . . ?
C24 C25 H25B 112.6 . . ?
C23 C24 C25 104.8(9) . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?

_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_solve_a
_database_code_depnum_ccdc_archive 'CCDC 1919821'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), 2(C62 H40 B2 F30 N3 Na O3)'
_chemical_formula_sum            'C126 H84 B4 Cl4 F60 N6 Na2 O6'
_chemical_formula_weight         3149.01
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   33.184(3)
_cell_length_b                   15.7566(14)
_cell_length_c                   26.172(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.217(2)
_cell_angle_gamma                90
_cell_volume                     12922(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.58
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0549 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.9091. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.108
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            118693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.931
_diffrn_reflns_theta_min         1.300
_diffrn_ambient_temperature      100.04
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18582
_reflns_number_total             30809
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1925
_refine_ls_number_reflns         30809
_refine_ls_number_restraints     149
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0933
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1259P)²+40.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Rigid bond restraints
 C84, C83, C86, C85
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C76, C77, C78
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C45, C46, F1, C47, F2, C48, F3, C49, F4, C50, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C75 \\sim C76 \\sim C77 \\sim C78: within 1.7A with sigma of 0.001 and sigma
for terminal atoms of 0.08
C85 \\sim C86 \\sim O5 \\sim C83 \\sim C84: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
C45 \\sim C46 \\sim F1 \\sim C47 \\sim C48 \\sim F2 \\sim F3 \\sim F4 \\sim C49
\\sim C50 \\sim F5: within 1.7A with sigma of 0.01 and sigma for terminal atoms
of 0.08
4. Others
 Sof(H83C)=Sof(H83D)=Sof(H85C)=Sof(H85D)=Sof(C84A)=Sof(H84C)=Sof(H84D)=1-FVAR(1)
 Sof(H83A)=Sof(H83B)=Sof(H85A)=Sof(H85B)=Sof(C84)=Sof(H84A)=Sof(H84B)=FVAR(1)
 Sof(H75C)=Sof(H75D)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C76A)=Sof(H76C)=
 Sof(H76D)=Sof(C77A)=Sof(H77C)=Sof(H77D)=1-FVAR(2)
 Sof(H75A)=Sof(H75B)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C77)=Sof(H77A)=Sof(H77B)=FVAR(2)
 Sof(H11C)=Sof(H11D)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C12A)=Sof(H12C)=
 Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=1-FVAR(3)
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(C13)=Sof(H13A)=Sof(H13B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C11(H11A,H11B), C11(H11C,
 H11D), C79(H79A,H79B), C75(H75A,H75B), C75(H75C,H75D), C81(H81A,H81B),
 C80(H80A,H80B), C25(H25A,H25B), C26(H26A,H26B), C64(H64A,H64B), C23(H23A,H23B),
  C19(H19A,H19B), C88(H88A,H88B), C87(H87A,H87B), C24(H24A,H24B), C90(H90A,
 H90B), C63(H63A,H63B), C22(H22A,H22B), C89(H89A,H89B), C12(H12A,H12B),
 C83(H83A,H83B), C83(H83C,H83D), C76(H76A,H76B), C13(H13A,H13B), C20(H20A,H20B),
  C21(H21A,H21B), C77(H77A,H77B), C86(H86A,H86B), C85(H85A,H85B), C85(H85C,
 H85D), C84(H84A,H84B), C84A(H84C,H84D), C76A(H76C,H76D), C77A(H77C,H77D),
 C12A(H12C,H12D), C13A(H13C,H13D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C66(H66), C65(H65), C73(H73), C9(H9), C72(H72), C5(H5),
 C6(H6), C8(H8), C69(H69), C70(H70)
5.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C82(H82A,H82B,H82C), C14(H14A,H14B,H14C), C14(H14D,H14E,
 H14F), C78(H78A,H78B,H78C), C78(H78D,H78E,H78F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl3 Cl 0.75893(5) 0.51350(11) 0.22575(8) 0.0622(4) Uani 1 1 d . . . . .
Cl4 Cl 0.76923(6) 0.35215(12) 0.17844(10) 0.0788(6) Uani 1 1 d . . . . .
Na1 Na 0.95906(6) 1.05658(12) 0.80076(7) 0.0377(5) Uani 1 1 d . . . . .
Cl2 Cl 0.73839(6) 0.48985(13) 0.75402(11) 0.0915(7) Uani 1 1 d . . . . .
Cl1 Cl 0.73336(7) 0.64531(13) 0.81096(12) 0.1003(8) Uani 1 1 d . . . . .
F30 F 0.92126(7) 0.70225(15) 0.59600(9) 0.0219(5) Uani 1 1 d . . . . .
F40 F 0.58263(7) 0.29092(14) 0.39585(9) 0.0214(5) Uani 1 1 d . . . . .
F50 F 0.53408(8) 0.36560(15) 0.28215(9) 0.0249(5) Uani 1 1 d . . . . .
F31 F 0.64183(8) 0.41540(15) 0.45650(9) 0.0254(5) Uani 1 1 d . . . . .
F10 F 0.85888(8) 0.60202(15) 0.79040(9) 0.0255(5) Uani 1 1 d . . . . .
Na2 Na 0.53809(7) -0.05714(13) 0.19189(8) 0.0487(6) Uani 1 1 d . . . . .
F45 F 0.64282(7) 0.39546(15) 0.20005(10) 0.0258(5) Uani 1 1 d . . . . .
F12 F 0.97166(8) 0.63613(15) 0.71696(9) 0.0257(5) Uani 1 1 d . . . . .
F16 F 0.86427(7) 0.57441(15) 0.53725(9) 0.0255(5) Uani 1 1 d . . . . .
F56 F 0.68228(8) 0.06644(15) 0.45346(10) 0.0286(6) Uani 1 1 d . . . . .
F26 F 0.80123(8) 0.80739(16) 0.45495(9) 0.0285(6) Uani 1 1 d . . . . .
F21 F 0.75747(8) 0.69533(16) 0.60298(10) 0.0311(6) Uani 1 1 d . . . . .
F36 F 0.70191(8) 0.17886(16) 0.53507(9) 0.0292(6) Uani 1 1 d . . . . .
F25 F 0.81982(7) 0.92139(15) 0.53584(10) 0.0275(6) Uani 1 1 d . . . . .
F32 F 0.67755(9) 0.53152(17) 0.53090(10) 0.0357(6) Uani 1 1 d . . . . .
F60 F 0.74522(8) 0.29044(16) 0.38544(11) 0.0331(6) Uani 1 1 d . . . . .
F41 F 0.49495(8) 0.35528(19) 0.16740(10) 0.0361(7) Uani 1 1 d . . . . .
F46 F 0.55090(9) 0.09657(16) 0.21085(10) 0.0351(6) Uani 1 1 d . . . . .
F20 F 0.72934(8) 0.71087(17) 0.48760(10) 0.0341(6) Uani 1 1 d . . . . .
F35 F 0.77498(8) 0.27298(17) 0.50070(11) 0.0371(7) Uani 1 1 d . . . . .
F39 F 0.53223(8) 0.24091(18) 0.44945(11) 0.0351(6) Uani 1 1 d . . . . .
F44 F 0.62530(9) 0.52677(17) 0.13295(11) 0.0349(6) Uani 1 1 d . . . . .
F17 F 0.83093(9) 0.45455(16) 0.46496(10) 0.0361(6) Uani 1 1 d . . . . .
F57 F 0.73879(9) -0.03952(16) 0.43860(11) 0.0379(7) Uani 1 1 d . . . . .
F24 F 0.76255(8) 1.02616(16) 0.54989(11) 0.0371(7) Uani 1 1 d . . . . .
F33 F 0.76103(10) 0.51563(19) 0.59448(10) 0.0438(8) Uani 1 1 d . . . . .
F29 F 0.97122(8) 0.7489(2) 0.54110(11) 0.0391(7) Uani 1 1 d . . . . .
F11 F 0.94715(9) 0.90729(17) 0.77825(10) 0.0363(6) Uani 1 1 d . . . . .
F18 F 0.74772(10) 0.46501(19) 0.39950(10) 0.0442(8) Uani 1 1 d . . . . .
F37 F 0.65012(9) 0.13266(19) 0.58951(10) 0.0404(7) Uani 1 1 d . . . . .
F19 F 0.69765(9) 0.5921(2) 0.41534(11) 0.0459(8) Uani 1 1 d . . . . .
F34 F 0.80890(9) 0.3876(2) 0.57450(11) 0.0475(8) Uani 1 1 d . . . . .
F49 F 0.48070(9) 0.2979(2) 0.32673(11) 0.0404(7) Uani 1 1 d . . . . .
F27 F 0.85294(9) 0.85285(19) 0.39991(10) 0.0402(7) Uani 1 1 d . . . . .
F9 F 0.87779(10) 0.47644(18) 0.86167(11) 0.0424(7) Uani 1 1 d . . . . .
F22 F 0.70185(9) 0.8046(2) 0.62062(13) 0.0488(8) Uani 1 1 d . . . . .
F1 F 0.82112(9) 0.74954(19) 0.74138(13) 0.0442(7) Uani 1 1 d . U . . .
F55 F 0.67728(9) 0.24143(18) 0.23891(14) 0.0450(8) Uani 1 1 d . . . . .
F43 F 0.54266(10) 0.5725(2) 0.08038(12) 0.0455(8) Uani 1 1 d . . . . .
F6 F 1.00630(8) 0.6625(2) 0.83410(10) 0.0451(8) Uani 1 1 d . . . . .
F13 F 1.02781(9) 0.7038(2) 0.67654(12) 0.0425(7) Uani 1 1 d . . . . .
F38 F 0.56448(9) 0.1605(2) 0.54697(12) 0.0453(8) Uani 1 1 d . . . . .
F51 F 0.53342(10) 0.20716(19) 0.12720(11) 0.0440(7) Uani 1 1 d . . . . .
F47 F 0.49408(10) 0.03293(18) 0.25005(13) 0.0485(8) Uani 1 1 d . . . . .
F59 F 0.79932(10) 0.1795(2) 0.36609(15) 0.0514(8) Uani 1 1 d . . . . .
F15 F 1.00635(10) 0.97094(18) 0.74353(12) 0.0460(8) Uani 1 1 d . . . . .
F42 F 0.47906(9) 0.4833(2) 0.09824(12) 0.0521(9) Uani 1 1 d . . . . .
F23 F 0.70258(9) 0.9706(2) 0.59188(14) 0.0495(8) Uani 1 1 d . . . . .
F58 F 0.79814(10) 0.0140(2) 0.39479(14) 0.0510(8) Uani 1 1 d . . . . .
F28 F 0.93876(10) 0.8246(2) 0.44268(12) 0.0486(8) Uani 1 1 d . . . . .
F48 F 0.45759(9) 0.1314(2) 0.30925(13) 0.0526(9) Uani 1 1 d . . . . .
F5 F 0.95973(12) 0.8059(2) 0.86406(11) 0.0518(9) Uani 1 1 d . U . . .
F14 F 1.04747(9) 0.8719(2) 0.69029(13) 0.0513(9) Uani 1 1 d . . . . .
N2 N 0.88584(10) 0.69256(19) 0.70653(12) 0.0158(6) Uani 1 1 d . . . . .
N5 N 0.61744(10) 0.30427(19) 0.28478(12) 0.0160(6) Uani 1 1 d . . . . .
N1 N 0.84734(10) 0.69456(19) 0.61964(12) 0.0156(6) Uani 1 1 d . . . . .
O1 O 0.92426(10) 1.12172(19) 0.72167(13) 0.0314(7) Uani 1 1 d . . . . .
F7 F 1.02342(10) 0.5432(3) 0.90851(12) 0.0656(12) Uani 1 1 d . . . . .
N4 N 0.65649(10) 0.29674(19) 0.37163(12) 0.0172(7) Uani 1 1 d . . . . .
F8 F 0.96061(12) 0.4446(2) 0.92238(13) 0.0631(11) Uani 1 1 d . . . . .
O3 O 1.01278(11) 1.0051(2) 0.87333(13) 0.0387(8) Uani 1 1 d . . . . .
O4 O 0.57661(12) -0.1279(2) 0.26755(16) 0.0490(10) Uani 1 1 d . . . . .
O6 O 0.48140(12) -0.0061(2) 0.12195(14) 0.0451(9) Uani 1 1 d . . . . .
N3 N 0.87961(12) 1.1620(2) 0.64069(15) 0.0269(8) Uani 1 1 d . . . . .
F54 F 0.70249(15) 0.1648(2) 0.1650(2) 0.0907(16) Uani 1 1 d . . . . .
C67 C 0.63412(11) 0.2515(2) 0.32767(14) 0.0152(7) Uani 1 1 d . . . . .
C3 C 0.86886(11) 0.7424(2) 0.66255(14) 0.0147(7) Uani 1 1 d . . . . .
F52 F 0.55955(16) 0.1290(2) 0.05340(14) 0.0814(14) Uani 1 1 d . . . . .
N6 N 0.62225(12) -0.1680(2) 0.34740(16) 0.0314(9) Uani 1 1 d . . . . .
C2 C 0.85099(12) 0.6117(2) 0.63700(15) 0.0172(8) Uani 1 1 d . . . . .
H2 H 0.838895 0.563730 0.615415 0.021 Uiso 1 1 calc R . . . .
O2 O 0.90718(14) 1.0785(3) 0.84161(16) 0.0566(11) Uani 1 1 d . . . . .
C1 C 0.87462(12) 0.6102(2) 0.68977(15) 0.0174(8) Uani 1 1 d . . . . .
H1 H 0.882282 0.560877 0.711747 0.021 Uiso 1 1 calc R . . . .
C66 C 0.62997(12) 0.3852(2) 0.30330(15) 0.0180(8) Uani 1 1 d . . . . .
H66 H 0.622773 0.435727 0.282519 0.022 Uiso 1 1 calc R . . . .
C65 C 0.65415(12) 0.3804(2) 0.35585(15) 0.0190(8) Uani 1 1 d . . . . .
H65 H 0.667345 0.426895 0.378209 0.023 Uiso 1 1 calc R . . . .
C62 C 0.90068(14) 0.5864(3) 0.81638(15) 0.0221(9) Uani 1 1 d . . . . .
C4 C 0.87345(12) 0.8361(2) 0.66218(15) 0.0168(8) Uani 1 1 d . . . . .
C110 C 0.60150(13) 0.4166(2) 0.17730(15) 0.0201(8) Uani 1 1 d . . . . .
C109 C 0.57068(13) 0.3692(2) 0.18951(14) 0.0179(8) Uani 1 1 d . . . . .
C97 C 0.64515(13) 0.2307(2) 0.46022(15) 0.0206(8) Uani 1 1 d . . . . .
C38 C 0.90203(13) 0.7430(3) 0.54839(15) 0.0222(8) Uani 1 1 d . . . . .
C68 C 0.62847(12) 0.1576(2) 0.32627(15) 0.0172(8) Uani 1 1 d . . . . .
C40 C 0.82221(13) 0.5805(3) 0.50945(15) 0.0222(9) Uani 1 1 d . . . . .
C39 C 0.79900(13) 0.6481(3) 0.51892(15) 0.0210(8) Uani 1 1 d . . . . .
C116 C 0.52508(13) 0.2831(3) 0.27202(16) 0.0234(9) Uani 1 1 d . . . . .
F2 F 0.78766(15) 0.8298(3) 0.8060(2) 0.0946(16) Uani 1 1 d . U . . .
C73 C 0.59711(13) 0.1215(2) 0.34426(16) 0.0202(8) Uani 1 1 d . . . . .
H73 H 0.580202 0.156846 0.358554 0.024 Uiso 1 1 calc R . . . .
C41 C 0.80598(15) 0.5174(3) 0.47108(16) 0.0251(9) Uani 1 1 d . . . . .
C32 C 0.79009(13) 0.8869(3) 0.55442(16) 0.0237(9) Uani 1 1 d . . . . .
C102 C 0.60172(13) 0.2479(3) 0.44272(15) 0.0215(8) Uani 1 1 d . . . . .
C57 C 0.93119(13) 0.6364(3) 0.80567(14) 0.0209(8) Uani 1 1 d . . . . .
C9 C 0.84652(13) 0.8893(2) 0.67794(16) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.823531 0.866116 0.687451 0.026 Uiso 1 1 calc R . . . .
C72 C 0.59050(13) 0.0344(2) 0.34138(17) 0.0245(9) Uani 1 1 d . . . . .
H72 H 0.568689 0.010514 0.352974 0.029 Uiso 1 1 calc R . . . .
C92 C 0.68397(13) 0.4059(3) 0.48368(15) 0.0232(9) Uani 1 1 d . . . . .
C34 C 0.84370(13) 0.7950(3) 0.47841(16) 0.0242(9) Uani 1 1 d . . . . .
C33 C 0.85855(13) 0.7585(3) 0.53038(15) 0.0199(8) Uani 1 1 d . . . . .
C5 C 0.90570(12) 0.8720(2) 0.64564(15) 0.0200(8) Uani 1 1 d . . . . .
H5 H 0.923305 0.836382 0.632662 0.024 Uiso 1 1 calc R . . . .
C7 C 0.88640(13) 1.0116(2) 0.66564(17) 0.0231(9) Uani 1 1 d . . . . .
C93 C 0.70136(15) 0.4672(3) 0.52331(16) 0.0271(10) Uani 1 1 d . . . . .
C27 C 0.79073(12) 0.8011(3) 0.56617(16) 0.0221(8) Uani 1 1 d . . . . .
F4 F 0.92509(19) 0.8882(3) 0.92836(16) 0.0989(17) Uani 1 1 d . U . . .
C51 C 0.95704(13) 0.7659(3) 0.75172(15) 0.0216(8) Uani 1 1 d . . . . .
C98 C 0.65973(13) 0.1927(3) 0.51159(17) 0.0255(9) Uani 1 1 d . . . . .
C28 C 0.76013(13) 0.7775(3) 0.58958(17) 0.0259(9) Uani 1 1 d . . . . .
C111 C 0.59348(15) 0.4848(3) 0.14181(17) 0.0253(9) Uani 1 1 d . . . . .
C113 C 0.52005(14) 0.4620(3) 0.12467(17) 0.0303(10) Uani 1 1 d . . . . .
C91 C 0.70607(13) 0.3378(3) 0.47221(15) 0.0223(9) Uani 1 1 d . . . . .
C71 C 0.61549(13) -0.0175(2) 0.32176(18) 0.0276(10) Uani 1 1 d . . . . .
C115 C 0.54449(13) 0.2367(3) 0.24164(15) 0.0221(9) Uani 1 1 d . . . . .
C35 C 0.86940(15) 0.8176(3) 0.44892(17) 0.0297(10) Uani 1 1 d . . . . .
C96 C 0.74867(14) 0.3350(3) 0.50487(16) 0.0278(10) Uani 1 1 d . . . . .
C108 C 0.71167(13) 0.0999(3) 0.43423(16) 0.0243(9) Uani 1 1 d . . . . .
C112 C 0.55182(16) 0.5071(3) 0.11515(16) 0.0292(10) Uani 1 1 d . . . . .
C6 C 0.91227(13) 0.9591(2) 0.64797(16) 0.0226(8) Uani 1 1 d . . . . .
H6 H 0.934667 0.982631 0.637350 0.027 Uiso 1 1 calc R . . . .
C99 C 0.63378(15) 0.1692(3) 0.54076(17) 0.0300(10) Uani 1 1 d . . . . .
C42 C 0.76422(16) 0.5223(3) 0.43830(16) 0.0324(11) Uani 1 1 d . . . . .
C101 C 0.57445(13) 0.2239(3) 0.47008(17) 0.0271(9) Uani 1 1 d . . . . .
C8 C 0.85306(13) 0.9771(3) 0.67989(17) 0.0247(9) Uani 1 1 d . . . . .
H8 H 0.834612 1.013325 0.691018 0.030 Uiso 1 1 calc R . . . .
C52 C 0.97922(13) 0.7197(3) 0.72507(16) 0.0251(9) Uani 1 1 d . . . . .
C44 C 0.75666(14) 0.6483(3) 0.48521(16) 0.0279(10) Uani 1 1 d . . . . .
C31 C 0.76144(14) 0.9437(3) 0.56226(18) 0.0295(10) Uani 1 1 d . . . . .
C53 C 1.00946(14) 0.7535(3) 0.70425(17) 0.0304(10) Uani 1 1 d . . . . .
C103 C 0.71169(13) 0.1865(3) 0.42270(16) 0.0244(9) Uani 1 1 d . . . . .
C43 C 0.73954(14) 0.5868(3) 0.44604(17) 0.0324(11) Uani 1 1 d . . . . .
C69 C 0.65408(13) 0.1051(2) 0.30756(18) 0.0250(9) Uani 1 1 d . . . . .
H69 H 0.676101 0.128785 0.296262 0.030 Uiso 1 1 calc R . . . .
C70 C 0.64749(14) 0.0171(3) 0.3053(2) 0.0307(10) Uani 1 1 d . . . . .
H70 H 0.665054 -0.018814 0.292452 0.037 Uiso 1 1 calc R . . . .
C114 C 0.52916(14) 0.3952(3) 0.16092(16) 0.0246(9) Uani 1 1 d . . . . .
C95 C 0.76715(15) 0.3941(3) 0.54505(17) 0.0334(11) Uani 1 1 d . . . . .
C55 C 0.99906(15) 0.8865(3) 0.73860(19) 0.0348(11) Uani 1 1 d . . . . .
C119 C 0.50255(15) 0.1177(3) 0.25596(18) 0.0315(11) Uani 1 1 d . . . . .
C37 C 0.92917(13) 0.7650(3) 0.52060(18) 0.0280(10) Uani 1 1 d . . . . .
C104 C 0.74184(14) 0.2086(3) 0.39872(18) 0.0288(10) Uani 1 1 d . . . . .
F53 F 0.6440(2) 0.1075(3) 0.0705(2) 0.1082(19) Uani 1 1 d . . . . .
C61 C 0.90933(16) 0.5214(3) 0.85446(17) 0.0310(10) Uani 1 1 d . . . . .
C10 C 0.89812(13) 1.1038(3) 0.67732(17) 0.0236(9) Uani 1 1 d . . . . .
C45 C 0.89280(16) 0.7784(3) 0.79812(18) 0.0306(9) Uani 1 1 d . U . . .
C29 C 0.73117(14) 0.8326(3) 0.59868(19) 0.0336(11) Uani 1 1 d . . . . .
C121 C 0.60374(16) 0.2235(3) 0.18843(18) 0.0302(10) Uani 1 1 d . . . . .
C56 C 0.96827(14) 0.8511(3) 0.75694(17) 0.0290(10) Uani 1 1 d . . . . .
C30 C 0.73125(14) 0.9160(3) 0.5847(2) 0.0334(11) Uani 1 1 d . . . . .
C94 C 0.74368(16) 0.4594(3) 0.55483(16) 0.0336(12) Uani 1 1 d . . . . .
C15 C 0.88809(15) 1.2523(3) 0.65554(19) 0.0294(10) Uani 1 1 d . . . . .
H15A H 0.883633 1.286705 0.622497 0.035 Uiso 1 1 calc R . . . .
H15B H 0.918107 1.259304 0.679067 0.035 Uiso 1 1 calc R . . . .
C107 C 0.74041(14) 0.0428(3) 0.42602(19) 0.0328(11) Uani 1 1 d . . . . .
C120 C 0.53214(14) 0.1523(3) 0.23520(17) 0.0288(10) Uani 1 1 d . . . . .
C117 C 0.49629(14) 0.2493(3) 0.29536(18) 0.0309(10) Uani 1 1 d . . . . .
C105 C 0.77057(14) 0.1520(3) 0.3888(2) 0.0353(11) Uani 1 1 d . . . . .
C60 C 0.95108(18) 0.5063(3) 0.88487(18) 0.0415(14) Uani 1 1 d . . . . .
C58 C 0.97281(15) 0.6186(3) 0.83822(16) 0.0328(11) Uani 1 1 d . . . . .
C100 C 0.59050(16) 0.1839(3) 0.51956(19) 0.0332(10) Uani 1 1 d . . . . .
C106 C 0.77021(14) 0.0690(3) 0.4029(2) 0.0351(11) Uani 1 1 d . . . . .
O5 O 0.58309(19) -0.0858(4) 0.1419(3) 0.0992(13) Uani 1 1 d . U . . .
C54 C 1.01914(15) 0.8380(3) 0.71097(19) 0.0358(12) Uani 1 1 d . . . . .
C118 C 0.48482(14) 0.1657(3) 0.28661(19) 0.0355(11) Uani 1 1 d . . . . .
C16 C 0.85825(17) 1.2828(3) 0.6852(2) 0.0345(11) Uani 1 1 d . . . . .
H16A H 0.863851 1.249238 0.718842 0.041 Uiso 1 1 calc R . . . .
H16B H 0.828431 1.271606 0.662238 0.041 Uiso 1 1 calc R . . . .
C126 C 0.57506(18) 0.1951(3) 0.1386(2) 0.0379(12) Uani 1 1 d . . . . .
C36 C 0.91281(16) 0.8033(3) 0.47036(18) 0.0333(11) Uani 1 1 d . . . . .
C59 C 0.98242(17) 0.5556(4) 0.87714(18) 0.0414(14) Uani 1 1 d . . . . .
F3 F 0.8391(2) 0.9009(3) 0.9011(2) 0.135(3) Uani 1 1 d . U . . .
C46 C 0.84859(19) 0.7847(3) 0.7863(2) 0.0411(11) Uani 1 1 d . U . . .
C17 C 0.86278(16) 1.3773(3) 0.69994(19) 0.0343(11) Uani 1 1 d . . . . .
H17A H 0.891455 1.387871 0.726450 0.041 Uiso 1 1 calc R . . . .
H17B H 0.860082 1.411129 0.667110 0.041 Uiso 1 1 calc R . . . .
C74 C 0.60366(14) -0.1098(3) 0.3112(2) 0.0318(11) Uani 1 1 d . . . . .
C122 C 0.64601(16) 0.2124(3) 0.1946(2) 0.0365(11) Uani 1 1 d . . . . .
C11 C 0.84721(15) 1.1426(3) 0.58799(19) 0.0320(11) Uani 1 1 d . . . . .
H11A H 0.827954 1.192132 0.576653 0.038 Uiso 0.669(18) 1 calc R . P A 1
H11B H 0.829820 1.094147 0.592821 0.038 Uiso 0.669(18) 1 calc R . P A 1
H11C H 0.819636 1.167593 0.587215 0.038 Uiso 0.331(18) 1 calc R . P A 2
H11D H 0.843415 1.080308 0.584621 0.038 Uiso 0.331(18) 1 calc R . P A 2
C79 C 0.61414(17) -0.2588(3) 0.3338(2) 0.0383(12) Uani 1 1 d . . . . .
H79A H 0.584502 -0.266453 0.309182 0.046 Uiso 1 1 calc R . . . .
H79B H 0.617638 -0.291858 0.367161 0.046 Uiso 1 1 calc R . . . .
B4 B 0.58413(14) 0.2815(3) 0.22634(17) 0.0177(9) Uani 1 1 d . . . . .
C50 C 0.9170(2) 0.8137(3) 0.8474(2) 0.0446(12) Uani 1 1 d . U . . .
B2 B 0.82366(13) 0.7280(3) 0.55937(17) 0.0189(9) Uani 1 1 d . . . . .
B1 B 0.91681(15) 0.7201(3) 0.76498(17) 0.0195(9) Uani 1 1 d . . . . .
C75 C 0.6550(2) -0.1486(4) 0.4003(2) 0.0534(11) Uani 1 1 d . U . . .
H75A H 0.682023 -0.176390 0.401261 0.064 Uiso 0.703(14) 1 calc R . P B 1
H75B H 0.660092 -0.086625 0.402305 0.064 Uiso 0.703(14) 1 calc R . P B 1
H75C H 0.672857 -0.101228 0.395114 0.064 Uiso 0.297(14) 1 calc R . P B 2
H75D H 0.673802 -0.198798 0.411828 0.064 Uiso 0.297(14) 1 calc R . P B 2
C81 C 0.64125(18) -0.3834(3) 0.2912(2) 0.0428(13) Uani 1 1 d . . . . .
H81A H 0.613288 -0.392841 0.262869 0.051 Uiso 1 1 calc R . . . .
H81B H 0.641957 -0.417501 0.323237 0.051 Uiso 1 1 calc R . . . .
B3 B 0.67989(14) 0.2609(3) 0.43130(17) 0.0198(9) Uani 1 1 d . . . . .
C80 C 0.64562(19) -0.2909(3) 0.3064(2) 0.0455(13) Uani 1 1 d . . . . .
H80A H 0.641688 -0.256985 0.273252 0.055 Uiso 1 1 calc R . . . .
H80B H 0.675024 -0.280718 0.331057 0.055 Uiso 1 1 calc R . . . .
C25 C 1.0642(2) 0.9118(4) 0.9252(3) 0.0549(16) Uani 1 1 d . . . . .
H25A H 1.095464 0.905703 0.941962 0.066 Uiso 1 1 calc R . . . .
H25B H 1.051307 0.854996 0.915131 0.066 Uiso 1 1 calc R . . . .
C123 C 0.6606(2) 0.1729(4) 0.1562(3) 0.0600(19) Uani 1 1 d . . . . .
C125 C 0.5885(2) 0.1547(4) 0.0999(2) 0.0541(17) Uani 1 1 d . . . . .
C26 C 1.05332(17) 0.9688(4) 0.8778(2) 0.0488(15) Uani 1 1 d . . . . .
H26A H 1.075178 1.013779 0.883096 0.059 Uiso 1 1 calc R . . . .
H26B H 1.051557 0.936538 0.844640 0.059 Uiso 1 1 calc R . . . .
C124 C 0.6310(3) 0.1449(4) 0.1089(3) 0.064(2) Uani 1 1 d . . . . .
C18 C 0.8292(3) 1.4054(4) 0.7237(3) 0.0648(19) Uani 1 1 d . . . . .
H18A H 0.800766 1.392452 0.698255 0.097 Uiso 1 1 calc GR . . . .
H18B H 0.831653 1.466674 0.730503 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.833266 1.375335 0.757848 0.097 Uiso 1 1 calc GR . . . .
C64 C 0.73558(17) 0.4149(4) 0.2007(3) 0.0544(16) Uani 1 1 d . . . . .
H64A H 0.728323 0.384570 0.229691 0.065 Uiso 1 1 calc R . . . .
H64B H 0.708756 0.424707 0.170450 0.065 Uiso 1 1 calc R . . . .
C49 C 0.8999(3) 0.8554(4) 0.8819(3) 0.0645(15) Uani 1 1 d . U . . .
C23 C 1.0124(2) 1.0169(4) 0.9267(2) 0.0561(16) Uani 1 1 d . . . . .
H23A H 0.983749 1.004534 0.928630 0.067 Uiso 1 1 calc R . . . .
H23B H 1.019899 1.076331 0.938289 0.067 Uiso 1 1 calc R . . . .
C48 C 0.8560(3) 0.8607(4) 0.8670(3) 0.0735(16) Uani 1 1 d . U . . .
C82 C 0.6764(2) -0.4130(4) 0.2705(3) 0.0648(19) Uani 1 1 d . . . . .
H82A H 0.676187 -0.378577 0.239263 0.097 Uiso 1 1 calc GR . . . .
H82B H 0.671791 -0.472715 0.259771 0.097 Uiso 1 1 calc GR . . . .
H82C H 0.704042 -0.406856 0.299229 0.097 Uiso 1 1 calc GR . . . .
C47 C 0.8305(2) 0.8263(4) 0.8201(3) 0.0595(14) Uani 1 1 d . U . . .
C19 C 0.86407(19) 1.0752(4) 0.8080(3) 0.0530(15) Uani 1 1 d . . . . .
H19A H 0.854947 1.015547 0.799745 0.064 Uiso 1 1 calc R . . . .
H19B H 0.860394 1.105274 0.773578 0.064 Uiso 1 1 calc R . . . .
C88 C 0.4286(2) 0.0849(4) 0.0699(3) 0.067(2) Uani 1 1 d . . . . .
H88A H 0.439638 0.143617 0.077092 0.081 Uiso 1 1 calc R . . . .
H88B H 0.397136 0.086687 0.054193 0.081 Uiso 1 1 calc R . . . .
C87 C 0.4422(2) 0.0337(5) 0.1199(2) 0.068(2) Uani 1 1 d . . . . .
H87A H 0.446488 0.070391 0.151938 0.081 Uiso 1 1 calc R . . . .
H87B H 0.420375 -0.009537 0.119049 0.081 Uiso 1 1 calc R . . . .
C24 C 1.0452(2) 0.9565(5) 0.9628(2) 0.0636(19) Uani 1 1 d . . . . .
H24A H 1.067361 0.988022 0.991177 0.076 Uiso 1 1 calc R . . . .
H24B H 1.031369 0.915382 0.980437 0.076 Uiso 1 1 calc R . . . .
C90 C 0.4786(3) -0.0230(5) 0.0678(2) 0.070(2) Uani 1 1 d . . . . .
H90A H 0.468286 -0.081579 0.057701 0.084 Uiso 1 1 calc R . . . .
H90B H 0.506893 -0.016672 0.063342 0.084 Uiso 1 1 calc R . . . .
C63 C 0.7633(2) 0.5859(5) 0.7808(4) 0.081(2) Uani 1 1 d . . . . .
H63A H 0.791523 0.573562 0.807887 0.098 Uiso 1 1 calc R . . . .
H63B H 0.768110 0.619556 0.751357 0.098 Uiso 1 1 calc R . . . .
C22 C 0.9094(2) 1.1286(7) 0.8885(3) 0.089(3) Uani 1 1 d . . . . .
H22A H 0.915575 1.091733 0.920752 0.107 Uiso 1 1 calc R . . . .
H22B H 0.932552 1.171184 0.895205 0.107 Uiso 1 1 calc R . . . .
C89 C 0.4476(3) 0.0401(6) 0.0330(3) 0.078(2) Uani 1 1 d . . . . .
H89A H 0.462532 0.080744 0.016565 0.094 Uiso 1 1 calc R . . . .
H89B H 0.425177 0.010780 0.003654 0.094 Uiso 1 1 calc R . . . .
C12 C 0.8648(3) 1.1210(6) 0.5424(3) 0.036(2) Uani 0.669(18) 1 d . . P A 1
H12A H 0.882664 1.069338 0.552718 0.043 Uiso 0.669(18) 1 calc R . P A 1
H12B H 0.840626 1.107535 0.509431 0.043 Uiso 0.669(18) 1 calc R . P A 1
C83 C 0.5812(3) -0.1626(6) 0.1081(4) 0.0995(13) Uani 1 1 d . U . . .
H83A H 0.578808 -0.215258 0.127589 0.119 Uiso 0.619(13) 1 calc R . P C 1
H83B H 0.557259 -0.159706 0.073478 0.119 Uiso 0.619(13) 1 calc R . P C 1
H83C H 0.552969 -0.190568 0.099267 0.119 Uiso 0.381(13) 1 calc R . P C 2
H83D H 0.586233 -0.147590 0.074030 0.119 Uiso 0.381(13) 1 calc R . P C 2
C14 C 0.9071(3) 1.1630(5) 0.4847(3) 0.079(2) Uani 1 1 d . . . . .
H14A H 0.884017 1.166814 0.449930 0.118 Uiso 0.669(18) 1 calc GR . P A 1
H14B H 0.917407 1.104309 0.490786 0.118 Uiso 0.669(18) 1 calc GR . P A 1
H14C H 0.930613 1.200336 0.484185 0.118 Uiso 0.669(18) 1 calc GR . P A 1
H14D H 0.886876 1.136739 0.452484 0.118 Uiso 0.331(18) 1 calc GR . P A 2
H14E H 0.936263 1.146432 0.487534 0.118 Uiso 0.331(18) 1 calc GR . P A 2
H14F H 0.904431 1.224870 0.481764 0.118 Uiso 0.331(18) 1 calc GR . P A 2
C76 C 0.6453(3) -0.1745(7) 0.4488(4) 0.0561(11) Uani 0.703(14) 1 d . U P B 1
H76A H 0.669641 -0.161044 0.481575 0.067 Uiso 0.703(14) 1 calc R . P B 1
H76B H 0.640235 -0.236534 0.447970 0.067 Uiso 0.703(14) 1 calc R . P B 1
C13 C 0.8909(3) 1.1896(7) 0.5292(3) 0.040(3) Uani 0.669(18) 1 d . . P A 1
H13A H 0.873270 1.241364 0.518052 0.048 Uiso 0.669(18) 1 calc R . P A 1
H13B H 0.915368 1.203536 0.561839 0.048 Uiso 0.669(18) 1 calc R . P A 1
C20 C 0.8380(2) 1.1170(6) 0.8378(3) 0.072(2) Uani 1 1 d . . . . .
H20A H 0.815312 1.152762 0.813263 0.087 Uiso 1 1 calc R . . . .
H20B H 0.824928 1.074471 0.855299 0.087 Uiso 1 1 calc R . . . .
C21 C 0.8701(3) 1.1693(6) 0.8786(4) 0.100(3) Uani 1 1 d . . . . .
H21A H 0.871026 1.227407 0.864601 0.121 Uiso 1 1 calc R . . . .
H21B H 0.862813 1.173222 0.912322 0.121 Uiso 1 1 calc R . . . .
C78 C 0.5955(2) -0.1554(4) 0.5038(3) 0.0615(12) Uani 1 1 d . U . . .
H78A H 0.587404 -0.215400 0.501599 0.092 Uiso 0.703(14) 1 calc GR . P B 1
H78B H 0.571780 -0.120502 0.506256 0.092 Uiso 0.703(14) 1 calc GR . P B 1
H78C H 0.620571 -0.146138 0.536015 0.092 Uiso 0.703(14) 1 calc GR . P B 1
H78D H 0.616532 -0.171092 0.538676 0.092 Uiso 0.297(14) 1 calc GR . P B 2
H78E H 0.567612 -0.178886 0.501336 0.092 Uiso 0.297(14) 1 calc GR . P B 2
H78F H 0.593541 -0.093401 0.500911 0.092 Uiso 0.297(14) 1 calc GR . P B 2
C77 C 0.6069(4) -0.1290(7) 0.4502(4) 0.0591(12) Uani 0.703(14) 1 d . U P B 1
H77A H 0.582520 -0.143082 0.417482 0.071 Uiso 0.703(14) 1 calc R . P B 1
H77B H 0.611852 -0.067070 0.450333 0.071 Uiso 0.703(14) 1 calc R . P B 1
C86 C 0.6274(3) -0.0683(6) 0.1671(4) 0.1011(13) Uani 1 1 d . U . . .
H86A H 0.634142 -0.012421 0.154695 0.121 Uiso 1 1 calc R . . . .
H86B H 0.633849 -0.065259 0.206813 0.121 Uiso 1 1 calc R . . . .
C85 C 0.6529(3) -0.1296(6) 0.1555(4) 0.1022(13) Uani 1 1 d . U . . .
H85A H 0.659043 -0.177104 0.181738 0.123 Uiso 0.619(13) 1 calc R . P C 1
H85B H 0.680030 -0.105714 0.153750 0.123 Uiso 0.619(13) 1 calc R . P C 1
H85C H 0.678753 -0.141589 0.186880 0.123 Uiso 0.381(13) 1 calc R . P C 2
H85D H 0.661268 -0.114377 0.123699 0.123 Uiso 0.381(13) 1 calc R . P C 2
C84 C 0.6229(4) -0.1558(11) 0.1000(7) 0.1006(13) Uani 0.619(13) 1 d . U P C 1
H84A H 0.622263 -0.112377 0.072394 0.121 Uiso 0.619(13) 1 calc R . P C 1
H84B H 0.631607 -0.210877 0.088692 0.121 Uiso 0.619(13) 1 calc R . P C 1
C84A C 0.6147(5) -0.2176(10) 0.1412(6) 0.050(5) Uani 0.381(13) 1 d . . P C 2
H84C H 0.622071 -0.264469 0.120603 0.059 Uiso 0.381(13) 1 calc R . P C 2
H84D H 0.609268 -0.239599 0.173728 0.059 Uiso 0.381(13) 1 calc R . P C 2
C76A C 0.6378(10) -0.125(2) 0.4469(14) 0.104(13) Uani 0.297(14) 1 d . . P B 2
H76C H 0.662562 -0.114162 0.479836 0.125 Uiso 0.297(14) 1 calc R . P B 2
H76D H 0.622107 -0.070200 0.437192 0.125 Uiso 0.297(14) 1 calc R . P B 2
C77A C 0.6085(10) -0.1884(18) 0.4611(10) 0.078(9) Uani 0.297(14) 1 d . . P B 2
H77C H 0.583108 -0.199269 0.428918 0.094 Uiso 0.297(14) 1 calc R . P B 2
H77D H 0.623771 -0.242776 0.472377 0.094 Uiso 0.297(14) 1 calc R . P B 2
C12A C 0.8583(6) 1.1757(14) 0.5391(7) 0.052(7) Uani 0.331(18) 1 d . . P A 2
H12C H 0.834091 1.164833 0.505524 0.062 Uiso 0.331(18) 1 calc R . P A 2
H12D H 0.863061 1.237755 0.542531 0.062 Uiso 0.331(18) 1 calc R . P A 2
C13A C 0.8974(9) 1.133(2) 0.5356(15) 0.106(13) Uani 0.331(18) 1 d . . P A 2
H13C H 0.893161 1.070597 0.534017 0.127 Uiso 0.331(18) 1 calc R . P A 2
H13D H 0.921932 1.146143 0.568320 0.127 Uiso 0.331(18) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C64 1.763(6) . ?
Cl4 C64 1.731(7) . ?
Na1 F12 2.788(3) 2_756 ?
Na1 F11 2.426(3) . ?
Na1 F13 2.398(4) 2_756 ?
Na1 F15 2.842(4) . ?
Na1 O1 2.258(4) . ?
Na1 O3 2.283(4) . ?
Na1 O2 2.332(5) . ?
Cl2 C63 1.755(8) . ?
Cl1 C63 1.734(9) . ?
F30 C38 1.360(4) . ?
F40 C102 1.361(4) . ?
F50 Na2 2.958(3) 2_655 ?
F50 C116 1.341(5) . ?
F31 C92 1.353(5) . ?
F10 C62 1.351(5) . ?
Na2 F46 2.481(3) . ?
Na2 F49 2.376(4) 2_645 ?
Na2 F47 2.816(4) . ?
Na2 O4 2.266(4) . ?
Na2 O6 2.296(4) . ?
Na2 O5 2.331(7) . ?
F45 C110 1.345(5) . ?
F12 C52 1.345(5) . ?
F16 C40 1.348(5) . ?
F56 C108 1.343(5) . ?
F26 C34 1.353(5) . ?
F21 C28 1.351(5) . ?
F36 C98 1.348(5) . ?
F25 C32 1.349(5) . ?
F32 C93 1.340(6) . ?
F60 C104 1.350(5) . ?
F41 C114 1.357(5) . ?
F46 C120 1.352(5) . ?
F20 C44 1.355(6) . ?
F35 C96 1.338(6) . ?
F39 C101 1.352(5) . ?
F44 C111 1.329(5) . ?
F17 C41 1.334(5) . ?
F57 C107 1.344(5) . ?
F24 C31 1.342(5) . ?
F33 C94 1.342(5) . ?
F29 C37 1.344(5) . ?
F11 C56 1.358(5) . ?
F18 C42 1.334(5) . ?
F37 C99 1.341(5) . ?
F19 C43 1.360(5) . ?
F34 C95 1.350(5) . ?
F49 C117 1.345(5) . ?
F27 C35 1.338(5) . ?
F9 C61 1.328(6) . ?
F22 C29 1.356(5) . ?
F1 C46 1.347(7) . ?
F55 C122 1.356(6) . ?
F43 C112 1.342(5) . ?
F6 C58 1.343(6) . ?
F13 C53 1.342(6) . ?
F38 C100 1.343(5) . ?
F51 C126 1.328(6) . ?
F47 C119 1.363(5) . ?
F59 C105 1.352(6) . ?
F15 C55 1.351(5) . ?
F42 C113 1.350(5) . ?
F23 C30 1.340(5) . ?
F58 C106 1.335(6) . ?
F28 C36 1.338(5) . ?
F48 C118 1.346(5) . ?
F5 C50 1.346(7) . ?
F14 C54 1.341(5) . ?
N2 C3 1.354(5) . ?
N2 C1 1.381(5) . ?
N2 B1 1.597(5) . ?
N5 C67 1.360(5) . ?
N5 C66 1.378(5) . ?
N5 B4 1.605(5) . ?
N1 C3 1.346(5) . ?
N1 C2 1.374(5) . ?
N1 B2 1.602(5) . ?
O1 C10 1.231(5) . ?
F7 C59 1.352(6) . ?
N4 C67 1.349(5) . ?
N4 C65 1.376(5) . ?
N4 B3 1.601(5) . ?
F8 C60 1.343(5) . ?
O3 C26 1.431(6) . ?
O3 C23 1.412(6) . ?
O4 C74 1.231(5) . ?
O6 C87 1.428(7) . ?
O6 C90 1.413(7) . ?
N3 C10 1.323(5) . ?
N3 C15 1.476(5) . ?
N3 C11 1.475(6) . ?
F54 C123 1.337(8) . ?
C67 C68 1.490(5) . ?
C3 C4 1.484(5) . ?
F52 C125 1.341(7) . ?
N6 C74 1.318(6) . ?
N6 C79 1.477(5) . ?
N6 C75 1.484(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.346(5) . ?
O2 C19 1.412(7) . ?
O2 C22 1.439(8) . ?
C1 H1 0.9500 . ?
C66 H66 0.9500 . ?
C66 C65 1.347(5) . ?
C65 H65 0.9500 . ?
C62 C57 1.382(6) . ?
C62 C61 1.391(6) . ?
C4 C9 1.383(6) . ?
C4 C5 1.400(6) . ?
C110 C109 1.386(6) . ?
C110 C111 1.388(6) . ?
C109 C114 1.395(6) . ?
C109 B4 1.659(6) . ?
C97 C102 1.388(6) . ?
C97 C98 1.404(5) . ?
C97 B3 1.644(6) . ?
C38 C33 1.384(6) . ?
C38 C37 1.376(6) . ?
C68 C73 1.396(6) . ?
C68 C69 1.385(6) . ?
C40 C39 1.384(6) . ?
C40 C41 1.389(6) . ?
C39 C44 1.391(5) . ?
C39 B2 1.674(6) . ?
C116 C115 1.385(6) . ?
C116 C117 1.398(6) . ?
F2 C47 1.347(8) . ?
C73 H73 0.9500 . ?
C73 C72 1.388(5) . ?
C41 C42 1.371(6) . ?
C32 C27 1.386(6) . ?
C32 C31 1.370(6) . ?
C102 C101 1.379(6) . ?
C57 C58 1.392(6) . ?
C57 B1 1.664(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.399(6) . ?
C72 H72 0.9500 . ?
C72 C71 1.379(6) . ?
C92 C93 1.395(6) . ?
C92 C91 1.388(6) . ?
C34 C33 1.408(5) . ?
C34 C35 1.372(6) . ?
C33 B2 1.651(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(5) . ?
C7 C6 1.376(6) . ?
C7 C8 1.389(6) . ?
C7 C10 1.510(5) . ?
C93 C94 1.380(7) . ?
C27 C28 1.398(6) . ?
C27 B2 1.638(6) . ?
F4 C49 1.333(8) . ?
C51 C52 1.377(6) . ?
C51 C56 1.388(6) . ?
C51 B1 1.652(6) . ?
C98 C99 1.377(6) . ?
C28 C29 1.373(7) . ?
C111 C112 1.373(6) . ?
C113 C112 1.361(7) . ?
C113 C114 1.382(6) . ?
C91 C96 1.391(5) . ?
C91 B3 1.660(6) . ?
C71 C70 1.383(7) . ?
C71 C74 1.507(6) . ?
C115 C120 1.384(6) . ?
C115 B4 1.655(6) . ?
C35 C36 1.381(7) . ?
C96 C95 1.388(6) . ?
C108 C103 1.398(6) . ?
C108 C107 1.378(6) . ?
C6 H6 0.9500 . ?
C99 C100 1.378(7) . ?
C42 C43 1.362(7) . ?
C101 C100 1.380(6) . ?
C8 H8 0.9500 . ?
C52 C53 1.395(6) . ?
C44 C43 1.389(6) . ?
C31 C30 1.388(7) . ?
C53 C54 1.368(7) . ?
C103 C104 1.389(6) . ?
C103 B3 1.642(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.402(6) . ?
C70 H70 0.9500 . ?
C95 C94 1.365(8) . ?
C55 C56 1.381(7) . ?
C55 C54 1.367(8) . ?
C119 C120 1.382(7) . ?
C119 C118 1.369(7) . ?
C37 C36 1.385(6) . ?
C104 C105 1.391(7) . ?
F53 C124 1.352(7) . ?
C61 C60 1.372(7) . ?
C45 C46 1.400(8) . ?
C45 C50 1.391(7) . ?
C45 B1 1.639(6) . ?
C29 C30 1.365(7) . ?
C121 C126 1.411(7) . ?
C121 C122 1.370(7) . ?
C121 B4 1.633(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.524(7) . ?
C107 C106 1.381(7) . ?
C117 C118 1.369(7) . ?
C105 C106 1.360(7) . ?
C60 C59 1.366(8) . ?
C58 C59 1.382(6) . ?
O5 C83 1.486(10) . ?
O5 C86 1.427(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(6) . ?
C126 C125 1.389(7) . ?
F3 C48 1.357(7) . ?
C46 C47 1.386(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(8) . ?
C122 C123 1.397(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12 1.530(10) . ?
C11 C12A 1.53(2) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.535(8) . ?
C50 C49 1.380(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 H75C 0.9900 . ?
C75 H75D 0.9900 . ?
C75 C76 1.466(13) . ?
C75 C76A 1.55(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.504(7) . ?
C81 C82 1.512(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.479(8) . ?
C25 C24 1.506(9) . ?
C123 C124 1.376(10) . ?
C125 C124 1.360(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C49 C48 1.380(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.518(8) . ?
C48 C47 1.354(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C87 1.474(10) . ?
C88 C89 1.494(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C89 1.502(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.401(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.495(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 H83C 0.9900 . ?
C83 H83D 0.9900 . ?
C83 C84 1.474(16) . ?
C83 C84A 1.452(16) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C14 C13 1.495(11) . ?
C14 C13A 1.55(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.473(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.485(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C78 C77 1.622(13) . ?
C78 C77A 1.42(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.382(12) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C85 C84 1.524(17) . ?
C85 C84A 1.832(18) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84A H84C 0.9900 . ?
C84A H84D 0.9900 . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.53(4) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C12A C13A 1.49(4) . ?
C13A H13C 0.9900 . ?
C13A H13D 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
F12 Na1 F15 59.81(8) 2_756 . ?
F11 Na1 F12 118.22(11) . 2_756 ?
F11 Na1 F15 59.03(10) . . ?
F13 Na1 F12 60.92(10) 2_756 2_756 ?
F13 Na1 F11 178.97(13) 2_756 . ?
F13 Na1 F15 120.20(12) 2_756 . ?
O1 Na1 F12 81.03(12) . 2_756 ?
O1 Na1 F11 102.99(12) . . ?
O1 Na1 F13 77.52(12) . 2_756 ?
O1 Na1 F15 86.39(12) . . ?
O1 Na1 O3 161.37(17) . . ?
O1 Na1 O2 96.95(15) . . ?
O3 Na1 F12 80.62(12) . 2_756 ?
O3 Na1 F11 82.98(13) . . ?
O3 Na1 F13 96.26(14) . 2_756 ?
O3 Na1 F15 81.62(12) . . ?
O3 Na1 O2 99.41(15) . . ?
O2 Na1 F12 141.56(15) . 2_756 ?
O2 Na1 F11 99.74(16) . . ?
O2 Na1 F13 81.05(15) . 2_756 ?
O2 Na1 F15 158.62(16) . . ?
C116 F50 Na2 107.5(2) . 2_655 ?
F46 Na2 F50 117.01(12) . 2_645 ?
F46 Na2 F47 59.00(10) . . ?
F49 Na2 F50 58.24(10) 2_645 2_645 ?
F49 Na2 F46 174.78(15) 2_645 . ?
F49 Na2 F47 116.59(13) 2_645 . ?
F47 Na2 F50 58.67(9) . 2_645 ?
O4 Na2 F50 82.14(14) . 2_645 ?
O4 Na2 F46 107.19(13) . . ?
O4 Na2 F49 74.96(13) . 2_645 ?
O4 Na2 F47 91.11(15) . . ?
O4 Na2 O6 161.44(19) . . ?
O4 Na2 O5 96.5(2) . . ?
O6 Na2 F50 79.31(13) . 2_645 ?
O6 Na2 F46 81.88(13) . . ?
O6 Na2 F49 94.73(14) . 2_645 ?
O6 Na2 F47 79.61(13) . . ?
O6 Na2 O5 97.4(2) . . ?
O5 Na2 F50 139.98(18) . 2_645 ?
O5 Na2 F46 101.7(2) . . ?
O5 Na2 F49 82.64(18) . 2_645 ?
O5 Na2 F47 160.6(2) . . ?
C52 F12 Na1 110.2(2) . 2_746 ?
C120 F46 Na2 130.8(3) . . ?
C56 F11 Na1 131.9(3) . . ?
C117 F49 Na2 123.4(3) . 2_655 ?
C53 F13 Na1 120.5(3) . 2_746 ?
C119 F47 Na2 115.5(3) . . ?
C55 F15 Na1 113.9(3) . . ?
C3 N2 C1 106.4(3) . . ?
C3 N2 B1 127.8(3) . . ?
C1 N2 B1 125.5(3) . . ?
C67 N5 C66 106.3(3) . . ?
C67 N5 B4 128.0(3) . . ?
C66 N5 B4 125.1(3) . . ?
C3 N1 C2 106.9(3) . . ?
C3 N1 B2 126.2(3) . . ?
C2 N1 B2 126.8(3) . . ?
C10 O1 Na1 138.5(3) . . ?
C67 N4 C65 106.8(3) . . ?
C67 N4 B3 126.8(3) . . ?
C65 N4 B3 126.3(3) . . ?
C26 O3 Na1 131.7(3) . . ?
C23 O3 Na1 121.1(3) . . ?
C23 O3 C26 106.6(4) . . ?
C74 O4 Na2 136.5(3) . . ?
C87 O6 Na2 132.9(3) . . ?
C90 O6 Na2 120.0(4) . . ?
C90 O6 C87 106.6(4) . . ?
C10 N3 C15 118.3(4) . . ?
C10 N3 C11 123.7(3) . . ?
C11 N3 C15 117.6(3) . . ?
N5 C67 C68 125.0(3) . . ?
N4 C67 N5 109.9(3) . . ?
N4 C67 C68 125.1(3) . . ?
N2 C3 C4 124.6(3) . . ?
N1 C3 N2 110.0(3) . . ?
N1 C3 C4 125.4(3) . . ?
C74 N6 C79 119.7(4) . . ?
C74 N6 C75 123.7(4) . . ?
C79 N6 C75 116.3(4) . . ?
N1 C2 H2 125.8 . . ?
C1 C2 N1 108.3(3) . . ?
C1 C2 H2 125.8 . . ?
C19 O2 Na1 117.3(3) . . ?
C19 O2 C22 107.9(5) . . ?
C22 O2 Na1 129.2(4) . . ?
N2 C1 H1 125.8 . . ?
C2 C1 N2 108.3(3) . . ?
C2 C1 H1 125.8 . . ?
N5 C66 H66 125.8 . . ?
C65 C66 N5 108.5(3) . . ?
C65 C66 H66 125.8 . . ?
N4 C65 H65 125.8 . . ?
C66 C65 N4 108.4(3) . . ?
C66 C65 H65 125.8 . . ?
F10 C62 C57 119.6(3) . . ?
F10 C62 C61 115.5(4) . . ?
C57 C62 C61 124.9(4) . . ?
C9 C4 C3 121.5(4) . . ?
C9 C4 C5 118.8(3) . . ?
C5 C4 C3 119.7(4) . . ?
F45 C110 C109 119.1(3) . . ?
F45 C110 C111 115.5(4) . . ?
C109 C110 C111 125.3(4) . . ?
C110 C109 C114 113.0(3) . . ?
C110 C109 B4 120.3(3) . . ?
C114 C109 B4 125.8(4) . . ?
C102 C97 C98 113.1(4) . . ?
C102 C97 B3 126.9(3) . . ?
C98 C97 B3 119.4(3) . . ?
F30 C38 C33 121.2(3) . . ?
F30 C38 C37 114.4(4) . . ?
C37 C38 C33 124.5(4) . . ?
C73 C68 C67 119.8(3) . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 C73 119.2(4) . . ?
F16 C40 C39 119.8(3) . . ?
F16 C40 C41 115.2(4) . . ?
C39 C40 C41 125.0(4) . . ?
C40 C39 C44 113.2(4) . . ?
C40 C39 B2 120.4(3) . . ?
C44 C39 B2 125.5(4) . . ?
F50 C116 C115 120.7(4) . . ?
F50 C116 C117 115.0(4) . . ?
C115 C116 C117 124.3(4) . . ?
C68 C73 H73 119.8 . . ?
C72 C73 C68 120.4(4) . . ?
C72 C73 H73 119.8 . . ?
F17 C41 C40 120.7(4) . . ?
F17 C41 C42 120.4(4) . . ?
C42 C41 C40 118.9(4) . . ?
F25 C32 C27 120.9(4) . . ?
F25 C32 C31 114.7(4) . . ?
C31 C32 C27 124.4(4) . . ?
F40 C102 C97 121.3(4) . . ?
F40 C102 C101 114.5(4) . . ?
C101 C102 C97 124.2(4) . . ?
C62 C57 C58 114.0(4) . . ?
C62 C57 B1 120.4(4) . . ?
C58 C57 B1 124.7(4) . . ?
C4 C9 H9 119.9 . . ?
C4 C9 C8 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 C73 120.2(4) . . ?
C71 C72 H72 119.9 . . ?
F31 C92 C93 114.7(4) . . ?
F31 C92 C91 120.0(3) . . ?
C91 C92 C93 125.3(4) . . ?
F26 C34 C33 118.6(4) . . ?
F26 C34 C35 117.1(3) . . ?
C35 C34 C33 124.4(4) . . ?
C38 C33 C34 113.3(4) . . ?
C38 C33 B2 127.0(3) . . ?
C34 C33 B2 119.2(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 H5 119.6 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 C10 119.9(4) . . ?
C8 C7 C10 119.8(4) . . ?
F32 C93 C92 120.9(4) . . ?
F32 C93 C94 120.8(4) . . ?
C94 C93 C92 118.2(4) . . ?
C32 C27 C28 113.4(4) . . ?
C32 C27 B2 128.7(4) . . ?
C28 C27 B2 117.8(4) . . ?
C52 C51 C56 113.0(4) . . ?
C52 C51 B1 118.6(4) . . ?
C56 C51 B1 127.7(4) . . ?
F36 C98 C97 119.0(4) . . ?
F36 C98 C99 116.7(4) . . ?
C99 C98 C97 124.4(4) . . ?
F21 C28 C27 119.2(4) . . ?
F21 C28 C29 116.8(4) . . ?
C29 C28 C27 123.9(4) . . ?
F44 C111 C110 120.9(4) . . ?
F44 C111 C112 120.6(4) . . ?
C112 C111 C110 118.5(4) . . ?
F42 C113 C112 119.1(4) . . ?
F42 C113 C114 119.8(4) . . ?
C112 C113 C114 121.1(4) . . ?
C92 C91 C96 113.2(4) . . ?
C92 C91 B3 120.2(3) . . ?
C96 C91 B3 125.7(4) . . ?
C72 C71 C70 119.9(4) . . ?
C72 C71 C74 119.3(4) . . ?
C70 C71 C74 120.2(4) . . ?
C116 C115 B4 118.1(3) . . ?
C120 C115 C116 113.7(4) . . ?
C120 C115 B4 127.4(4) . . ?
F27 C35 C34 120.9(4) . . ?
F27 C35 C36 119.9(4) . . ?
C34 C35 C36 119.2(4) . . ?
F35 C96 C91 122.1(4) . . ?
F35 C96 C95 114.5(4) . . ?
C95 C96 C91 123.4(5) . . ?
F56 C108 C103 121.0(4) . . ?
F56 C108 C107 115.3(4) . . ?
C107 C108 C103 123.6(4) . . ?
F43 C112 C111 120.4(4) . . ?
F43 C112 C113 120.6(4) . . ?
C113 C112 C111 119.0(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
F37 C99 C98 120.8(4) . . ?
F37 C99 C100 119.8(4) . . ?
C98 C99 C100 119.4(4) . . ?
F18 C42 C41 121.1(5) . . ?
F18 C42 C43 120.1(4) . . ?
C43 C42 C41 118.8(4) . . ?
F39 C101 C102 120.6(4) . . ?
F39 C101 C100 119.6(4) . . ?
C102 C101 C100 119.8(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
F12 C52 C51 119.7(4) . . ?
F12 C52 C53 115.6(4) . . ?
C51 C52 C53 124.7(4) . . ?
F20 C44 C39 121.6(4) . . ?
F20 C44 C43 115.1(4) . . ?
C43 C44 C39 123.3(5) . . ?
F24 C31 C32 121.4(4) . . ?
F24 C31 C30 119.2(4) . . ?
C32 C31 C30 119.4(4) . . ?
F13 C53 C52 120.1(4) . . ?
F13 C53 C54 120.6(4) . . ?
C54 C53 C52 119.3(5) . . ?
C108 C103 B3 128.4(4) . . ?
C104 C103 C108 113.2(4) . . ?
C104 C103 B3 118.3(4) . . ?
F19 C43 C42 120.4(4) . . ?
F19 C43 C44 118.9(5) . . ?
C42 C43 C44 120.7(4) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.2(4) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
F41 C114 C109 121.1(4) . . ?
F41 C114 C113 115.8(4) . . ?
C113 C114 C109 123.1(4) . . ?
F34 C95 C96 119.8(5) . . ?
F34 C95 C94 119.5(4) . . ?
C94 C95 C96 120.7(4) . . ?
F15 C55 C56 119.6(5) . . ?
F15 C55 C54 119.8(4) . . ?
C54 C55 C56 120.3(4) . . ?
F47 C119 C120 119.3(5) . . ?
F47 C119 C118 119.7(4) . . ?
C118 C119 C120 120.7(4) . . ?
F29 C37 C38 121.0(4) . . ?
F29 C37 C36 119.5(4) . . ?
C38 C37 C36 119.5(4) . . ?
F60 C104 C103 119.3(4) . . ?
F60 C104 C105 116.4(4) . . ?
C103 C104 C105 124.2(4) . . ?
F9 C61 C62 120.5(4) . . ?
F9 C61 C60 121.2(4) . . ?
C60 C61 C62 118.3(5) . . ?
O1 C10 N3 122.6(4) . . ?
O1 C10 C7 117.8(4) . . ?
N3 C10 C7 119.6(4) . . ?
C46 C45 B1 125.5(4) . . ?
C50 C45 C46 114.7(5) . . ?
C50 C45 B1 118.9(4) . . ?
F22 C29 C28 120.6(4) . . ?
F22 C29 C30 119.4(4) . . ?
C30 C29 C28 120.0(4) . . ?
C126 C121 B4 117.2(4) . . ?
C122 C121 C126 114.9(4) . . ?
C122 C121 B4 126.7(4) . . ?
F11 C56 C51 120.9(4) . . ?
F11 C56 C55 114.9(4) . . ?
C55 C56 C51 124.2(5) . . ?
F23 C30 C31 120.1(4) . . ?
F23 C30 C29 121.1(5) . . ?
C29 C30 C31 118.8(4) . . ?
F33 C94 C93 119.8(5) . . ?
F33 C94 C95 121.1(4) . . ?
C95 C94 C93 119.1(4) . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
N3 C15 C16 109.8(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
F57 C107 C108 120.4(5) . . ?
F57 C107 C106 119.2(4) . . ?
C108 C107 C106 120.4(4) . . ?
F46 C120 C115 121.2(4) . . ?
F46 C120 C119 115.2(4) . . ?
C119 C120 C115 123.5(5) . . ?
F49 C117 C116 120.4(4) . . ?
F49 C117 C118 120.6(4) . . ?
C118 C117 C116 119.1(4) . . ?
F59 C105 C104 120.1(4) . . ?
F59 C105 C106 119.9(4) . . ?
C106 C105 C104 119.9(5) . . ?
F8 C60 C61 119.9(5) . . ?
F8 C60 C59 120.8(5) . . ?
C59 C60 C61 119.2(4) . . ?
F6 C58 C57 121.9(4) . . ?
F6 C58 C59 115.6(4) . . ?
C59 C58 C57 122.5(5) . . ?
F38 C100 C99 120.5(4) . . ?
F38 C100 C101 120.6(4) . . ?
C99 C100 C101 118.9(4) . . ?
F58 C106 C107 120.7(4) . . ?
F58 C106 C105 120.8(5) . . ?
C105 C106 C107 118.5(4) . . ?
C83 O5 Na2 125.5(5) . . ?
C86 O5 Na2 117.1(6) . . ?
C86 O5 C83 105.6(6) . . ?
F14 C54 C53 120.2(5) . . ?
F14 C54 C55 121.3(5) . . ?
C55 C54 C53 118.5(4) . . ?
F48 C118 C119 121.0(5) . . ?
F48 C118 C117 120.2(5) . . ?
C117 C118 C119 118.7(4) . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.1(4) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
F51 C126 C121 119.9(4) . . ?
F51 C126 C125 117.5(5) . . ?
C125 C126 C121 122.6(6) . . ?
F28 C36 C35 120.7(4) . . ?
F28 C36 C37 120.2(4) . . ?
C35 C36 C37 119.2(4) . . ?
F7 C59 C60 119.4(4) . . ?
F7 C59 C58 119.6(5) . . ?
C60 C59 C58 121.0(5) . . ?
F1 C46 C45 121.5(4) . . ?
F1 C46 C47 116.1(6) . . ?
C47 C46 C45 122.4(6) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.3(4) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
O4 C74 N6 122.1(4) . . ?
O4 C74 C71 117.4(4) . . ?
N6 C74 C71 120.4(4) . . ?
F55 C122 C121 121.5(4) . . ?
F55 C122 C123 114.6(5) . . ?
C121 C122 C123 123.9(6) . . ?
N3 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
N3 C11 H11C 108.7 . . ?
N3 C11 H11D 108.7 . . ?
N3 C11 C12 115.3(5) . . ?
N3 C11 C12A 114.1(7) . . ?
H11A C11 H11B 107.5 . . ?
H11C C11 H11D 107.6 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C12A C11 H11C 108.7 . . ?
C12A C11 H11D 108.7 . . ?
N6 C79 H79A 109.8 . . ?
N6 C79 H79B 109.8 . . ?
N6 C79 C80 109.5(4) . . ?
H79A C79 H79B 108.2 . . ?
C80 C79 H79A 109.8 . . ?
C80 C79 H79B 109.8 . . ?
N5 B4 C109 109.7(3) . . ?
N5 B4 C115 102.6(3) . . ?
N5 B4 C121 114.6(3) . . ?
C115 B4 C109 114.4(3) . . ?
C121 B4 C109 101.4(3) . . ?
C121 B4 C115 114.6(3) . . ?
F5 C50 C45 119.2(4) . . ?
F5 C50 C49 116.6(6) . . ?
C49 C50 C45 124.2(7) . . ?
N1 B2 C39 110.8(3) . . ?
N1 B2 C33 110.9(3) . . ?
N1 B2 C27 104.6(3) . . ?
C33 B2 C39 101.5(3) . . ?
C27 B2 C39 113.1(3) . . ?
C27 B2 C33 116.0(3) . . ?
N2 B1 C57 110.9(3) . . ?
N2 B1 C51 103.1(3) . . ?
N2 B1 C45 112.8(3) . . ?
C51 B1 C57 113.6(3) . . ?
C45 B1 C57 101.1(3) . . ?
C45 B1 C51 115.7(3) . . ?
N6 C75 H75A 108.2 . . ?
N6 C75 H75B 108.2 . . ?
N6 C75 H75C 108.3 . . ?
N6 C75 H75D 108.3 . . ?
N6 C75 C76A 115.9(11) . . ?
H75A C75 H75B 107.3 . . ?
H75C C75 H75D 107.4 . . ?
C76 C75 N6 116.6(6) . . ?
C76 C75 H75A 108.2 . . ?
C76 C75 H75B 108.2 . . ?
C76A C75 H75C 108.3 . . ?
C76A C75 H75D 108.3 . . ?
H81A C81 H81B 107.9 . . ?
C80 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C80 C81 C82 112.0(5) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
N4 B3 C97 111.3(3) . . ?
N4 B3 C91 110.8(3) . . ?
N4 B3 C103 104.2(3) . . ?
C97 B3 C91 102.2(3) . . ?
C103 B3 C97 115.8(3) . . ?
C103 B3 C91 112.7(3) . . ?
C79 C80 H80A 108.5 . . ?
C79 C80 H80B 108.5 . . ?
C81 C80 C79 114.9(5) . . ?
C81 C80 H80A 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C26 C25 C24 103.1(5) . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
F54 C123 C122 120.4(7) . . ?
F54 C123 C124 121.2(6) . . ?
C124 C123 C122 118.4(6) . . ?
F52 C125 C126 119.6(6) . . ?
F52 C125 C124 121.1(5) . . ?
C124 C125 C126 119.3(6) . . ?
O3 C26 C25 105.8(5) . . ?
O3 C26 H26A 110.6 . . ?
O3 C26 H26B 110.6 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
F53 C124 C123 120.1(7) . . ?
F53 C124 C125 119.1(7) . . ?
C125 C124 C123 120.8(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl3 C64 H64A 109.2 . . ?
Cl3 C64 H64B 109.2 . . ?
Cl4 C64 Cl3 112.0(3) . . ?
Cl4 C64 H64A 109.2 . . ?
Cl4 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
F4 C49 C50 120.8(8) . . ?
F4 C49 C48 121.4(6) . . ?
C48 C49 C50 117.8(6) . . ?
O3 C23 H23A 110.3 . . ?
O3 C23 H23B 110.3 . . ?
O3 C23 C24 107.3(5) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
F3 C48 C49 117.9(8) . . ?
C47 C48 F3 120.8(8) . . ?
C47 C48 C49 121.2(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
F2 C47 C46 119.0(7) . . ?
F2 C47 C48 121.3(6) . . ?
C48 C47 C46 119.7(7) . . ?
O2 C19 H19A 110.2 . . ?
O2 C19 H19B 110.2 . . ?
O2 C19 C20 107.5(5) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H88A C88 H88B 108.9 . . ?
C87 C88 H88A 110.9 . . ?
C87 C88 H88B 110.9 . . ?
C87 C88 C89 104.2(5) . . ?
C89 C88 H88A 110.9 . . ?
C89 C88 H88B 110.9 . . ?
O6 C87 C88 106.4(6) . . ?
O6 C87 H87A 110.4 . . ?
O6 C87 H87B 110.4 . . ?
C88 C87 H87A 110.4 . . ?
C88 C87 H87B 110.4 . . ?
H87A C87 H87B 108.6 . . ?
C25 C24 C23 104.6(5) . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
O6 C90 H90A 110.3 . . ?
O6 C90 H90B 110.3 . . ?
O6 C90 C89 106.9(5) . . ?
H90A C90 H90B 108.6 . . ?
C89 C90 H90A 110.3 . . ?
C89 C90 H90B 110.3 . . ?
Cl2 C63 H63A 109.1 . . ?
Cl2 C63 H63B 109.1 . . ?
Cl1 C63 Cl2 112.4(4) . . ?
Cl1 C63 H63A 109.1 . . ?
Cl1 C63 H63B 109.1 . . ?
H63A C63 H63B 107.8 . . ?
O2 C22 H22A 110.1 . . ?
O2 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C21 C22 O2 108.1(6) . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
C88 C89 C90 105.6(5) . . ?
C88 C89 H89A 110.6 . . ?
C88 C89 H89B 110.6 . . ?
C90 C89 H89A 110.6 . . ?
C90 C89 H89B 110.6 . . ?
H89A C89 H89B 108.8 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 C11 114.8(7) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
O5 C83 H83A 111.8 . . ?
O5 C83 H83B 111.8 . . ?
O5 C83 H83C 110.8 . . ?
O5 C83 H83D 110.8 . . ?
H83A C83 H83B 109.6 . . ?
H83C C83 H83D 108.8 . . ?
C84 C83 O5 99.7(9) . . ?
C84 C83 H83A 111.8 . . ?
C84 C83 H83B 111.8 . . ?
C84A C83 O5 104.9(10) . . ?
C84A C83 H83C 110.8 . . ?
C84A C83 H83D 110.8 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
C13A C14 H14D 109.5 . . ?
C13A C14 H14E 109.5 . . ?
C13A C14 H14F 109.5 . . ?
C75 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C75 C76 C77 109.0(8) . . ?
H76A C76 H76B 108.3 . . ?
C77 C76 H76A 109.9 . . ?
C77 C76 H76B 109.9 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 C12 111.2(8) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C21 C20 C19 102.7(6) . . ?
C21 C20 H20A 111.2 . . ?
C21 C20 H20B 111.2 . . ?
C22 C21 C20 106.3(7) . . ?
C22 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
C77A C78 H78D 109.5 . . ?
C77A C78 H78E 109.5 . . ?
C77A C78 H78F 109.5 . . ?
C76 C77 C78 110.3(8) . . ?
C76 C77 H77A 109.6 . . ?
C76 C77 H77B 109.6 . . ?
C78 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
O5 C86 H86A 109.2 . . ?
O5 C86 H86B 109.2 . . ?
H86A C86 H86B 107.9 . . ?
C85 C86 O5 112.1(8) . . ?
C85 C86 H86A 109.2 . . ?
C85 C86 H86B 109.2 . . ?
C86 C85 H85A 112.1 . . ?
C86 C85 H85B 112.1 . . ?
C86 C85 H85C 112.1 . . ?
C86 C85 H85D 112.1 . . ?
C86 C85 C84 98.3(9) . . ?
C86 C85 C84A 98.1(8) . . ?
H85A C85 H85B 109.8 . . ?
H85C C85 H85D 109.8 . . ?
C84 C85 H85A 112.1 . . ?
C84 C85 H85B 112.1 . . ?
C84A C85 H85C 112.1 . . ?
C84A C85 H85D 112.1 . . ?
C83 C84 C85 103.4(12) . . ?
C83 C84 H84A 111.1 . . ?
C83 C84 H84B 111.1 . . ?
C85 C84 H84A 111.1 . . ?
C85 C84 H84B 111.1 . . ?
H84A C84 H84B 109.0 . . ?
C83 C84A C85 90.8(10) . . ?
C83 C84A H84C 113.5 . . ?
C83 C84A H84D 113.5 . . ?
C85 C84A H84C 113.5 . . ?
C85 C84A H84D 113.5 . . ?
H84C C84A H84D 110.8 . . ?
C75 C76A H76C 108.0 . . ?
C75 C76A H76D 108.0 . . ?
H76C C76A H76D 107.2 . . ?
C77A C76A C75 117(2) . . ?
C77A C76A H76C 108.0 . . ?
C77A C76A H76D 108.0 . . ?
C78 C77A C76A 109(3) . . ?
C78 C77A H77C 109.8 . . ?
C78 C77A H77D 109.8 . . ?
C76A C77A H77C 109.8 . . ?
C76A C77A H77D 109.8 . . ?
H77C C77A H77D 108.3 . . ?
C11 C12A H12C 109.6 . . ?
C11 C12A H12D 109.6 . . ?
H12C C12A H12D 108.1 . . ?
C13A C12A C11 110(2) . . ?
C13A C12A H12C 109.6 . . ?
C13A C12A H12D 109.6 . . ?
C14 C13A H13C 109.6 . . ?
C14 C13A H13D 109.6 . . ?
C12A C13A C14 110(2) . . ?
C12A C13A H13C 109.6 . . ?
C12A C13A H13D 109.6 . . ?
H13C C13A H13D 108.1 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT112_solve_a             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       a/2         97 %Fit  
RESPONSE: After applying ADDSYM in Platon, it does not find any
additional symmetry elements. This may be due to the highly disordered
n-butyl groups present.
;
_vrf_PLAT213_solve_a             
;
PROBLEM: Atom F3              has ADP max/min Ratio .....        4.7 prolat
RESPONSE: The C6F5 ring that this fluorine is part of is 
disordered, however, modelling of this disorder was unsuccessful.
;
_vrf_PLAT220_solve_a             
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.8 Ratio 
RESPONSE: The C6F5 ring that this carbon is part of is 
disordered, however, modelling of this disorder was unsuccessful.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_6004_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919823'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H40 Na O5, C47 H5 B2 F36 N2'
_chemical_formula_sum            'C67 H45 B2 F36 N2 Na O5'
_chemical_formula_weight         1686.66
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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                   15.937(3)
_cell_length_b                   25.254(4)
_cell_length_c                   18.608(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.941(3)
_cell_angle_gamma                90
_cell_volume                     7164(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0489 before and 0.0430 after correction. The Ratio of minimum to maximum transmission is 0.8628. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62821
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         1.400
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9872
_reflns_number_total             16890
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         16890
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.1336
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+16.6377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1751
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 O5-C48A
 1.43 with sigma of 0.02
 C48A-C49
 1.53 with sigma of 0.02
 C48-C49
 1.53 with sigma of 0.02
 C48-O5
 1.43 with sigma of 0.02
 C60A-O1
 1.43 with sigma of 0.02
 C60-O1
 1.43 with sigma of 0.02
 C60A-C61
 1.53 with sigma of 0.02
 C60-C61
 1.53 with sigma of 0.02
 C48-C50
 2.37 with sigma of 0.04
 C48A-C50
 2.37 with sigma of 0.04
 C49-C51
 2.37 with sigma of 0.04
 C48-C51
 2.37 with sigma of 0.04
 C60A-C63
 2.37 with sigma of 0.04
 C60A-C62
 2.37 with sigma of 0.04
 C61-C63
 2.37 with sigma of 0.04
 C60-C63
 2.37 with sigma of 0.04
 C48A-C51
 2.37 with sigma of 0.001
3. Rigid bond restraints
 C60A, C61, O1, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C48, C48A, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1A, F3A, F2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C49 \\sim C48 \\sim O5 \\sim C48A: within 1.7A with sigma of 0.05 and sigma for
terminal atoms of 0.08
O1 \\sim C60A \\sim C60 \\sim C61: within 1.7A with sigma of 0.05 and sigma for
terminal atoms of 0.08
F3A \\sim F1A \\sim F2A: within 1.7A with sigma of 0.05 and sigma for terminal
atoms of 0.08
5. Others
 Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(H49A)=Sof(H49B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(H61C)=Sof(H61D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=1-FVAR(2)
 Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(2)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(3)
 Sof(F3)=Sof(F1)=Sof(F2)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C49(H49A,H49B), C49(H49C,H49D), C58(H58A,H58B), C51(H51A,
 H51B), C66(H66A,H66B), C55(H55A,H55B), C67(H67A,H67B), C59(H59A,H59B),
 C61(H61A,H61B), C61(H61C,H61D), C65(H65A,H65B), C63(H63A,H63B), C62(H62A,H62B),
  C64(H64A,H64B), C56(H56A,H56B), C60(H60A,H60B), C48(H48A,H48B), C54(H54A,
 H54B), C57(H57A,H57B), C52(H52A,H52B), C53(H53A,H53B), C48A(H48C,H48D),
 C60A(H60C,H60D)
6.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C41(H41), C45(H45), C43(H43)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Na1 Na 0.23224(11) 0.58865(7) 0.71507(10) 0.0398(4) Uani 1 1 d . . . . .
F26 F 0.41285(13) 0.75544(8) 0.21640(11) 0.0231(4) Uani 1 1 d . . . . .
F31 F 0.57931(13) 0.74126(8) 0.33459(11) 0.0236(4) Uani 1 1 d . . . . .
F7 F 0.02870(13) 0.71889(8) 0.25466(11) 0.0249(5) Uani 1 1 d . . . . .
F17 F 0.01761(13) 0.78269(8) 0.36750(11) 0.0253(5) Uani 1 1 d . . . . .
F22 F 0.53774(14) 0.58342(8) 0.24450(11) 0.0254(5) Uani 1 1 d . . . . .
F21 F 0.26144(13) 0.66846(8) 0.46135(11) 0.0255(5) Uani 1 1 d . . . . .
F27 F 0.55394(13) 0.56747(8) 0.42428(11) 0.0256(5) Uani 1 1 d . . . . .
F36 F 0.41501(13) 0.61733(8) 0.44833(11) 0.0244(5) Uani 1 1 d . . . . .
F16 F 0.28054(14) 0.77733(9) 0.52771(11) 0.0278(5) Uani 1 1 d . . . . .
F11 F 0.26520(13) 0.83884(8) 0.27968(11) 0.0256(5) Uani 1 1 d . . . . .
F28 F 0.71761(14) 0.57284(9) 0.50794(12) 0.0311(5) Uani 1 1 d . . . . .
F32 F 0.35822(14) 0.57917(9) 0.18889(11) 0.0280(5) Uani 1 1 d . . . . .
F30 F 0.74363(14) 0.74506(8) 0.41963(12) 0.0292(5) Uani 1 1 d . . . . .
F18 F -0.07673(13) 0.72261(9) 0.43298(12) 0.0316(5) Uani 1 1 d . . . . .
F12 F 0.11758(15) 0.87947(9) 0.31913(12) 0.0320(5) Uani 1 1 d . . . . .
F20 F 0.16771(15) 0.61147(9) 0.52992(12) 0.0333(5) Uani 1 1 d . . . . .
F29 F 0.81546(14) 0.66143(9) 0.51116(12) 0.0329(5) Uani 1 1 d . . . . .
F25 F 0.45984(15) 0.76861(9) 0.09263(12) 0.0332(5) Uani 1 1 d . . . . .
F19 F -0.00212(15) 0.63599(9) 0.51620(12) 0.0340(5) Uani 1 1 d . . . . .
F8 F -0.02500(14) 0.73839(9) 0.10894(11) 0.0333(5) Uani 1 1 d . . . . .
F23 F 0.58499(15) 0.59816(9) 0.11960(12) 0.0357(6) Uani 1 1 d . . . . .
F10 F 0.21112(16) 0.85577(9) 0.13223(12) 0.0364(6) Uani 1 1 d . . . . .
F9 F 0.06403(16) 0.80736(10) 0.04514(11) 0.0373(6) Uani 1 1 d . . . . .
F15 F 0.29129(17) 0.86189(10) 0.61505(12) 0.0412(6) Uani 1 1 d . . . . .
F13 F 0.12688(17) 0.96128(9) 0.40805(14) 0.0406(6) Uani 1 1 d . . . . .
F24 F 0.54719(16) 0.69070(10) 0.04163(12) 0.0404(6) Uani 1 1 d . . . . .
F33 F 0.26339(16) 0.49715(9) 0.20440(13) 0.0405(6) Uani 1 1 d . . . . .
F14 F 0.21298(18) 0.95488(10) 0.55753(14) 0.0458(7) Uani 1 1 d . . . . .
F35 F 0.31445(17) 0.53569(10) 0.46131(13) 0.0417(6) Uani 1 1 d . . . . .
F34 F 0.23797(18) 0.47371(10) 0.33923(15) 0.0500(7) Uani 1 1 d . . . . .
N2 N 0.39945(17) 0.70207(11) 0.34463(15) 0.0152(6) Uani 1 1 d . . . . .
N1 N 0.29066(18) 0.74696(11) 0.36944(15) 0.0171(6) Uani 1 1 d . . . . .
F6 F 0.0787(2) 0.56991(15) 0.31701(17) 0.0773(11) Uani 1 1 d . . . . .
F3 F 0.1615(19) 0.6262(7) 0.0137(10) 0.084(6) Uani 0.46(4) 1 d . . P A 1
O4 O 0.3515(2) 0.57664(11) 0.66970(17) 0.0418(8) Uani 1 1 d . . . . .
O2 O 0.1950(2) 0.50050(12) 0.69229(17) 0.0452(8) Uani 1 1 d . . . . .
F5 F 0.0678(2) 0.53035(12) 0.2152(2) 0.0796(11) Uani 1 1 d . . . . .
F4 F -0.0176(2) 0.59382(15) 0.2171(3) 0.0949(13) Uani 1 1 d . . . . .
O3 O 0.3160(2) 0.58066(16) 0.83998(17) 0.0557(10) Uani 1 1 d . . . . .
O1 O 0.0926(2) 0.60580(14) 0.7246(2) 0.0610(10) Uani 1 1 d D U . . .
O5 O 0.2524(2) 0.67827(13) 0.7104(2) 0.0658(11) Uani 1 1 d D U . . .
C37 C 0.3114(2) 0.70858(13) 0.32754(18) 0.0154(7) Uani 1 1 d . . . . .
C38 C 0.4350(2) 0.73880(14) 0.39999(18) 0.0177(7) Uani 1 1 d . . . . .
H38 H 0.495852 0.743905 0.423743 0.021 Uiso 1 1 calc R . . . .
F1 F 0.2596(8) 0.6823(8) 0.0491(8) 0.055(4) Uani 0.46(4) 1 d . . P A 1
C40 C 0.2466(2) 0.67827(13) 0.26725(18) 0.0174(7) Uani 1 1 d . . . . .
C30 C 0.5963(2) 0.61331(14) 0.42095(19) 0.0197(7) Uani 1 1 d . . . . .
F2 F 0.1272(17) 0.7051(10) 0.0184(12) 0.072(6) Uani 0.46(4) 1 d . . P A 1
C25 C 0.5546(2) 0.65493(13) 0.37566(19) 0.0184(7) Uani 1 1 d . . . . .
C24 C 0.4525(2) 0.71397(14) 0.19401(19) 0.0206(7) Uani 1 1 d . . . . .
C27 C 0.6962(2) 0.70108(15) 0.42179(19) 0.0221(8) Uani 1 1 d . . . . .
C1 C 0.2033(2) 0.82345(14) 0.41729(19) 0.0201(7) Uani 1 1 d . . . . .
C39 C 0.3697(2) 0.76622(14) 0.41495(18) 0.0174(7) Uani 1 1 d . . . . .
H39 H 0.376555 0.794011 0.450609 0.021 Uiso 1 1 calc R . . . .
C8 C 0.1924(2) 0.81267(14) 0.23931(19) 0.0201(7) Uani 1 1 d . . . . .
C19 C 0.4691(2) 0.66753(14) 0.23580(18) 0.0188(7) Uani 1 1 d . . . . .
C29 C 0.6828(2) 0.61487(14) 0.46540(19) 0.0221(8) Uani 1 1 d . . . . .
C26 C 0.6100(2) 0.69762(14) 0.37737(19) 0.0189(7) Uani 1 1 d . . . . .
C28 C 0.7324(2) 0.65929(15) 0.4662(2) 0.0238(8) Uani 1 1 d . . . . .
C14 C 0.0564(2) 0.73918(14) 0.40520(19) 0.0212(8) Uani 1 1 d . . . . .
C18 C 0.1765(2) 0.68400(15) 0.45139(19) 0.0215(8) Uani 1 1 d . . . . .
C41 C 0.2436(2) 0.68626(14) 0.19239(19) 0.0200(7) Uani 1 1 d . . . . .
H41 H 0.282587 0.710791 0.180280 0.024 Uiso 1 1 calc R . . . .
C7 C 0.1491(2) 0.77894(14) 0.27630(18) 0.0183(7) Uani 1 1 d . . . . .
C13 C 0.1427(2) 0.72735(14) 0.40715(18) 0.0192(7) Uani 1 1 d . . . . .
C20 C 0.5147(2) 0.62990(14) 0.20721(19) 0.0219(8) Uani 1 1 d . . . . .
C6 C 0.2430(2) 0.82281(15) 0.49413(19) 0.0226(8) Uani 1 1 d . . . . .
C2 C 0.1641(2) 0.87213(15) 0.3917(2) 0.0240(8) Uani 1 1 d . . . . .
C31 C 0.3954(2) 0.60195(13) 0.31930(19) 0.0189(7) Uani 1 1 d . . . . .
C45 C 0.1881(2) 0.64257(14) 0.2840(2) 0.0213(7) Uani 1 1 d . . . . .
H45 H 0.189439 0.636718 0.334719 0.026 Uiso 1 1 calc R . . . .
C5 C 0.2488(3) 0.86594(16) 0.5417(2) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.1664(3) 0.82219(15) 0.1637(2) 0.0250(8) Uani 1 1 d . . . . .
C23 C 0.4770(2) 0.72211(15) 0.12917(19) 0.0231(8) Uani 1 1 d . . . . .
C21 C 0.5399(2) 0.63630(15) 0.1428(2) 0.0255(8) Uani 1 1 d . . . . .
C32 C 0.3535(2) 0.56966(14) 0.2588(2) 0.0226(8) Uani 1 1 d . . . . .
C17 C 0.1298(2) 0.65315(15) 0.48748(19) 0.0237(8) Uani 1 1 d . . . . .
C36 C 0.3794(2) 0.58788(14) 0.3863(2) 0.0220(8) Uani 1 1 d . . . . .
C12 C 0.0762(2) 0.75496(14) 0.22851(19) 0.0198(7) Uani 1 1 d . . . . .
C11 C 0.0468(2) 0.76359(15) 0.1520(2) 0.0239(8) Uani 1 1 d . . . . .
C15 C 0.0071(2) 0.70917(16) 0.4397(2) 0.0243(8) Uani 1 1 d . . . . .
C42 C 0.1842(2) 0.65868(15) 0.1356(2) 0.0248(8) Uani 1 1 d . . . . .
C3 C 0.1669(3) 0.91598(16) 0.4371(2) 0.0299(9) Uani 1 1 d . . . . .
C44 C 0.1284(2) 0.61574(15) 0.2269(2) 0.0247(8) Uani 1 1 d . . . . .
C16 C 0.0436(2) 0.66547(15) 0.4811(2) 0.0245(8) Uani 1 1 d . . . . .
C4 C 0.2092(3) 0.91263(16) 0.5119(2) 0.0323(10) Uani 1 1 d . . . . .
C10 C 0.0915(3) 0.79731(16) 0.11900(19) 0.0264(8) Uani 1 1 d . . . . .
C43 C 0.1255(2) 0.62344(15) 0.1523(2) 0.0274(8) Uani 1 1 d . . . . .
H43 H 0.084091 0.604901 0.113290 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3281(3) 0.54581(16) 0.3943(2) 0.0298(9) Uani 1 1 d . . . . .
C22 C 0.5206(3) 0.68300(16) 0.1038(2) 0.0296(9) Uani 1 1 d . . . . .
C33 C 0.3017(3) 0.52672(15) 0.2652(2) 0.0287(9) Uani 1 1 d . . . . .
C46 C 0.0642(3) 0.57819(17) 0.2440(3) 0.0377(10) Uani 1 1 d . . . . .
C34 C 0.2892(3) 0.51460(16) 0.3333(2) 0.0329(9) Uani 1 1 d . . . . .
C50 C 0.2185(3) 0.76796(16) 0.7089(2) 0.0347(10) Uani 1 1 d D . . . .
H50A H 0.185646 0.770633 0.746470 0.042 Uiso 1 1 calc R . . . .
H50B H 0.206403 0.799599 0.676085 0.042 Uiso 1 1 calc R . . . .
C47 C 0.1819(3) 0.66781(18) 0.0557(2) 0.0379(10) Uani 1 1 d . . . . .
B1 B 0.4530(3) 0.65610(15) 0.3177(2) 0.0166(8) Uani 1 1 d . . . . .
B2 B 0.1951(2) 0.76871(16) 0.3663(2) 0.0170(8) Uani 1 1 d . . . . .
C49 C 0.3164(3) 0.76056(19) 0.7462(3) 0.0514(13) Uani 1 1 d D U . . .
H49A H 0.350472 0.767329 0.710332 0.062 Uiso 0.66(2) 1 calc R . P B 1
H49B H 0.337777 0.784219 0.790142 0.062 Uiso 0.66(2) 1 calc R . P B 1
H49C H 0.330929 0.770909 0.799714 0.062 Uiso 0.34(2) 1 calc R . P B 2
H49D H 0.349782 0.783784 0.721511 0.062 Uiso 0.34(2) 1 calc R . P B 2
C58 C 0.4875(3) 0.5374(2) 0.6798(3) 0.0478(12) Uani 1 1 d . . . . .
H58A H 0.521003 0.541232 0.733410 0.057 Uiso 1 1 calc R . . . .
H58B H 0.514268 0.509109 0.656855 0.057 Uiso 1 1 calc R . . . .
C51 C 0.1974(3) 0.7179(2) 0.6645(3) 0.0547(13) Uani 1 1 d D . . . .
H51A H 0.134722 0.708694 0.654547 0.066 Uiso 1 1 calc R . . . .
H51B H 0.210580 0.721575 0.615869 0.066 Uiso 1 1 calc R . . . .
C66 C 0.2173(5) 0.4097(2) 0.7094(3) 0.0648(16) Uani 1 1 d . . . . .
H66A H 0.205278 0.379452 0.738723 0.078 Uiso 1 1 calc R . . . .
H66B H 0.274076 0.403958 0.698839 0.078 Uiso 1 1 calc R . . . .
C55 C 0.2857(3) 0.5887(2) 0.9034(3) 0.0536(13) Uani 1 1 d . . . . .
H55A H 0.244614 0.560187 0.907304 0.064 Uiso 1 1 calc R . . . .
H55B H 0.254895 0.623123 0.899652 0.064 Uiso 1 1 calc R . . . .
C67 C 0.2161(4) 0.4614(2) 0.7490(3) 0.0526(13) Uani 1 1 d . . . . .
H67A H 0.171612 0.460585 0.776573 0.063 Uiso 1 1 calc R . . . .
H67B H 0.274206 0.468621 0.785116 0.063 Uiso 1 1 calc R . . . .
C59 C 0.3891(3) 0.52631(19) 0.6699(3) 0.0539(14) Uani 1 1 d . . . . .
H59A H 0.361911 0.507568 0.622057 0.065 Uiso 1 1 calc R . . . .
H59B H 0.381728 0.504570 0.711930 0.065 Uiso 1 1 calc R . . . .
C61 C 0.0027(4) 0.6299(2) 0.7961(4) 0.0681(17) Uani 1 1 d D U . . .
H61A H 0.025565 0.605091 0.838487 0.082 Uiso 0.808(11) 1 calc R . P C 1
H61B H -0.029453 0.658983 0.812100 0.082 Uiso 0.808(11) 1 calc R . P C 1
H61C H 0.001451 0.668697 0.788263 0.082 Uiso 0.192(11) 1 calc R . P C 2
H61D H -0.016893 0.621977 0.840765 0.082 Uiso 0.192(11) 1 calc R . P C 2
C65 C 0.1429(4) 0.4182(2) 0.6373(3) 0.0591(15) Uani 1 1 d . . . . .
H65A H 0.148519 0.394308 0.596692 0.071 Uiso 1 1 calc R . . . .
H65B H 0.084919 0.412747 0.645544 0.071 Uiso 1 1 calc R . . . .
C63 C 0.0154(4) 0.5760(2) 0.6932(4) 0.0643(16) Uani 1 1 d D . . . .
H63A H 0.024468 0.538168 0.707338 0.077 Uiso 1 1 calc R . . . .
H63B H -0.004165 0.579011 0.637778 0.077 Uiso 1 1 calc R . . . .
C62 C -0.0525(4) 0.6026(2) 0.7293(5) 0.091(3) Uani 1 1 d D . . . .
H62A H -0.090541 0.628032 0.693941 0.110 Uiso 1 1 calc R . . . .
H62B H -0.089774 0.575530 0.743349 0.110 Uiso 1 1 calc R . . . .
C64 C 0.1565(4) 0.4754(2) 0.6195(3) 0.0621(15) Uani 1 1 d . . . . .
H64A H 0.196513 0.478119 0.587809 0.075 Uiso 1 1 calc R . . . .
H64B H 0.099904 0.492297 0.592876 0.075 Uiso 1 1 calc R . . . .
C56 C 0.3925(5) 0.6105(2) 0.6301(3) 0.0680(17) Uani 1 1 d . . . . .
H56A H 0.397120 0.646806 0.651008 0.082 Uiso 1 1 calc R . . . .
H56B H 0.358373 0.611948 0.576332 0.082 Uiso 1 1 calc R . . . .
C60 C 0.0754(4) 0.6509(2) 0.7664(3) 0.0427(18) Uani 0.808(11) 1 d D U P C 1
H60A H 0.055730 0.681925 0.733316 0.051 Uiso 0.808(11) 1 calc R . P C 1
H60B H 0.127956 0.660618 0.807830 0.051 Uiso 0.808(11) 1 calc R . P C 1
C48 C 0.3221(5) 0.7037(3) 0.7695(4) 0.035(2) Uani 0.66(2) 1 d D U P B 1
H48A H 0.380185 0.688657 0.771810 0.042 Uiso 0.66(2) 1 calc R . P B 1
H48B H 0.311837 0.699623 0.819164 0.042 Uiso 0.66(2) 1 calc R . P B 1
C54 C 0.3654(4) 0.5881(4) 0.9706(3) 0.091(2) Uani 1 1 d . . . . .
H54A H 0.375437 0.623574 0.994360 0.109 Uiso 1 1 calc R . . . .
H54B H 0.358156 0.562166 1.008218 0.109 Uiso 1 1 calc R . . . .
C57 C 0.4824(4) 0.5878(4) 0.6390(4) 0.109(3) Uani 1 1 d . . . . .
H57A H 0.491322 0.581654 0.589187 0.131 Uiso 1 1 calc R . . . .
H57B H 0.528227 0.612489 0.667655 0.131 Uiso 1 1 calc R . . . .
C52 C 0.4103(4) 0.5702(4) 0.8665(3) 0.097(3) Uani 1 1 d . . . . .
H52A H 0.423095 0.534446 0.850614 0.116 Uiso 1 1 calc R . . . .
H52B H 0.442415 0.596514 0.845068 0.116 Uiso 1 1 calc R . . . .
C53 C 0.4360(4) 0.5737(5) 0.9435(3) 0.130(4) Uani 1 1 d . . . . .
H53A H 0.483352 0.600356 0.959779 0.156 Uiso 1 1 calc R . . . .
H53B H 0.459730 0.539120 0.965228 0.156 Uiso 1 1 calc R . . . .
C48A C 0.3430(9) 0.7028(6) 0.740(2) 0.128(10) Uani 0.34(2) 1 d D U P B 2
H48C H 0.378206 0.698573 0.704813 0.153 Uiso 0.34(2) 1 calc R . P B 2
H48D H 0.375663 0.688106 0.789940 0.153 Uiso 0.34(2) 1 calc R . P B 2
C60A C 0.0906(13) 0.6085(15) 0.8047(10) 0.090(8) Uani 0.192(11) 1 d D U P C 2
H60C H 0.097781 0.572990 0.828297 0.108 Uiso 0.192(11) 1 calc R . P C 2
H60D H 0.136758 0.632401 0.834985 0.108 Uiso 0.192(11) 1 calc R . P C 2
F3A F 0.1824(11) 0.6237(6) 0.0190(9) 0.068(4) Uani 0.54(4) 1 d . U P A 2
F1A F 0.2441(19) 0.6981(13) 0.0484(8) 0.125(7) Uani 0.54(4) 1 d . U P A 2
F2A F 0.1063(18) 0.6896(13) 0.0208(8) 0.085(6) Uani 0.54(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O4 2.314(3) . ?
Na1 O2 2.311(3) . ?
Na1 O3 2.327(4) . ?
Na1 O1 2.325(4) . ?
Na1 O5 2.291(4) . ?
F26 C24 1.350(4) . ?
F31 C26 1.364(4) . ?
F7 C12 1.362(4) . ?
F17 C14 1.352(4) . ?
F22 C20 1.358(4) . ?
F21 C18 1.370(4) . ?
F27 C30 1.350(4) . ?
F36 C36 1.351(4) . ?
F16 C6 1.360(4) . ?
F11 C8 1.356(4) . ?
F28 C29 1.343(4) . ?
F32 C32 1.346(4) . ?
F30 C27 1.351(4) . ?
F18 C15 1.348(4) . ?
F12 C2 1.350(4) . ?
F20 C17 1.349(4) . ?
F29 C28 1.346(4) . ?
F25 C23 1.345(4) . ?
F19 C16 1.338(4) . ?
F8 C11 1.349(4) . ?
F23 C21 1.346(4) . ?
F10 C9 1.347(4) . ?
F9 C10 1.340(4) . ?
F15 C5 1.339(4) . ?
F13 C3 1.344(5) . ?
F24 C22 1.356(4) . ?
F33 C33 1.344(4) . ?
F14 C4 1.354(4) . ?
F35 C35 1.352(4) . ?
F34 C34 1.341(4) . ?
N2 C37 1.356(4) . ?
N2 C38 1.379(4) . ?
N2 B1 1.605(5) . ?
N1 C37 1.344(4) . ?
N1 C39 1.385(4) . ?
N1 B2 1.603(5) . ?
F6 C46 1.327(5) . ?
F3 C47 1.294(14) . ?
O4 C59 1.405(5) . ?
O4 C56 1.408(6) . ?
O2 C67 1.412(6) . ?
O2 C64 1.458(6) . ?
F5 C46 1.329(5) . ?
F4 C46 1.313(5) . ?
O3 C55 1.415(5) . ?
O3 C52 1.463(7) . ?
O1 C63 1.414(6) . ?
O1 C60 1.448(6) . ?
O1 C60A 1.501(17) . ?
O5 C51 1.437(6) . ?
O5 C48 1.464(7) . ?
O5 C48A 1.520(13) . ?
C37 C40 1.495(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.346(5) . ?
F1 C47 1.330(14) . ?
C40 C41 1.395(5) . ?
C40 C45 1.395(5) . ?
C30 C25 1.389(5) . ?
C30 C29 1.387(5) . ?
F2 C47 1.33(2) . ?
C25 C26 1.387(5) . ?
C25 B1 1.664(5) . ?
C24 C19 1.389(5) . ?
C24 C23 1.387(5) . ?
C27 C26 1.384(5) . ?
C27 C28 1.361(5) . ?
C1 C6 1.385(5) . ?
C1 C2 1.398(5) . ?
C1 B2 1.660(5) . ?
C39 H39 0.9500 . ?
C8 C7 1.397(5) . ?
C8 C9 1.367(5) . ?
C19 C20 1.393(5) . ?
C19 B1 1.643(5) . ?
C29 C28 1.369(5) . ?
C14 C13 1.397(5) . ?
C14 C15 1.378(5) . ?
C18 C13 1.381(5) . ?
C18 C17 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(5) . ?
C7 C12 1.380(5) . ?
C7 B2 1.642(5) . ?
C13 B2 1.654(5) . ?
C20 C21 1.380(5) . ?
C6 C5 1.390(5) . ?
C2 C3 1.385(5) . ?
C31 C32 1.393(5) . ?
C31 C36 1.390(5) . ?
C31 B1 1.652(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(5) . ?
C5 C4 1.375(6) . ?
C9 C10 1.390(5) . ?
C23 C22 1.369(5) . ?
C21 C22 1.372(5) . ?
C32 C33 1.390(5) . ?
C17 C16 1.379(5) . ?
C36 C35 1.374(5) . ?
C12 C11 1.381(5) . ?
C11 C10 1.366(5) . ?
C15 C16 1.374(5) . ?
C42 C43 1.390(5) . ?
C42 C47 1.494(5) . ?
C3 C4 1.362(6) . ?
C44 C43 1.388(5) . ?
C44 C46 1.496(5) . ?
C43 H43 0.9500 . ?
C35 C34 1.372(6) . ?
C33 C34 1.374(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.523(6) . ?
C50 C51 1.494(6) . ?
C47 F3A 1.308(13) . ?
C47 F1A 1.290(15) . ?
C47 F2A 1.31(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 H49C 0.9900 . ?
C49 H49D 0.9900 . ?
C49 C48 1.494(9) . ?
C49 C48A 1.531(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.550(7) . ?
C58 C57 1.471(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.502(7) . ?
C66 C65 1.525(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.500(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C61 C62 1.469(9) . ?
C61 C60 1.518(7) . ?
C61 C60A 1.466(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.512(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.580(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.410(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.374(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C60A H60C 0.9900 . ?
C60A H60D 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
O4 Na1 O3 93.44(13) . . ?
O4 Na1 O1 163.57(15) . . ?
O2 Na1 O4 90.08(12) . . ?
O2 Na1 O3 98.14(14) . . ?
O2 Na1 O1 89.60(13) . . ?
O1 Na1 O3 102.87(14) . . ?
O5 Na1 O4 88.65(14) . . ?
O5 Na1 O2 167.42(15) . . ?
O5 Na1 O3 94.43(15) . . ?
O5 Na1 O1 88.10(14) . . ?
C37 N2 C38 105.4(3) . . ?
C37 N2 B1 128.5(3) . . ?
C38 N2 B1 125.4(3) . . ?
C37 N1 C39 105.9(3) . . ?
C37 N1 B2 128.1(3) . . ?
C39 N1 B2 125.9(3) . . ?
C59 O4 Na1 120.8(3) . . ?
C59 O4 C56 106.8(4) . . ?
C56 O4 Na1 131.8(3) . . ?
C67 O2 Na1 123.0(3) . . ?
C67 O2 C64 109.5(4) . . ?
C64 O2 Na1 127.2(3) . . ?
C55 O3 Na1 125.8(3) . . ?
C55 O3 C52 108.2(4) . . ?
C52 O3 Na1 125.9(3) . . ?
C63 O1 Na1 127.2(3) . . ?
C63 O1 C60 111.3(4) . . ?
C63 O1 C60A 99.7(12) . . ?
C60 O1 Na1 121.5(3) . . ?
C60A O1 Na1 112.4(7) . . ?
C51 O5 Na1 130.0(3) . . ?
C51 O5 C48 109.8(4) . . ?
C51 O5 C48A 106.4(7) . . ?
C48 O5 Na1 119.3(4) . . ?
C48A O5 Na1 121.2(6) . . ?
N2 C37 C40 123.7(3) . . ?
N1 C37 N2 111.3(3) . . ?
N1 C37 C40 124.9(3) . . ?
N2 C38 H38 125.5 . . ?
C39 C38 N2 109.0(3) . . ?
C39 C38 H38 125.5 . . ?
C41 C40 C37 119.4(3) . . ?
C41 C40 C45 119.0(3) . . ?
C45 C40 C37 121.6(3) . . ?
F27 C30 C25 121.3(3) . . ?
F27 C30 C29 114.8(3) . . ?
C29 C30 C25 123.8(3) . . ?
C30 C25 B1 127.5(3) . . ?
C26 C25 C30 112.7(3) . . ?
C26 C25 B1 119.6(3) . . ?
F26 C24 C19 120.8(3) . . ?
F26 C24 C23 115.4(3) . . ?
C23 C24 C19 123.8(3) . . ?
F30 C27 C26 120.1(3) . . ?
F30 C27 C28 120.9(3) . . ?
C28 C27 C26 119.0(3) . . ?
C6 C1 C2 112.7(3) . . ?
C6 C1 B2 121.1(3) . . ?
C2 C1 B2 125.8(3) . . ?
N1 C39 H39 125.9 . . ?
C38 C39 N1 108.3(3) . . ?
C38 C39 H39 125.9 . . ?
F11 C8 C7 119.3(3) . . ?
F11 C8 C9 116.0(3) . . ?
C9 C8 C7 124.7(3) . . ?
C24 C19 C20 113.4(3) . . ?
C24 C19 B1 127.7(3) . . ?
C20 C19 B1 118.3(3) . . ?
F28 C29 C30 119.8(3) . . ?
F28 C29 C28 120.2(3) . . ?
C28 C29 C30 120.0(3) . . ?
F31 C26 C25 119.8(3) . . ?
F31 C26 C27 115.0(3) . . ?
C27 C26 C25 125.2(3) . . ?
F29 C28 C27 120.8(3) . . ?
F29 C28 C29 120.0(3) . . ?
C27 C28 C29 119.2(3) . . ?
F17 C14 C13 119.0(3) . . ?
F17 C14 C15 116.9(3) . . ?
C15 C14 C13 124.1(3) . . ?
F21 C18 C13 120.4(3) . . ?
F21 C18 C17 115.1(3) . . ?
C17 C18 C13 124.5(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C8 C7 B2 117.4(3) . . ?
C12 C7 C8 113.2(3) . . ?
C12 C7 B2 129.1(3) . . ?
C14 C13 B2 118.6(3) . . ?
C18 C13 C14 113.2(3) . . ?
C18 C13 B2 127.8(3) . . ?
F22 C20 C19 119.2(3) . . ?
F22 C20 C21 116.2(3) . . ?
C21 C20 C19 124.6(3) . . ?
F16 C6 C1 119.5(3) . . ?
F16 C6 C5 115.5(3) . . ?
C1 C6 C5 125.0(4) . . ?
F12 C2 C1 121.5(3) . . ?
F12 C2 C3 114.3(3) . . ?
C3 C2 C1 124.3(3) . . ?
C32 C31 B1 127.4(3) . . ?
C36 C31 C32 113.9(3) . . ?
C36 C31 B1 118.4(3) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.1(3) . . ?
C44 C45 H45 120.0 . . ?
F15 C5 C6 120.6(4) . . ?
F15 C5 C4 120.8(3) . . ?
C4 C5 C6 118.5(3) . . ?
F10 C9 C8 121.2(3) . . ?
F10 C9 C10 119.7(3) . . ?
C8 C9 C10 119.1(3) . . ?
F25 C23 C24 120.1(3) . . ?
F25 C23 C22 120.3(3) . . ?
C22 C23 C24 119.6(3) . . ?
F23 C21 C20 120.8(3) . . ?
F23 C21 C22 120.2(3) . . ?
C22 C21 C20 118.9(3) . . ?
F32 C32 C31 121.9(3) . . ?
F32 C32 C33 115.1(3) . . ?
C33 C32 C31 123.0(3) . . ?
F20 C17 C18 120.9(3) . . ?
F20 C17 C16 119.5(3) . . ?
C18 C17 C16 119.7(3) . . ?
F36 C36 C31 119.0(3) . . ?
F36 C36 C35 116.7(3) . . ?
C35 C36 C31 124.4(3) . . ?
F7 C12 C7 121.0(3) . . ?
F7 C12 C11 114.7(3) . . ?
C7 C12 C11 124.4(3) . . ?
F8 C11 C12 120.8(3) . . ?
F8 C11 C10 119.4(3) . . ?
C10 C11 C12 119.8(3) . . ?
F18 C15 C14 120.2(3) . . ?
F18 C15 C16 120.0(3) . . ?
C16 C15 C14 119.8(3) . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 C47 119.6(4) . . ?
C43 C42 C47 119.9(3) . . ?
F13 C3 C2 120.5(4) . . ?
F13 C3 C4 120.0(4) . . ?
C4 C3 C2 119.5(4) . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 C46 120.5(3) . . ?
C43 C44 C46 118.4(3) . . ?
F19 C16 C17 120.2(3) . . ?
F19 C16 C15 121.2(3) . . ?
C15 C16 C17 118.6(3) . . ?
F14 C4 C5 119.4(4) . . ?
F14 C4 C3 120.7(4) . . ?
C3 C4 C5 119.9(4) . . ?
F9 C10 C9 119.7(3) . . ?
F9 C10 C11 121.4(3) . . ?
C11 C10 C9 118.9(3) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43 120.5 . . ?
F35 C35 C36 120.4(4) . . ?
F35 C35 C34 119.9(3) . . ?
C34 C35 C36 119.6(4) . . ?
F24 C22 C23 120.5(3) . . ?
F24 C22 C21 119.8(3) . . ?
C23 C22 C21 119.7(3) . . ?
F33 C33 C32 119.8(3) . . ?
F33 C33 C34 120.0(3) . . ?
C34 C33 C32 120.1(3) . . ?
F6 C46 F5 104.7(4) . . ?
F6 C46 C44 113.1(3) . . ?
F5 C46 C44 112.2(4) . . ?
F4 C46 F6 107.2(4) . . ?
F4 C46 F5 105.9(4) . . ?
F4 C46 C44 113.1(4) . . ?
F34 C34 C35 120.9(4) . . ?
F34 C34 C33 120.2(4) . . ?
C35 C34 C33 118.9(3) . . ?
H50A C50 H50B 109.4 . . ?
C49 C50 H50A 111.7 . . ?
C49 C50 H50B 111.7 . . ?
C51 C50 H50A 111.7 . . ?
C51 C50 H50B 111.7 . . ?
C51 C50 C49 100.6(4) . . ?
F3 C47 F1 104.1(12) . . ?
F3 C47 F2 104.4(15) . . ?
F3 C47 C42 113.9(9) . . ?
F1 C47 F2 104.1(12) . . ?
F1 C47 C42 112.4(7) . . ?
F2 C47 C42 116.7(9) . . ?
F3A C47 C42 112.8(8) . . ?
F3A C47 F2A 104.1(12) . . ?
F1A C47 C42 113.6(7) . . ?
F1A C47 F3A 109.1(15) . . ?
F1A C47 F2A 108.8(12) . . ?
F2A C47 C42 108.0(10) . . ?
N2 B1 C25 108.5(3) . . ?
N2 B1 C19 113.8(3) . . ?
N2 B1 C31 104.1(3) . . ?
C19 B1 C25 102.7(3) . . ?
C19 B1 C31 113.5(3) . . ?
C31 B1 C25 114.5(3) . . ?
N1 B2 C1 110.5(3) . . ?
N1 B2 C7 103.2(2) . . ?
N1 B2 C13 111.6(3) . . ?
C7 B2 C1 112.9(3) . . ?
C7 B2 C13 115.6(3) . . ?
C13 B2 C1 103.2(3) . . ?
C50 C49 H49A 111.3 . . ?
C50 C49 H49B 111.3 . . ?
C50 C49 H49C 109.5 . . ?
C50 C49 H49D 109.5 . . ?
C50 C49 C48A 110.7(4) . . ?
H49A C49 H49B 109.2 . . ?
H49C C49 H49D 108.1 . . ?
C48 C49 C50 102.6(4) . . ?
C48 C49 H49A 111.3 . . ?
C48 C49 H49B 111.3 . . ?
C48A C49 H49C 109.5 . . ?
C48A C49 H49D 109.5 . . ?
H58A C58 H58B 109.4 . . ?
C59 C58 H58A 111.5 . . ?
C59 C58 H58B 111.5 . . ?
C57 C58 H58A 111.5 . . ?
C57 C58 H58B 111.5 . . ?
C57 C58 C59 101.2(4) . . ?
O5 C51 C50 105.1(4) . . ?
O5 C51 H51A 110.7 . . ?
O5 C51 H51B 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
H66A C66 H66B 109.4 . . ?
C67 C66 H66A 111.6 . . ?
C67 C66 H66B 111.6 . . ?
C67 C66 C65 101.1(4) . . ?
C65 C66 H66A 111.6 . . ?
C65 C66 H66B 111.6 . . ?
O3 C55 H55A 110.5 . . ?
O3 C55 H55B 110.5 . . ?
O3 C55 C54 106.4(4) . . ?
H55A C55 H55B 108.6 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
O2 C67 C66 106.0(4) . . ?
O2 C67 H67A 110.5 . . ?
O2 C67 H67B 110.5 . . ?
C66 C67 H67A 110.5 . . ?
C66 C67 H67B 110.5 . . ?
H67A C67 H67B 108.7 . . ?
O4 C59 C58 104.6(4) . . ?
O4 C59 H59A 110.8 . . ?
O4 C59 H59B 110.8 . . ?
C58 C59 H59A 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
H61A C61 H61B 109.4 . . ?
H61C C61 H61D 109.0 . . ?
C62 C61 H61A 111.6 . . ?
C62 C61 H61B 111.6 . . ?
C62 C61 H61C 111.0 . . ?
C62 C61 H61D 111.0 . . ?
C62 C61 C60 100.8(5) . . ?
C60 C61 H61A 111.6 . . ?
C60 C61 H61B 111.6 . . ?
C60A C61 H61C 111.0 . . ?
C60A C61 H61D 111.0 . . ?
C60A C61 C62 103.7(11) . . ?
C66 C65 H65A 111.4 . . ?
C66 C65 H65B 111.4 . . ?
H65A C65 H65B 109.3 . . ?
C64 C65 C66 101.7(4) . . ?
C64 C65 H65A 111.4 . . ?
C64 C65 H65B 111.4 . . ?
O1 C63 H63A 111.2 . . ?
O1 C63 H63B 111.2 . . ?
O1 C63 C62 102.6(4) . . ?
H63A C63 H63B 109.2 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
C61 C62 C63 104.1(5) . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 109.0 . . ?
O2 C64 C65 105.1(4) . . ?
O2 C64 H64A 110.7 . . ?
O2 C64 H64B 110.7 . . ?
C65 C64 H64A 110.7 . . ?
C65 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?
O4 C56 H56A 110.5 . . ?
O4 C56 H56B 110.5 . . ?
O4 C56 C57 106.3(4) . . ?
H56A C56 H56B 108.7 . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
O1 C60 C61 101.8(4) . . ?
O1 C60 H60A 111.4 . . ?
O1 C60 H60B 111.4 . . ?
C61 C60 H60A 111.4 . . ?
C61 C60 H60B 111.4 . . ?
H60A C60 H60B 109.3 . . ?
O5 C48 C49 103.6(5) . . ?
O5 C48 H48A 111.0 . . ?
O5 C48 H48B 111.0 . . ?
C49 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C55 C54 H54A 110.5 . . ?
C55 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C53 C54 C55 106.0(5) . . ?
C53 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
C58 C57 C56 107.1(5) . . ?
C58 C57 H57A 110.3 . . ?
C58 C57 H57B 110.3 . . ?
C56 C57 H57A 110.3 . . ?
C56 C57 H57B 110.3 . . ?
H57A C57 H57B 108.6 . . ?
O3 C52 H52A 110.2 . . ?
O3 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C53 C52 O3 107.8(5) . . ?
C53 C52 H52A 110.2 . . ?
C53 C52 H52B 110.2 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 C54 111.3(6) . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
O5 C48A C49 99.3(8) . . ?
O5 C48A H48C 111.9 . . ?
O5 C48A H48D 111.9 . . ?
C49 C48A H48C 111.9 . . ?
C49 C48A H48D 111.9 . . ?
H48C C48A H48D 109.6 . . ?
O1 C60A H60C 111.4 . . ?
O1 C60A H60D 111.4 . . ?
C61 C60A O1 101.7(11) . . ?
C61 C60A H60C 111.4 . . ?
C61 C60A H60D 111.4 . . ?
H60C C60A H60D 109.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT410_mo_6004_0m_a_sq     
;
PROBLEM: Short Intra H...H Contact  H56A     ..H48C     .       1.73 Ang.  
RESPONSE: These H atoms are placed in idealized geometries on a disordered THF
molecule, and due to the disorder may no accurately reflect the position of the
actual hydrogen atoms
;
_vrf_PLAT213_mo_6004_0m_a_sq     
;
PROBLEM: Atom F1A             has ADP max/min Ratio .....        4.5 prolat
RESPONSE: This fluorine is part of a rotationally disordered CF3 group
;
_vrf_PLAT241_mo_6004_0m_a_sq     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C57 Check 
RESPONSE: This carbon is part of a disordered THF molecule.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_6038_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919829'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H45 N4 O Pd, C51 H16 B2 F30 N3 O, C H2 Cl2'
_chemical_formula_sum            'C91 H63 B2 Cl2 F30 N7 O2 Pd'
_chemical_formula_weight         2055.40
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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                   15.857(3)
_cell_length_b                   19.087(4)
_cell_length_c                   19.142(4)
_cell_angle_alpha                115.371(3)
_cell_angle_beta                 106.919(3)
_cell_angle_gamma                99.963(4)
_cell_volume                     4701.8(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.852
_cell_measurement_theta_min      2.384
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0337 before and 0.0285 after correction. The Ratio of minimum to maximum transmission is 0.9438. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.922
_diffrn_reflns_theta_min         1.258
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20376
_reflns_number_total             22304
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.062
_refine_diff_density_min         -2.391
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1225
_refine_ls_number_reflns         22304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.027
_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)+(0.0557P)²+7.0976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          SQUEEZE
_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:
 C37(H37), C25(H25), C22(H22), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C53(H53A,H53B), C52(H52A,H52B), C50(H50A,H50B), C51(H51A,
 H51B), C91(H91A,H91B)
2.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C41(H41), C40(H40), C48(H48), C47(H47), C14(H14), C15(H15), C8(H8),
 C30(H30), C45(H45), C10(H10), C9(H9), C20(H20), C18(H18), C32(H32), C19(H19),
 C3(H3), C31(H31), C4(H4), C5(H5)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C), C38(H38A,H38B,
 H38C), C26(H26A,H26B,H26C), C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C12(H12A,
 H12B,H12C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.09993(2) 0.15823(2) 0.45397(2) 0.01400(4) Uani 1 1 d . . . . .
F15 F 0.12878(8) 0.33939(7) 0.20423(8) 0.0210(2) Uani 1 1 d . . . . .
F26 F 0.53731(8) 0.41773(7) 0.17786(7) 0.0217(2) Uani 1 1 d . . . . .
F10 F 0.43046(8) 0.57592(7) 0.24045(7) 0.0206(2) Uani 1 1 d . . . . .
F11 F 0.12446(9) 0.49560(7) 0.06657(7) 0.0217(2) Uani 1 1 d . . . . .
F5 F 0.39378(8) 0.59827(7) 0.38943(7) 0.0209(2) Uani 1 1 d . . . . .
F6 F 0.13233(8) 0.59714(7) 0.22375(8) 0.0223(2) Uani 1 1 d . . . . .
F1 F 0.06260(8) 0.46891(8) 0.26786(8) 0.0239(3) Uani 1 1 d . . . . .
F4 F 0.39181(9) 0.66577(8) 0.54284(8) 0.0281(3) Uani 1 1 d . . . . .
F30 F 0.30880(8) 0.19837(7) -0.09109(7) 0.0237(3) Uani 1 1 d . . . . .
F16 F 0.19506(8) 0.21583(8) 0.10874(9) 0.0257(3) Uani 1 1 d . . . . .
F28 F 0.52277(10) 0.41467(8) -0.07130(8) 0.0302(3) Uani 1 1 d . . . . .
F2 F 0.06282(10) 0.54206(9) 0.41868(9) 0.0322(3) Uani 1 1 d . . . . .
F21 F 0.36394(8) 0.19450(8) 0.20720(8) 0.0235(3) Uani 1 1 d . . . . .
F25 F 0.59282(9) 0.28355(10) 0.12001(10) 0.0324(3) Uani 1 1 d . . . . .
F22 F 0.48451(10) 0.15063(9) 0.29321(9) 0.0323(3) Uani 1 1 d . . . . .
F3 F 0.22653(10) 0.63963(8) 0.56056(8) 0.0309(3) Uani 1 1 d . . . . .
F14 F -0.03303(10) 0.22533(8) 0.07597(9) 0.0299(3) Uani 1 1 d . . . . .
F20 F 0.39335(10) 0.11780(8) -0.02451(9) 0.0311(3) Uani 1 1 d . . . . .
F27 F 0.60110(9) 0.48839(8) 0.10089(8) 0.0260(3) Uani 1 1 d . . . . .
F29 F 0.37736(10) 0.26770(8) -0.16440(8) 0.0309(3) Uani 1 1 d . . . . .
F12 F -0.03747(10) 0.38557(9) -0.05544(8) 0.0318(3) Uani 1 1 d . . . . .
F7 F 0.18260(11) 0.73901(8) 0.22618(9) 0.0322(3) Uani 1 1 d . . . . .
F9 F 0.47507(10) 0.71305(8) 0.23346(9) 0.0302(3) Uani 1 1 d . . . . .
F13 F -0.12101(9) 0.24948(8) -0.05377(9) 0.0324(3) Uani 1 1 d . . . . .
F8 F 0.35344(12) 0.79768(9) 0.22791(11) 0.0408(4) Uani 1 1 d . . . . .
F17 F 0.07038(10) 0.06568(10) 0.01868(12) 0.0419(4) Uani 1 1 d . . . . .
O1 O -0.01860(10) 0.05430(10) 0.27423(9) 0.0235(3) Uani 1 1 d . . . . .
F18 F 0.09988(13) -0.06221(10) -0.09747(12) 0.0530(5) Uani 1 1 d . . . . .
F23 F 0.66089(11) 0.17439(12) 0.29752(12) 0.0465(4) Uani 1 1 d . . . . .
O2 O 0.14670(13) 0.30582(10) -0.23771(10) 0.0334(4) Uani 1 1 d . . . . .
F24 F 0.71096(11) 0.24196(14) 0.20896(13) 0.0527(5) Uani 1 1 d . . . . .
N4 N 0.16084(11) 0.24776(10) 0.37052(10) 0.0147(3) Uani 1 1 d . . . . .
F19 F 0.26380(14) -0.03338(9) -0.11802(11) 0.0520(5) Uani 1 1 d . . . . .
N3 N 0.19798(11) 0.13828(9) 0.33422(10) 0.0144(3) Uani 1 1 d . . . . .
N1 N 0.01910(12) 0.11960(10) 0.50830(11) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.20837(12) 0.25006(11) 0.57733(11) 0.0205(3) Uani 1 1 d . . . . .
N5 N 0.36112(11) 0.33615(10) 0.16572(10) 0.0141(3) Uani 1 1 d . . . . .
N6 N 0.30250(11) 0.43486(10) 0.21825(10) 0.0139(3) Uani 1 1 d . . . . .
N7 N 0.13956(13) 0.43473(12) -0.17371(11) 0.0249(4) Uani 1 1 d . . . . .
C43 C 0.26872(12) 0.37366(11) 0.06378(11) 0.0138(3) Uani 1 1 d . . . . .
C55 C 0.22958(13) 0.52460(11) 0.31882(12) 0.0148(3) Uani 1 1 d . . . . .
C74 C 0.49527(13) 0.37727(12) 0.09225(12) 0.0167(4) Uani 1 1 d . . . . .
C72 C 0.13411(13) 0.42556(11) 0.14496(12) 0.0152(3) Uani 1 1 d . . . . .
C7 C -0.06136(14) 0.05357(12) 0.44838(13) 0.0197(4) Uani 1 1 d . . . . .
C44 C 0.19127(13) 0.30665(11) -0.00519(12) 0.0160(3) Uani 1 1 d . . . . .
H44 H 0.163480 0.261819 -0.000071 0.019 Uiso 1 1 calc R . . . .
C60 C 0.30966(13) 0.57912(12) 0.39357(12) 0.0168(3) Uani 1 1 d . . . . .
C67 C 0.08951(13) 0.35312(12) 0.14059(12) 0.0175(4) Uani 1 1 d . . . . .
C59 C 0.31093(15) 0.61654(12) 0.47416(12) 0.0197(4) Uani 1 1 d . . . . .
C58 C 0.22735(16) 0.60311(13) 0.48333(13) 0.0220(4) Uani 1 1 d . . . . .
C73 C 0.42214(13) 0.30159(11) 0.04831(12) 0.0154(3) Uani 1 1 d . . . . .
C78 C 0.38384(13) 0.26862(12) -0.03886(12) 0.0176(4) Uani 1 1 d . . . . .
C13 C 0.16188(12) 0.18496(11) 0.38581(11) 0.0143(3) Uani 1 1 d . . . . .
C41 C 0.35339(13) 0.42471(12) 0.28309(12) 0.0173(4) Uani 1 1 d . . . . .
H41 H 0.361675 0.454646 0.340471 0.021 Uiso 1 1 calc R . . . .
C2 C -0.07817(14) 0.02582(13) 0.36266(13) 0.0211(4) Uani 1 1 d . . . . .
C61 C 0.27555(13) 0.57533(11) 0.22557(11) 0.0160(3) Uani 1 1 d . . . . .
C40 C 0.38935(13) 0.36524(12) 0.25138(12) 0.0170(4) Uani 1 1 d . . . . .
H40 H 0.427653 0.346532 0.282700 0.020 Uiso 1 1 calc R . . . .
C48 C 0.31023(13) 0.43785(11) 0.05396(12) 0.0157(3) Uani 1 1 d . . . . .
H48 H 0.364569 0.482549 0.099612 0.019 Uiso 1 1 calc R . . . .
C57 C 0.14549(15) 0.55289(13) 0.41216(14) 0.0223(4) Uani 1 1 d . . . . .
C1 C -0.00614(13) 0.07173(12) 0.34569(12) 0.0174(4) Uani 1 1 d . . . . .
C16 C 0.22621(13) 0.07175(11) 0.33859(12) 0.0154(3) Uani 1 1 d . . . . .
C47 C 0.27280(13) 0.43687(12) -0.02183(12) 0.0170(4) Uani 1 1 d . . . . .
H47 H 0.301221 0.481104 -0.027481 0.020 Uiso 1 1 calc R . . . .
C46 C 0.19382(13) 0.37136(12) -0.08951(12) 0.0171(4) Uani 1 1 d . . . . .
C71 C 0.08775(14) 0.43225(12) 0.07559(12) 0.0176(4) Uani 1 1 d . . . . .
C75 C 0.52960(14) 0.41546(12) 0.05401(13) 0.0193(4) Uani 1 1 d . . . . .
C28 C 0.13945(14) 0.31873(12) 0.42046(12) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.30310(14) 0.09193(12) 0.41226(12) 0.0188(4) Uani 1 1 d . . . . .
C33 C 0.04604(14) 0.31514(12) 0.39678(13) 0.0201(4) Uani 1 1 d . . . . .
C81 C 0.51117(16) 0.18487(14) 0.25138(14) 0.0247(4) Uani 1 1 d . . . . .
C14 C 0.19199(14) 0.23885(12) 0.30701(12) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.195713 0.274016 0.284003 0.022 Uiso 1 1 calc R . . . .
C37 C -0.03320(14) 0.24324(13) 0.31668(13) 0.0218(4) Uani 1 1 d . . . . .
H37 H -0.007851 0.198563 0.291533 0.026 Uiso 1 1 calc R . . . .
C62 C 0.21810(14) 0.62319(12) 0.22553(12) 0.0194(4) Uani 1 1 d . . . . .
C68 C 0.00570(14) 0.29337(12) 0.07550(13) 0.0212(4) Uani 1 1 d . . . . .
C66 C 0.36357(14) 0.61104(12) 0.23196(12) 0.0179(4) Uani 1 1 d . . . . .
C56 C 0.14755(14) 0.51466(12) 0.33270(12) 0.0179(4) Uani 1 1 d . . . . .
C42 C 0.30888(12) 0.37995(11) 0.14761(11) 0.0133(3) Uani 1 1 d . . . . .
C79 C 0.47068(13) 0.24512(12) 0.16019(12) 0.0177(4) Uani 1 1 d . . . . .
C29 C 0.21443(14) 0.38751(12) 0.49231(12) 0.0190(4) Uani 1 1 d . . . . .
C27 C 0.14606(16) -0.04433(13) 0.11925(13) 0.0253(4) Uani 1 1 d . . . . .
H27A H 0.198521 0.005298 0.139923 0.038 Uiso 1 1 calc GR . . . .
H27B H 0.097397 -0.056748 0.066073 0.038 Uiso 1 1 calc GR . . . .
H27C H 0.168491 -0.091000 0.109381 0.038 Uiso 1 1 calc GR . . . .
C17 C 0.18060(14) -0.00888(12) 0.26872(12) 0.0177(4) Uani 1 1 d . . . . .
C84 C 0.56117(15) 0.25345(14) 0.16333(14) 0.0238(4) Uani 1 1 d . . . . .
C15 C 0.21561(14) 0.17060(12) 0.28498(12) 0.0179(4) Uani 1 1 d . . . . .
H15 H 0.239840 0.148486 0.243504 0.021 Uiso 1 1 calc R . . . .
C8 C -0.10409(17) 0.04706(14) 0.55776(16) 0.0285(5) Uani 1 1 d . . . . .
H8 H -0.144626 0.022462 0.575292 0.034 Uiso 1 1 calc R . . . .
C30 C 0.19155(16) 0.45356(13) 0.54152(14) 0.0255(4) Uani 1 1 d . . . . .
H30 H 0.240103 0.501238 0.590202 0.031 Uiso 1 1 calc R . . . .
C24 C 0.41751(16) 0.19335(15) 0.56733(14) 0.0294(5) Uani 1 1 d . . . . .
H24A H 0.376230 0.166326 0.584653 0.044 Uiso 1 1 calc GR . . . .
H24B H 0.446699 0.252456 0.609562 0.044 Uiso 1 1 calc GR . . . .
H24C H 0.466465 0.168750 0.562971 0.044 Uiso 1 1 calc GR . . . .
C45 C 0.15474(13) 0.30543(12) -0.08144(12) 0.0181(4) Uani 1 1 d . . . . .
H45 H 0.102726 0.259265 -0.128355 0.022 Uiso 1 1 calc R . . . .
C25 C 0.10478(14) -0.02944(12) 0.18589(12) 0.0194(4) Uani 1 1 d . . . . .
H25 H 0.083331 0.018950 0.195964 0.023 Uiso 1 1 calc R . . . .
C11 C 0.26152(15) 0.29556(13) 0.64498(13) 0.0214(4) Uani 1 1 d . . . . .
C63 C 0.24212(16) 0.69665(13) 0.22625(13) 0.0241(4) Uani 1 1 d . . . . .
C85 C 0.30010(14) 0.17591(12) 0.04414(13) 0.0185(4) Uani 1 1 d . . . . .
C65 C 0.38969(15) 0.68384(13) 0.23089(13) 0.0231(4) Uani 1 1 d . . . . .
C69 C -0.03838(14) 0.30521(13) 0.00970(13) 0.0231(4) Uani 1 1 d . . . . .
C23 C 0.42559(15) 0.22062(14) 0.45247(15) 0.0280(5) Uani 1 1 d . . . . .
H23A H 0.470414 0.191696 0.444390 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.459795 0.279009 0.495709 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.388409 0.216000 0.398869 0.042 Uiso 1 1 calc GR . . . .
C70 C 0.00298(14) 0.37455(13) 0.00932(13) 0.0216(4) Uani 1 1 d . . . . .
C76 C 0.49041(15) 0.37867(13) -0.03304(13) 0.0214(4) Uani 1 1 d . . . . .
C80 C 0.45000(14) 0.20848(12) 0.20554(13) 0.0193(4) Uani 1 1 d . . . . .
C22 C 0.36005(14) 0.18169(12) 0.48133(13) 0.0204(4) Uani 1 1 d . . . . .
H22 H 0.315085 0.212199 0.488935 0.025 Uiso 1 1 calc R . . . .
C90 C 0.21607(14) 0.15696(13) 0.05230(14) 0.0217(4) Uani 1 1 d . . . . .
C10 C 0.03600(16) 0.14862(13) 0.58930(13) 0.0239(4) Uani 1 1 d . . . . .
H10 H 0.091327 0.194569 0.631013 0.029 Uiso 1 1 calc R . . . .
C38 C -0.11330(15) 0.20822(14) 0.33527(15) 0.0268(4) Uani 1 1 d . . . . .
H38A H -0.088296 0.193316 0.378108 0.040 Uiso 1 1 calc GR . . . .
H38B H -0.160820 0.159029 0.283089 0.040 Uiso 1 1 calc GR . . . .
H38C H -0.141898 0.249979 0.356456 0.040 Uiso 1 1 calc GR . . . .
C49 C 0.15619(14) 0.36789(13) -0.17337(12) 0.0213(4) Uani 1 1 d . . . . .
C9 C -0.02507(18) 0.11391(14) 0.61620(15) 0.0282(5) Uani 1 1 d . . . . .
H9 H -0.010999 0.137183 0.674920 0.034 Uiso 1 1 calc R . . . .
C64 C 0.32877(17) 0.72678(13) 0.22794(14) 0.0273(5) Uani 1 1 d . . . . .
C54 C 0.13145(16) 0.50337(14) -0.10451(14) 0.0256(4) Uani 1 1 d . . . . .
H54A H 0.147608 0.496869 -0.054150 0.031 Uiso 1 1 calc R . . . .
H54B H 0.065875 0.502472 -0.122121 0.031 Uiso 1 1 calc R . . . .
C20 C 0.32940(15) 0.02739(14) 0.41622(14) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.379343 0.038702 0.465819 0.030 Uiso 1 1 calc R . . . .
C6 C -0.12485(15) 0.01485(14) 0.47058(15) 0.0252(4) Uani 1 1 d . . . . .
C77 C 0.41697(15) 0.30449(13) -0.07952(12) 0.0210(4) Uani 1 1 d . . . . .
C26 C 0.01978(15) -0.10510(13) 0.15340(14) 0.0254(4) Uani 1 1 d . . . . .
H26A H -0.028794 -0.115253 0.101322 0.038 Uiso 1 1 calc GR . . . .
H26B H -0.005340 -0.094813 0.196585 0.038 Uiso 1 1 calc GR . . . .
H26C H 0.039242 -0.153514 0.141546 0.038 Uiso 1 1 calc GR . . . .
C39 C -0.06936(17) 0.27055(17) 0.25219(16) 0.0310(5) Uani 1 1 d . . . . .
H39A H -0.095365 0.313857 0.275381 0.046 Uiso 1 1 calc GR . . . .
H39B H -0.118378 0.223160 0.199358 0.046 Uiso 1 1 calc GR . . . .
H39C H -0.017372 0.292022 0.240764 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.21151(15) -0.07091(13) 0.27567(14) 0.0236(4) Uani 1 1 d . . . . .
H18 H 0.182328 -0.126111 0.229329 0.028 Uiso 1 1 calc R . . . .
C88 C 0.16426(18) 0.01410(15) -0.05207(17) 0.0362(6) Uani 1 1 d . . . . .
C36 C 0.36134(18) 0.42169(17) 0.46950(16) 0.0334(5) Uani 1 1 d . . . . .
H36A H 0.325162 0.385366 0.408186 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.425761 0.421247 0.484687 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.362295 0.478083 0.485717 0.050 Uiso 1 1 calc GR . . . .
C53 C 0.19725(16) 0.58593(15) -0.08168(15) 0.0287(5) Uani 1 1 d . . . . .
H53A H 0.263210 0.588784 -0.059301 0.034 Uiso 1 1 calc R . . . .
H53B H 0.188954 0.631735 -0.036879 0.034 Uiso 1 1 calc R . . . .
C83 C 0.62494(16) 0.23100(17) 0.20905(17) 0.0326(5) Uani 1 1 d . . . . .
B2 B 0.38767(14) 0.26487(13) 0.10274(13) 0.0147(4) Uani 1 1 d . . . . .
C86 C 0.31233(16) 0.10774(13) -0.01391(14) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.32949(19) 0.35350(16) 0.73205(14) 0.0359(6) Uani 1 1 d . . . . .
H12A H 0.391728 0.349687 0.737689 0.054 Uiso 1 1 calc GR . . . .
H12B H 0.310869 0.339958 0.770543 0.054 Uiso 1 1 calc GR . . . .
H12C H 0.331581 0.409800 0.746450 0.054 Uiso 1 1 calc GR . . . .
C52 C 0.17644(18) 0.59544(17) -0.15980(17) 0.0342(5) Uani 1 1 d . . . . .
H52A H 0.113769 0.600775 -0.177136 0.041 Uiso 1 1 calc R . . . .
H52B H 0.223622 0.646334 -0.145539 0.041 Uiso 1 1 calc R . . . .
C32 C 0.02764(16) 0.38308(14) 0.44937(15) 0.0263(4) Uani 1 1 d . . . . .
H32 H -0.035169 0.382481 0.435738 0.032 Uiso 1 1 calc R . . . .
C89 C 0.14914(15) 0.07820(15) 0.00583(16) 0.0291(5) Uani 1 1 d . . . . .
C34 C 0.31601(14) 0.39122(12) 0.51593(13) 0.0217(4) Uani 1 1 d . . . . .
H34 H 0.316298 0.333840 0.498418 0.026 Uiso 1 1 calc R . . . .
C82 C 0.60039(16) 0.19673(16) 0.25353(16) 0.0310(5) Uani 1 1 d . . . . .
C87 C 0.24687(19) 0.02856(14) -0.06249(16) 0.0343(5) Uani 1 1 d . . . . .
C19 C 0.28371(17) -0.05345(14) 0.34869(15) 0.0277(5) Uani 1 1 d . . . . .
H19 H 0.302164 -0.096814 0.352750 0.033 Uiso 1 1 calc R . . . .
C3 C -0.15737(16) -0.04008(15) 0.29961(15) 0.0315(5) Uani 1 1 d . . . . .
H3 H -0.169638 -0.058645 0.241812 0.038 Uiso 1 1 calc R . . . .
C31 C 0.09932(18) 0.45079(14) 0.52059(15) 0.0296(5) Uani 1 1 d . . . . .
H31 H 0.085277 0.496014 0.555670 0.035 Uiso 1 1 calc R . . . .
C50 C 0.11527(18) 0.43933(17) -0.25171(15) 0.0333(5) Uani 1 1 d . . . . .
H50A H 0.048780 0.435320 -0.273399 0.040 Uiso 1 1 calc R . . . .
H50B H 0.123247 0.392564 -0.295776 0.040 Uiso 1 1 calc R . . . .
C35 C 0.37672(19) 0.44556(18) 0.61119(16) 0.0394(6) Uani 1 1 d . . . . .
H35A H 0.390139 0.503835 0.627667 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.435797 0.434634 0.624573 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.343116 0.433013 0.642350 0.059 Uiso 1 1 calc GR . . . .
C4 C -0.22064(18) -0.08024(17) 0.32091(18) 0.0418(6) Uani 1 1 d . . . . .
H4 H -0.274961 -0.126200 0.277094 0.050 Uiso 1 1 calc R . . . .
C5 C -0.20458(18) -0.05372(16) 0.40387(18) 0.0369(6) Uani 1 1 d . . . . .
H5 H -0.247701 -0.081842 0.416804 0.044 Uiso 1 1 calc R . . . .
B1 B 0.23565(14) 0.48969(13) 0.22534(13) 0.0138(4) Uani 1 1 d . . . . .
C51 C 0.1788(2) 0.52113(19) -0.23298(17) 0.0385(6) Uani 1 1 d . . . . .
H51A H 0.244126 0.521342 -0.218928 0.046 Uiso 1 1 calc R . . . .
H51B H 0.158452 0.525738 -0.284411 0.046 Uiso 1 1 calc R . . . .
Cl1 Cl 0.32520(17) 0.79627(17) 0.45247(18) 0.1607(9) Uani 1 1 d . . . . .
C91 C 0.2367(8) 0.7994(10) 0.4480(9) 0.274(9) Uani 1 1 d . . . . .
H91A H 0.204348 0.783901 0.388105 0.328 Uiso 1 1 calc R . . . .
H91B H 0.250545 0.859665 0.480755 0.328 Uiso 1 1 calc R . . . .
Cl2 Cl 0.1500(3) 0.7647(2) 0.4660(3) 0.288(2) 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
Pd1 N1 2.0914(16) . ?
Pd1 N2 2.1569(17) . ?
Pd1 C13 2.0176(18) . ?
Pd1 C1 1.9820(19) . ?
F15 C67 1.352(2) . ?
F26 C74 1.352(2) . ?
F10 C66 1.356(2) . ?
F11 C71 1.351(2) . ?
F5 C60 1.355(2) . ?
F6 C62 1.350(2) . ?
F1 C56 1.345(2) . ?
F4 C59 1.341(2) . ?
F30 C78 1.349(2) . ?
F16 C90 1.356(3) . ?
F28 C76 1.341(2) . ?
F2 C57 1.342(2) . ?
F21 C80 1.357(2) . ?
F25 C84 1.349(2) . ?
F22 C81 1.340(3) . ?
F3 C58 1.343(2) . ?
F14 C68 1.342(2) . ?
F20 C86 1.352(3) . ?
F27 C75 1.349(2) . ?
F29 C77 1.343(2) . ?
F12 C70 1.342(2) . ?
F7 C63 1.345(3) . ?
F9 C65 1.350(2) . ?
F13 C69 1.345(2) . ?
F8 C64 1.342(2) . ?
F17 C89 1.343(3) . ?
O1 C1 1.204(2) . ?
F18 C88 1.343(3) . ?
F23 C82 1.338(3) . ?
O2 C49 1.234(3) . ?
F24 C83 1.344(3) . ?
N4 C13 1.352(2) . ?
N4 C28 1.450(2) . ?
N4 C14 1.397(2) . ?
F19 C87 1.341(3) . ?
N3 C13 1.359(2) . ?
N3 C16 1.444(2) . ?
N3 C15 1.392(2) . ?
N1 C7 1.373(3) . ?
N1 C10 1.324(3) . ?
N2 C11 1.135(3) . ?
N5 C40 1.380(2) . ?
N5 C42 1.351(2) . ?
N5 B2 1.603(3) . ?
N6 C41 1.381(2) . ?
N6 C42 1.356(2) . ?
N6 B1 1.607(3) . ?
N7 C49 1.349(3) . ?
N7 C54 1.469(3) . ?
N7 C50 1.474(3) . ?
C43 C44 1.397(2) . ?
C43 C48 1.400(3) . ?
C43 C42 1.486(2) . ?
C55 C60 1.397(3) . ?
C55 C56 1.399(3) . ?
C55 B1 1.660(3) . ?
C74 C73 1.397(3) . ?
C74 C75 1.384(3) . ?
C72 C67 1.395(3) . ?
C72 C71 1.389(3) . ?
C72 B1 1.649(3) . ?
C7 C2 1.413(3) . ?
C7 C6 1.415(3) . ?
C44 C45 1.393(3) . ?
C60 C59 1.387(3) . ?
C67 C68 1.383(3) . ?
C59 C58 1.382(3) . ?
C58 C57 1.371(3) . ?
C73 C78 1.388(3) . ?
C73 B2 1.643(3) . ?
C78 C77 1.386(3) . ?
C41 C40 1.348(3) . ?
C2 C1 1.514(3) . ?
C2 C3 1.373(3) . ?
C61 C62 1.397(3) . ?
C61 C66 1.388(3) . ?
C61 B1 1.645(3) . ?
C48 C47 1.389(3) . ?
C57 C56 1.390(3) . ?
C16 C21 1.413(3) . ?
C16 C17 1.403(3) . ?
C47 C46 1.391(3) . ?
C46 C45 1.394(3) . ?
C46 C49 1.508(3) . ?
C71 C70 1.388(3) . ?
C75 C76 1.378(3) . ?
C28 C33 1.397(3) . ?
C28 C29 1.411(3) . ?
C21 C22 1.525(3) . ?
C21 C20 1.392(3) . ?
C33 C37 1.514(3) . ?
C33 C32 1.401(3) . ?
C81 C80 1.382(3) . ?
C81 C82 1.379(3) . ?
C14 C15 1.344(3) . ?
C37 C38 1.536(3) . ?
C37 C39 1.539(3) . ?
C62 C63 1.381(3) . ?
C68 C69 1.383(3) . ?
C66 C65 1.390(3) . ?
C79 C84 1.397(3) . ?
C79 C80 1.399(3) . ?
C79 B2 1.664(3) . ?
C29 C30 1.395(3) . ?
C29 C34 1.521(3) . ?
C27 C25 1.541(3) . ?
C17 C25 1.519(3) . ?
C17 C18 1.399(3) . ?
C84 C83 1.389(3) . ?
C8 C9 1.363(3) . ?
C8 C6 1.415(3) . ?
C30 C31 1.384(3) . ?
C24 C22 1.527(3) . ?
C25 C26 1.535(3) . ?
C11 C12 1.458(3) . ?
C63 C64 1.380(3) . ?
C85 C90 1.391(3) . ?
C85 B2 1.648(3) . ?
C85 C86 1.393(3) . ?
C65 C64 1.375(3) . ?
C69 C70 1.376(3) . ?
C23 C22 1.535(3) . ?
C76 C77 1.378(3) . ?
C90 C89 1.389(3) . ?
C10 C9 1.415(3) . ?
C54 C53 1.529(3) . ?
C20 C19 1.391(3) . ?
C6 C5 1.413(3) . ?
C18 C19 1.383(3) . ?
C88 C89 1.370(4) . ?
C88 C87 1.381(4) . ?
C36 C34 1.521(3) . ?
C53 C52 1.531(3) . ?
C83 C82 1.373(4) . ?
C86 C87 1.385(3) . ?
C52 C51 1.524(4) . ?
C32 C31 1.379(3) . ?
C34 C35 1.530(3) . ?
C3 C4 1.414(3) . ?
C50 C51 1.532(4) . ?
C4 C5 1.369(4) . ?
Cl1 C91 1.395(8) . ?
C91 Cl2 1.613(9) . ?

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 Pd1 N2 91.36(7) . . ?
C13 Pd1 N1 171.88(7) . . ?
C13 Pd1 N2 96.67(7) . . ?
C1 Pd1 N1 83.72(8) . . ?
C1 Pd1 N2 175.06(7) . . ?
C1 Pd1 C13 88.24(8) . . ?
C13 N4 C28 123.39(15) . . ?
C13 N4 C14 111.11(16) . . ?
C14 N4 C28 125.21(16) . . ?
C13 N3 C16 124.40(16) . . ?
C13 N3 C15 110.46(16) . . ?
C15 N3 C16 124.61(16) . . ?
C7 N1 Pd1 112.25(13) . . ?
C10 N1 Pd1 129.41(15) . . ?
C10 N1 C7 118.33(18) . . ?
C11 N2 Pd1 174.32(17) . . ?
C40 N5 B2 125.36(15) . . ?
C42 N5 C40 106.34(15) . . ?
C42 N5 B2 128.30(15) . . ?
C41 N6 B1 124.77(15) . . ?
C42 N6 C41 106.04(15) . . ?
C42 N6 B1 128.34(15) . . ?
C49 N7 C54 126.04(18) . . ?
C49 N7 C50 120.62(19) . . ?
C54 N7 C50 112.91(18) . . ?
C44 C43 C48 118.90(17) . . ?
C44 C43 C42 122.71(16) . . ?
C48 C43 C42 118.39(16) . . ?
C60 C55 C56 112.62(17) . . ?
C60 C55 B1 120.43(16) . . ?
C56 C55 B1 126.31(16) . . ?
F26 C74 C73 119.73(17) . . ?
F26 C74 C75 115.92(16) . . ?
C75 C74 C73 124.35(18) . . ?
C67 C72 B1 118.93(16) . . ?
C71 C72 C67 113.70(17) . . ?
C71 C72 B1 127.25(17) . . ?
N1 C7 C2 116.65(17) . . ?
N1 C7 C6 122.17(19) . . ?
C2 C7 C6 121.19(19) . . ?
C45 C44 C43 120.15(17) . . ?
F5 C60 C55 119.26(16) . . ?
F5 C60 C59 115.73(17) . . ?
C59 C60 C55 125.00(18) . . ?
F15 C67 C72 119.01(17) . . ?
F15 C67 C68 116.39(17) . . ?
C68 C67 C72 124.58(19) . . ?
F4 C59 C60 120.94(18) . . ?
F4 C59 C58 119.84(18) . . ?
C58 C59 C60 119.22(18) . . ?
F3 C58 C59 120.37(19) . . ?
F3 C58 C57 120.83(19) . . ?
C57 C58 C59 118.79(18) . . ?
C74 C73 B2 118.73(16) . . ?
C78 C73 C74 113.31(17) . . ?
C78 C73 B2 127.86(16) . . ?
F30 C78 C73 121.60(17) . . ?
F30 C78 C77 114.41(17) . . ?
C77 C78 C73 123.98(17) . . ?
N4 C13 Pd1 125.57(13) . . ?
N4 C13 N3 104.83(15) . . ?
N3 C13 Pd1 128.68(14) . . ?
C40 C41 N6 108.62(17) . . ?
C7 C2 C1 117.04(17) . . ?
C3 C2 C7 119.5(2) . . ?
C3 C2 C1 123.4(2) . . ?
C62 C61 B1 117.87(17) . . ?
C66 C61 C62 113.62(17) . . ?
C66 C61 B1 128.34(17) . . ?
C41 C40 N5 108.44(17) . . ?
C47 C48 C43 120.70(17) . . ?
F2 C57 C58 120.14(18) . . ?
F2 C57 C56 119.67(19) . . ?
C58 C57 C56 120.17(19) . . ?
O1 C1 Pd1 129.29(15) . . ?
O1 C1 C2 120.53(18) . . ?
C2 C1 Pd1 110.18(13) . . ?
C21 C16 N3 117.84(16) . . ?
C17 C16 N3 119.51(17) . . ?
C17 C16 C21 122.54(18) . . ?
C48 C47 C46 120.24(17) . . ?
C47 C46 C45 119.32(17) . . ?
C47 C46 C49 120.31(17) . . ?
C45 C46 C49 120.13(17) . . ?
F11 C71 C72 121.56(17) . . ?
F11 C71 C70 114.59(17) . . ?
C70 C71 C72 123.83(19) . . ?
F27 C75 C74 120.83(17) . . ?
F27 C75 C76 119.43(17) . . ?
C76 C75 C74 119.74(17) . . ?
C33 C28 N4 118.87(17) . . ?
C33 C28 C29 123.19(18) . . ?
C29 C28 N4 117.92(17) . . ?
C16 C21 C22 121.03(18) . . ?
C20 C21 C16 117.47(18) . . ?
C20 C21 C22 121.30(18) . . ?
C28 C33 C37 122.80(18) . . ?
C28 C33 C32 117.14(19) . . ?
C32 C33 C37 120.04(19) . . ?
F22 C81 C80 120.72(19) . . ?
F22 C81 C82 120.1(2) . . ?
C82 C81 C80 119.2(2) . . ?
C15 C14 N4 106.25(17) . . ?
C33 C37 C38 111.56(18) . . ?
C33 C37 C39 109.68(18) . . ?
C38 C37 C39 110.84(18) . . ?
F6 C62 C61 119.37(17) . . ?
F6 C62 C63 116.12(18) . . ?
C63 C62 C61 124.51(19) . . ?
F14 C68 C67 121.07(19) . . ?
F14 C68 C69 120.20(18) . . ?
C69 C68 C67 118.72(19) . . ?
F10 C66 C61 120.80(17) . . ?
F10 C66 C65 115.72(18) . . ?
C61 C66 C65 123.48(19) . . ?
F1 C56 C55 121.40(17) . . ?
F1 C56 C57 114.46(17) . . ?
C57 C56 C55 124.09(18) . . ?
N5 C42 N6 110.55(16) . . ?
N5 C42 C43 125.43(16) . . ?
N6 C42 C43 123.90(16) . . ?
C84 C79 C80 112.40(18) . . ?
C84 C79 B2 127.20(18) . . ?
C80 C79 B2 120.08(16) . . ?
C28 C29 C34 122.48(18) . . ?
C30 C29 C28 116.85(19) . . ?
C30 C29 C34 120.67(19) . . ?
C16 C17 C25 122.75(17) . . ?
C18 C17 C16 117.29(18) . . ?
C18 C17 C25 119.85(17) . . ?
F25 C84 C79 121.49(19) . . ?
F25 C84 C83 114.57(19) . . ?
C83 C84 C79 123.9(2) . . ?
C14 C15 N3 107.28(16) . . ?
C9 C8 C6 119.0(2) . . ?
C31 C30 C29 121.1(2) . . ?
C44 C45 C46 120.59(17) . . ?
C17 C25 C27 109.47(17) . . ?
C17 C25 C26 111.54(17) . . ?
C26 C25 C27 110.48(17) . . ?
N2 C11 C12 179.5(3) . . ?
F7 C63 C62 120.8(2) . . ?
F7 C63 C64 120.13(19) . . ?
C64 C63 C62 119.1(2) . . ?
C90 C85 B2 127.00(18) . . ?
C90 C85 C86 113.56(18) . . ?
C86 C85 B2 118.97(17) . . ?
F9 C65 C66 120.3(2) . . ?
F9 C65 C64 119.73(19) . . ?
C64 C65 C66 120.0(2) . . ?
F13 C69 C68 120.5(2) . . ?
F13 C69 C70 119.9(2) . . ?
C70 C69 C68 119.54(18) . . ?
F12 C70 C71 120.22(19) . . ?
F12 C70 C69 120.21(18) . . ?
C69 C70 C71 119.56(19) . . ?
F28 C76 C75 120.63(18) . . ?
F28 C76 C77 121.01(18) . . ?
C77 C76 C75 118.36(18) . . ?
F21 C80 C81 114.96(18) . . ?
F21 C80 C79 119.61(17) . . ?
C81 C80 C79 125.42(19) . . ?
C21 C22 C24 114.28(18) . . ?
C21 C22 C23 109.63(17) . . ?
C24 C22 C23 109.36(17) . . ?
F16 C90 C85 120.98(18) . . ?
F16 C90 C89 115.31(19) . . ?
C89 C90 C85 123.7(2) . . ?
N1 C10 C9 122.6(2) . . ?
O2 C49 N7 123.11(19) . . ?
O2 C49 C46 118.46(19) . . ?
N7 C49 C46 118.31(18) . . ?
C8 C9 C10 119.9(2) . . ?
F8 C64 C63 120.2(2) . . ?
F8 C64 C65 120.7(2) . . ?
C65 C64 C63 119.09(19) . . ?
N7 C54 C53 110.38(18) . . ?
C19 C20 C21 121.0(2) . . ?
C7 C6 C8 117.9(2) . . ?
C5 C6 C7 117.5(2) . . ?
C5 C6 C8 124.6(2) . . ?
F29 C77 C78 120.37(17) . . ?
F29 C77 C76 119.42(18) . . ?
C76 C77 C78 120.21(18) . . ?
C19 C18 C17 121.29(19) . . ?
F18 C88 C89 120.3(2) . . ?
F18 C88 C87 120.4(3) . . ?
C89 C88 C87 119.3(2) . . ?
C54 C53 C52 110.4(2) . . ?
F24 C83 C84 119.8(2) . . ?
F24 C83 C82 119.7(2) . . ?
C82 C83 C84 120.5(2) . . ?
N5 B2 C73 105.06(15) . . ?
N5 B2 C79 108.63(15) . . ?
N5 B2 C85 112.10(15) . . ?
C73 B2 C79 113.46(15) . . ?
C73 B2 C85 114.32(16) . . ?
C85 B2 C79 103.33(15) . . ?
F20 C86 C85 118.99(18) . . ?
F20 C86 C87 116.4(2) . . ?
C87 C86 C85 124.6(2) . . ?
C51 C52 C53 110.7(2) . . ?
C31 C32 C33 121.0(2) . . ?
F17 C89 C90 119.4(2) . . ?
F17 C89 C88 120.7(2) . . ?
C88 C89 C90 119.9(2) . . ?
C29 C34 C36 111.89(18) . . ?
C29 C34 C35 113.0(2) . . ?
C36 C34 C35 108.63(19) . . ?
F23 C82 C81 120.3(2) . . ?
F23 C82 C83 121.2(2) . . ?
C83 C82 C81 118.6(2) . . ?
F19 C87 C88 120.4(2) . . ?
F19 C87 C86 120.6(2) . . ?
C88 C87 C86 118.9(2) . . ?
C18 C19 C20 120.3(2) . . ?
C2 C3 C4 119.9(2) . . ?
C32 C31 C30 120.7(2) . . ?
N7 C50 C51 109.8(2) . . ?
C5 C4 C3 120.8(2) . . ?
C4 C5 C6 121.0(2) . . ?
N6 B1 C55 109.64(14) . . ?
N6 B1 C72 103.84(14) . . ?
N6 B1 C61 114.71(15) . . ?
C72 B1 C55 113.12(15) . . ?
C61 B1 C55 102.55(14) . . ?
C61 B1 C72 113.26(15) . . ?
C52 C51 C50 112.1(2) . . ?
Cl1 C91 Cl2 142.6(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_mo_5359_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919826'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H42 N3 O Pd, C H2 Cl2, C46 H6 B2 F33 N2'
_chemical_formula_sum            'C84 H50 B2 Cl2 F33 N5 O Pd'
_chemical_formula_weight         1971.21
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 '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                   14.1686(15)
_cell_length_b                   18.684(2)
_cell_length_c                   19.045(2)
_cell_angle_alpha                114.321(4)
_cell_angle_beta                 98.469(4)
_cell_angle_gamma                107.830(4)
_cell_volume                     4150.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0831 before and 0.0722 after correction. The Ratio of minimum to maximum transmission is 0.8572. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.187
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2814
_diffrn_reflns_av_unetI/netI     0.2628
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            110232
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         1.309
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7930
_reflns_number_total             20351
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1161
_refine_ls_number_reflns         20351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.0804
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0726P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1929
_refine_special_details          SQUEEZE
_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:
 C10(H10), C14(H14), C25(H25), C22(H22)
2.b Secondary CH2 refined with riding coordinates:
 C84(H84A,H84B)
2.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C39(H39), C40(H40), C45(H45), C42(H42), C43(H43), C37(H37), C8(H8),
 C36(H36), C7(H7), C6(H6), C2(H2), C20(H20), C32(H32), C31(H31), C30(H30),
 C3(H3), C35(H35), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C11(H11A,H11B,H11C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C23(H23A,
 H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.80195(4) 0.13695(3) 0.45964(3) 0.02743(15) Uani 1 1 d . . . . .
Cl1 Cl 0.05902(17) 0.14647(12) 0.28790(12) 0.0552(6) Uani 1 1 d . . . . .
Cl2 Cl -0.01216(18) -0.00428(14) 0.12909(13) 0.0722(7) Uani 1 1 d . . . . .
F9 F 0.0204(3) 0.1867(2) 0.1189(2) 0.0307(9) Uani 1 1 d . . . . .
F19 F 0.4667(3) 0.2480(2) 0.02519(19) 0.0306(9) Uani 1 1 d . . . . .
F24 F 0.4067(3) 0.0806(2) 0.01848(19) 0.0267(8) Uani 1 1 d . . . . .
F15 F 0.2657(3) 0.5144(2) 0.1855(2) 0.0308(9) Uani 1 1 d . . . . .
F25 F 0.3885(3) -0.0778(2) -0.0175(2) 0.0309(9) Uani 1 1 d . . . . .
F4 F 0.2210(3) 0.3032(2) 0.25480(19) 0.0295(9) Uani 1 1 d . . . . .
F14 F 0.2334(3) 0.2665(2) -0.0471(2) 0.0322(9) Uani 1 1 d . . . . .
F8 F 0.0550(3) 0.4177(2) 0.1201(2) 0.0333(9) Uani 1 1 d . . . . .
F13 F 0.0574(3) 0.2953(2) -0.0665(2) 0.0352(9) Uani 1 1 d . . . . .
F33 F 0.6500(3) 0.4102(2) 0.3017(2) 0.0369(9) Uani 1 1 d . . . . .
F27 F 0.5406(3) 0.0185(2) 0.2597(2) 0.0347(9) Uani 1 1 d . . . . .
F28 F 0.5403(3) 0.1698(2) 0.2986(2) 0.0342(9) Uani 1 1 d . . . . .
F26 F 0.4623(3) -0.1098(2) 0.1024(2) 0.0360(9) Uani 1 1 d . . . . .
F23 F 0.6895(3) 0.2656(2) 0.2483(2) 0.0380(10) Uani 1 1 d . . . . .
F16 F 0.3747(3) 0.6119(2) 0.1336(2) 0.0372(10) Uani 1 1 d . . . . .
F7 F -0.0180(3) 0.4788(2) 0.2428(2) 0.0422(10) Uani 1 1 d . . . . .
F29 F 0.3409(3) 0.1901(2) 0.2669(2) 0.0376(9) Uani 1 1 d . . . . .
F5 F 0.1572(3) 0.3729(2) 0.3800(2) 0.0404(10) Uani 1 1 d . . . . .
F18 F 0.3454(3) 0.3680(2) -0.0969(2) 0.0435(10) Uani 1 1 d . . . . .
F10 F -0.1695(3) 0.0716(2) 0.0196(2) 0.0397(10) Uani 1 1 d . . . . .
F11 F -0.2459(3) 0.0634(3) -0.1249(2) 0.0507(11) Uani 1 1 d . . . . .
F17 F 0.4179(3) 0.5412(2) -0.0085(2) 0.0455(11) Uani 1 1 d . . . . .
F20 F 0.6280(3) 0.2879(2) -0.0279(2) 0.0462(11) Uani 1 1 d . . . . .
F6 F 0.0341(3) 0.4600(2) 0.3755(2) 0.0450(10) Uani 1 1 d . . . . .
F32 F 0.6638(3) 0.5003(3) 0.4550(2) 0.0540(12) Uani 1 1 d . . . . .
F31 F 0.5168(4) 0.4399(3) 0.5174(2) 0.0620(14) Uani 1 1 d . . . . .
F30 F 0.3528(4) 0.2839(3) 0.4198(2) 0.0577(13) Uani 1 1 d . . . . .
F22 F 0.8466(3) 0.2953(2) 0.1884(3) 0.0579(12) Uani 1 1 d . . . . .
F12 F -0.1298(3) 0.1790(3) -0.1630(2) 0.0507(11) Uani 1 1 d . . . . .
F21 F 0.8189(3) 0.3086(3) 0.0503(3) 0.0609(13) Uani 1 1 d . . . . .
F1 F 0.6422(4) 0.6898(2) 0.3861(3) 0.0639(14) Uani 1 1 d . . . . .
N5 N 0.2404(4) 0.2621(3) 0.1023(3) 0.0213(12) Uani 1 1 d . . . . .
N4 N 0.3686(4) 0.2260(3) 0.1355(3) 0.0209(11) Uani 1 1 d . . . . .
N1 N 0.7820(4) 0.0991(3) 0.3386(3) 0.0266(12) Uani 1 1 d . . . . .
F3 F 0.6975(4) 0.6740(3) 0.2867(3) 0.0765(16) Uani 1 1 d . . . . .
O1 O 0.7398(4) -0.0193(3) 0.4645(3) 0.0523(14) Uani 1 1 d . . . . .
N2 N 0.8814(4) 0.2749(3) 0.6141(3) 0.0314(13) Uani 1 1 d . . . . .
N3 N 0.8451(4) 0.1773(3) 0.6477(3) 0.0324(13) Uani 1 1 d . . . . .
F2 F 0.5586(4) 0.6938(3) 0.2873(3) 0.098(2) Uani 1 1 d . . . . .
C28 C 0.7516(5) 0.0131(4) 0.4226(4) 0.0287(16) Uani 1 1 d . . . . .
C56 C 0.3234(5) 0.4028(4) -0.0269(4) 0.0288(16) Uani 1 1 d . . . . .
C53 C -0.0121(5) 0.1879(4) 0.0485(4) 0.0281(15) Uani 1 1 d . . . . .
C83 C 0.4346(5) 0.0665(4) 0.0810(4) 0.0248(15) Uani 1 1 d . . . . .
C48 C 0.0548(5) 0.2456(4) 0.0313(4) 0.0237(14) Uani 1 1 d . . . . .
C60 C 0.1470(5) 0.3615(4) 0.1817(4) 0.0235(14) Uani 1 1 d . . . . .
C46 C 0.4217(5) 0.4380(4) 0.2644(4) 0.0232(14) Uani 1 1 d . . . . .
H46 H 0.379617 0.415275 0.290934 0.028 Uiso 1 1 calc R . . . .
C39 C 0.2003(5) 0.1739(4) 0.0699(4) 0.0238(14) Uani 1 1 d . . . . .
H39 H 0.129959 0.134930 0.038323 0.029 Uiso 1 1 calc R . . . .
C38 C 0.3423(5) 0.2921(4) 0.1413(3) 0.0234(14) Uani 1 1 d . . . . .
C54 C 0.2389(5) 0.3835(4) 0.0699(3) 0.0209(14) Uani 1 1 d . . . . .
C79 C 0.5017(5) 0.1122(4) 0.2190(4) 0.0238(14) Uani 1 1 d . . . . .
C55 C 0.2658(5) 0.3524(4) -0.0003(4) 0.0251(15) Uani 1 1 d . . . . .
C72 C 0.5707(5) 0.2608(4) 0.1433(4) 0.0242(14) Uani 1 1 d . . . . .
C80 C 0.5023(5) 0.0330(4) 0.2000(4) 0.0276(15) Uani 1 1 d . . . . .
C73 C 0.5614(5) 0.2651(4) 0.0719(4) 0.0264(15) Uani 1 1 d . . . . .
C34 C 0.7472(5) 0.0125(4) 0.2914(4) 0.0278(15) Uani 1 1 d . . . . .
C40 C 0.2785(5) 0.1529(4) 0.0911(3) 0.0225(14) Uani 1 1 d . . . . .
H40 H 0.272237 0.096277 0.077518 0.027 Uiso 1 1 calc R . . . .
C57 C 0.3611(5) 0.4909(4) 0.0175(4) 0.0315(16) Uani 1 1 d . . . . .
C78 C 0.4675(5) 0.1339(4) 0.1611(4) 0.0236(14) Uani 1 1 d . . . . .
C82 C 0.4286(5) -0.0151(4) 0.0609(4) 0.0252(15) Uani 1 1 d . . . . .
C67 C 0.4225(5) 0.2669(4) 0.3104(4) 0.0274(15) Uani 1 1 d . . . . .
C45 C 0.4878(5) 0.5248(4) 0.3040(4) 0.0285(15) Uani 1 1 d . . . . .
H45 H 0.491338 0.560981 0.357786 0.034 Uiso 1 1 calc R . . . .
C81 C 0.4644(5) -0.0312(4) 0.1206(4) 0.0268(15) Uani 1 1 d . . . . .
C64 C 0.1318(5) 0.3841(4) 0.3149(4) 0.0309(16) Uani 1 1 d . . . . .
C42 C 0.4794(5) 0.4199(4) 0.1482(4) 0.0271(15) Uani 1 1 d . . . . .
H42 H 0.476187 0.383964 0.094482 0.032 Uiso 1 1 calc R . . . .
C66 C 0.4958(5) 0.2929(4) 0.2760(4) 0.0239(14) Uani 1 1 d . . . . .
C59 C 0.2799(5) 0.4730(4) 0.1136(4) 0.0256(15) Uani 1 1 d . . . . .
C1 C 0.8386(5) 0.1895(4) 0.5811(4) 0.0286(16) Uani 1 1 d . . . . .
C71 C 0.5759(5) 0.3740(4) 0.3280(4) 0.0313(16) Uani 1 1 d . . . . .
C65 C 0.1673(5) 0.3508(4) 0.2503(4) 0.0279(15) Uani 1 1 d . . . . .
C70 C 0.5841(6) 0.4233(4) 0.4085(4) 0.0346(17) Uani 1 1 d . . . . .
C5 C 0.7853(5) 0.3155(4) 0.5296(4) 0.0320(16) Uani 1 1 d . . . . .
C58 C 0.3378(5) 0.5259(4) 0.0880(4) 0.0303(16) Uani 1 1 d . . . . .
C43 C 0.5458(5) 0.5065(4) 0.1880(4) 0.0310(16) Uani 1 1 d . . . . .
H43 H 0.588799 0.529626 0.162114 0.037 Uiso 1 1 calc R . . . .
C61 C 0.0837(5) 0.4058(4) 0.1838(4) 0.0263(15) Uani 1 1 d . . . . .
C77 C 0.6710(5) 0.2717(4) 0.1790(4) 0.0285(16) Uani 1 1 d . . . . .
C44 C 0.5486(5) 0.5587(4) 0.2654(4) 0.0314(16) Uani 1 1 d . . . . .
C63 C 0.0710(5) 0.4280(4) 0.3135(4) 0.0328(17) Uani 1 1 d . . . . .
C41 C 0.4169(5) 0.3845(4) 0.1862(4) 0.0231(14) Uani 1 1 d . . . . .
C62 C 0.0462(5) 0.4386(4) 0.2467(4) 0.0311(16) Uani 1 1 d . . . . .
C29 C 0.7277(5) -0.0362(4) 0.3325(4) 0.0309(16) Uani 1 1 d . . . . .
C49 C 0.0075(5) 0.2400(4) -0.0416(4) 0.0285(16) Uani 1 1 d . . . . .
C37 C 0.8003(5) 0.1469(4) 0.3013(4) 0.0349(17) Uani 1 1 d . . . . .
H37 H 0.825070 0.207524 0.333084 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8802(5) 0.3109(4) 0.5593(4) 0.0264(15) Uani 1 1 d . . . . .
C8 C 0.9624(5) 0.3670(4) 0.4823(4) 0.0327(17) Uani 1 1 d . . . . .
H8 H 1.021153 0.385103 0.465567 0.039 Uiso 1 1 calc R . . . .
C33 C 0.7289(5) -0.0279(4) 0.2079(4) 0.0346(17) Uani 1 1 d . . . . .
C10 C 0.6917(5) 0.2918(4) 0.5573(4) 0.0342(17) Uani 1 1 d . . . . .
H10 H 0.704294 0.261547 0.588083 0.041 Uiso 1 1 calc R . . . .
C69 C 0.5091(7) 0.3928(5) 0.4381(4) 0.0404(19) Uani 1 1 d . . . . .
C74 C 0.6414(6) 0.2822(4) 0.0399(4) 0.0333(17) Uani 1 1 d . . . . .
C36 C 0.7845(6) 0.1115(5) 0.2177(4) 0.0420(19) Uani 1 1 d . . . . .
H36 H 0.797232 0.147670 0.193705 0.050 Uiso 1 1 calc R . . . .
C14 C 1.0670(5) 0.3280(4) 0.5684(4) 0.0355(17) Uani 1 1 d . . . . .
H14 H 1.054386 0.302299 0.604786 0.043 Uiso 1 1 calc R . . . .
C7 C 0.8705(6) 0.3729(4) 0.4521(4) 0.0393(19) Uani 1 1 d . . . . .
H7 H 0.868232 0.395690 0.415860 0.047 Uiso 1 1 calc R . . . .
C6 C 0.7830(6) 0.3463(4) 0.4741(4) 0.0394(18) Uani 1 1 d . . . . .
H6 H 0.720645 0.348901 0.451324 0.047 Uiso 1 1 calc R . . . .
C52 C -0.1114(5) 0.1284(4) -0.0006(4) 0.0323(16) Uani 1 1 d . . . . .
C76 C 0.7524(5) 0.2873(4) 0.1498(5) 0.0355(17) Uani 1 1 d . . . . .
C25 C 0.6395(5) 0.1384(4) 0.6665(4) 0.0392(18) Uani 1 1 d . . . . .
H25 H 0.685864 0.188177 0.662531 0.047 Uiso 1 1 calc R . . . .
C2 C 0.9157(5) 0.3174(4) 0.6981(4) 0.0390(18) Uani 1 1 d . . . . .
H2 H 0.948541 0.377724 0.733409 0.047 Uiso 1 1 calc R . . . .
C50 C -0.0919(5) 0.1806(4) -0.0927(4) 0.0341(17) Uani 1 1 d . . . . .
C16 C 0.7943(6) 0.0969(4) 0.6473(4) 0.0353(17) Uani 1 1 d . . . . .
C47 C 0.6118(6) 0.6541(4) 0.3063(4) 0.0399(19) Uani 1 1 d . . . . .
C75 C 0.7384(6) 0.2943(4) 0.0800(5) 0.0395(19) Uani 1 1 d . . . . .
C68 C 0.4270(6) 0.3150(5) 0.3903(4) 0.0410(19) Uani 1 1 d . . . . .
C9 C 0.9691(5) 0.3351(4) 0.5364(4) 0.0328(17) Uani 1 1 d . . . . .
C51 C -0.1510(5) 0.1229(4) -0.0736(4) 0.0343(17) Uani 1 1 d . . . . .
C20 C 0.7895(7) -0.0360(5) 0.6378(5) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.820190 -0.076084 0.630859 0.062 Uiso 1 1 calc R . . . .
C32 C 0.6910(6) -0.1181(5) 0.1652(5) 0.049(2) Uani 1 1 d . . . . .
H32 H 0.679997 -0.146894 0.108454 0.059 Uiso 1 1 calc R . . . .
C27 C 0.6279(6) 0.1745(5) 0.7514(4) 0.050(2) Uani 1 1 d . . . . .
H27A H 0.583843 0.127252 0.757978 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.595455 0.215273 0.758169 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.696938 0.203912 0.792336 0.076 Uiso 1 1 calc GR . . . .
B2 B 0.4778(6) 0.2314(4) 0.1800(4) 0.0250(17) Uani 1 1 d . . . . .
C31 C 0.6700(6) -0.1644(4) 0.2048(5) 0.053(2) Uani 1 1 d . . . . .
H31 H 0.642780 -0.225389 0.174960 0.063 Uiso 1 1 calc R . . . .
C30 C 0.6879(5) -0.1237(4) 0.2894(5) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.672203 -0.156925 0.316106 0.055 Uiso 1 1 calc R . . . .
C21 C 0.8454(6) 0.0418(5) 0.6389(4) 0.046(2) Uani 1 1 d . . . . .
C3 C 0.8931(5) 0.2560(5) 0.7189(4) 0.0429(19) Uani 1 1 d . . . . .
H3 H 0.907172 0.264307 0.772674 0.052 Uiso 1 1 calc R . . . .
C15 C 1.1571(6) 0.4190(5) 0.6195(5) 0.064(3) Uani 1 1 d . . . . .
H15A H 1.170732 0.445157 0.584757 0.097 Uiso 1 1 calc GR . . . .
H15B H 1.220315 0.414298 0.642137 0.097 Uiso 1 1 calc GR . . . .
H15C H 1.137242 0.454849 0.663775 0.097 Uiso 1 1 calc GR . . . .
C17 C 0.6936(6) 0.0774(4) 0.6545(4) 0.0384(18) Uani 1 1 d . . . . .
C35 C 0.7512(5) 0.0259(5) 0.1717(4) 0.0405(19) Uani 1 1 d . . . . .
H35 H 0.742481 0.001514 0.115209 0.049 Uiso 1 1 calc R . . . .
B1 B 0.1731(6) 0.3150(4) 0.0967(4) 0.0223(16) Uani 1 1 d . . . . .
C84 C 0.0967(6) 0.0871(5) 0.2071(4) 0.051(2) Uani 1 1 d . . . . .
H84A H 0.148242 0.068671 0.227217 0.061 Uiso 1 1 calc R . . . .
H84B H 0.130627 0.124066 0.184952 0.061 Uiso 1 1 calc R . . . .
C12 C 0.6831(6) 0.3731(5) 0.6160(5) 0.059(2) Uani 1 1 d . . . . .
H12A H 0.744615 0.406455 0.664604 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.619987 0.357295 0.631455 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.678998 0.407887 0.589598 0.088 Uiso 1 1 calc GR . . . .
C22 C 0.9560(6) 0.0661(6) 0.6327(5) 0.057(2) Uani 1 1 d . . . . .
H22 H 0.962086 0.098833 0.602000 0.068 Uiso 1 1 calc R . . . .
C19 C 0.6930(7) -0.0542(5) 0.6464(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.658675 -0.105764 0.647806 0.061 Uiso 1 1 calc R . . . .
C13 C 1.0987(6) 0.2715(5) 0.5017(4) 0.051(2) Uani 1 1 d . . . . .
H13A H 1.038240 0.217349 0.464475 0.077 Uiso 1 1 calc GR . . . .
H13B H 1.154138 0.259487 0.525568 0.077 Uiso 1 1 calc GR . . . .
H13C H 1.124463 0.301105 0.471764 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.6441(6) -0.0001(5) 0.6531(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.575352 -0.015674 0.656872 0.057 Uiso 1 1 calc R . . . .
C11 C 0.5911(6) 0.2313(5) 0.4881(4) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.577163 0.258549 0.455777 0.077 Uiso 1 1 calc GR . . . .
H11B H 0.533512 0.218176 0.509983 0.077 Uiso 1 1 calc GR . . . .
H11C H 0.597190 0.178044 0.453736 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.9767(7) -0.0131(6) 0.5846(5) 0.074(3) Uani 1 1 d . . . . .
H24A H 0.981127 -0.042598 0.616443 0.111 Uiso 1 1 calc GR . . . .
H24B H 1.042694 0.004798 0.573231 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.919561 -0.052271 0.533312 0.111 Uiso 1 1 calc GR . . . .
C26 C 0.5342(6) 0.0979(6) 0.6004(5) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.485093 0.050722 0.604320 0.111 Uiso 1 1 calc GR . . . .
H26B H 0.543930 0.075713 0.546871 0.111 Uiso 1 1 calc GR . . . .
H26C H 0.506161 0.141557 0.607962 0.111 Uiso 1 1 calc GR . . . .
C23 C 1.0362(7) 0.1253(6) 0.7155(6) 0.082(3) Uani 1 1 d . . . . .
H23A H 1.021779 0.176063 0.743329 0.123 Uiso 1 1 calc GR . . . .
H23B H 1.106056 0.143143 0.709879 0.123 Uiso 1 1 calc GR . . . .
H23C H 1.033065 0.095069 0.747328 0.123 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
Pd1 N1 2.059(5) . ?
Pd1 C28 1.964(6) . ?
Pd1 C1 2.011(7) . ?
Cl1 C84 1.756(7) . ?
Cl2 C84 1.768(8) . ?
F9 C53 1.363(7) . ?
F19 C73 1.358(7) . ?
F24 C83 1.352(6) . ?
F15 C59 1.348(6) . ?
F25 C82 1.350(6) . ?
F4 C65 1.356(7) . ?
F14 C55 1.354(6) . ?
F8 C61 1.350(6) . ?
F13 C49 1.358(7) . ?
F33 C71 1.346(7) . ?
F27 C80 1.351(6) . ?
F28 C79 1.345(6) . ?
F26 C81 1.351(6) . ?
F23 C77 1.364(7) . ?
F16 C58 1.347(6) . ?
F7 C62 1.356(7) . ?
F29 C67 1.344(7) . ?
F5 C64 1.356(7) . ?
F18 C56 1.353(7) . ?
F10 C52 1.358(7) . ?
F11 C51 1.342(7) . ?
F17 C57 1.345(7) . ?
F20 C74 1.329(7) . ?
F6 C63 1.348(7) . ?
F32 C70 1.337(7) . ?
F31 C69 1.366(7) . ?
F30 C68 1.353(8) . ?
F22 C76 1.357(7) . ?
F12 C50 1.350(7) . ?
F21 C75 1.349(7) . ?
F1 C47 1.318(8) . ?
N5 C39 1.381(7) . ?
N5 C38 1.340(7) . ?
N5 B1 1.592(8) . ?
N4 C38 1.362(7) . ?
N4 C40 1.369(7) . ?
N4 B2 1.602(9) . ?
N1 C34 1.362(7) . ?
N1 C37 1.343(7) . ?
F3 C47 1.314(8) . ?
O1 C28 1.186(7) . ?
N2 C1 1.333(7) . ?
N2 C4 1.458(7) . ?
N2 C2 1.383(8) . ?
N3 C1 1.374(8) . ?
N3 C16 1.450(8) . ?
N3 C3 1.393(8) . ?
F2 C47 1.316(8) . ?
C28 C29 1.498(9) . ?
C56 C55 1.362(8) . ?
C56 C57 1.376(8) . ?
C53 C48 1.388(8) . ?
C53 C52 1.373(9) . ?
C83 C78 1.406(8) . ?
C83 C82 1.382(8) . ?
C48 C49 1.398(8) . ?
C48 B1 1.662(9) . ?
C60 C65 1.402(8) . ?
C60 C61 1.389(8) . ?
C60 B1 1.651(9) . ?
C46 H46 0.9500 . ?
C46 C45 1.388(8) . ?
C46 C41 1.387(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.346(8) . ?
C38 C41 1.493(8) . ?
C54 C55 1.384(8) . ?
C54 C59 1.394(8) . ?
C54 B1 1.647(8) . ?
C79 C80 1.372(8) . ?
C79 C78 1.395(8) . ?
C72 C73 1.384(8) . ?
C72 C77 1.396(9) . ?
C72 B2 1.635(9) . ?
C80 C81 1.374(8) . ?
C73 C74 1.378(9) . ?
C34 C29 1.419(9) . ?
C34 C33 1.391(9) . ?
C40 H40 0.9500 . ?
C57 C58 1.371(8) . ?
C78 B2 1.658(9) . ?
C82 C81 1.359(8) . ?
C67 C66 1.379(8) . ?
C67 C68 1.390(9) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(8) . ?
C64 C65 1.378(8) . ?
C64 C63 1.363(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(8) . ?
C42 C41 1.403(8) . ?
C66 C71 1.394(8) . ?
C66 B2 1.637(9) . ?
C59 C58 1.379(8) . ?
C71 C70 1.390(9) . ?
C70 C69 1.358(10) . ?
C5 C4 1.421(9) . ?
C5 C10 1.506(9) . ?
C5 C6 1.397(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(9) . ?
C61 C62 1.368(9) . ?
C77 C76 1.358(9) . ?
C44 C47 1.503(9) . ?
C63 C62 1.380(9) . ?
C29 C30 1.362(8) . ?
C49 C50 1.382(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.398(9) . ?
C4 C9 1.399(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(9) . ?
C8 C9 1.392(8) . ?
C33 C32 1.407(9) . ?
C33 C35 1.425(9) . ?
C10 H10 1.0000 . ?
C10 C12 1.527(9) . ?
C10 C11 1.510(9) . ?
C69 C68 1.363(10) . ?
C74 C75 1.371(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.345(9) . ?
C14 H14 1.0000 . ?
C14 C9 1.498(9) . ?
C14 C15 1.552(9) . ?
C14 C13 1.512(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(9) . ?
C6 H6 0.9500 . ?
C52 C51 1.372(9) . ?
C76 C75 1.380(10) . ?
C25 H25 1.0000 . ?
C25 C27 1.531(9) . ?
C25 C17 1.520(9) . ?
C25 C26 1.534(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.327(9) . ?
C50 C51 1.362(9) . ?
C16 C21 1.401(9) . ?
C16 C17 1.402(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.416(10) . ?
C20 C19 1.357(10) . ?
C32 H32 0.9500 . ?
C32 C31 1.361(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.411(10) . ?
C30 H30 0.9500 . ?
C21 C22 1.529(10) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.390(9) . ?
C35 H35 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C24 1.530(11) . ?
C22 C23 1.507(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.367(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
C28 Pd1 N1 83.8(2) . . ?
C28 Pd1 C1 103.3(3) . . ?
C1 Pd1 N1 171.7(2) . . ?
C39 N5 B1 124.6(5) . . ?
C38 N5 C39 106.8(5) . . ?
C38 N5 B1 128.5(5) . . ?
C38 N4 C40 105.9(5) . . ?
C38 N4 B2 128.0(5) . . ?
C40 N4 B2 125.6(5) . . ?
C34 N1 Pd1 113.2(4) . . ?
C37 N1 Pd1 129.7(4) . . ?
C37 N1 C34 117.0(5) . . ?
C1 N2 C4 117.4(5) . . ?
C1 N2 C2 113.6(5) . . ?
C2 N2 C4 128.8(5) . . ?
C1 N3 C16 126.3(5) . . ?
C1 N3 C3 110.4(5) . . ?
C3 N3 C16 122.4(5) . . ?
O1 C28 Pd1 125.6(5) . . ?
O1 C28 C29 124.0(6) . . ?
C29 C28 Pd1 110.4(4) . . ?
F18 C56 C55 121.2(5) . . ?
F18 C56 C57 118.5(5) . . ?
C55 C56 C57 120.3(6) . . ?
F9 C53 C48 119.6(6) . . ?
F9 C53 C52 114.7(6) . . ?
C52 C53 C48 125.7(6) . . ?
F24 C83 C78 119.3(5) . . ?
F24 C83 C82 116.4(5) . . ?
C82 C83 C78 124.2(6) . . ?
C53 C48 C49 111.8(6) . . ?
C53 C48 B1 120.7(5) . . ?
C49 C48 B1 127.3(5) . . ?
C65 C60 B1 127.3(5) . . ?
C61 C60 C65 113.3(6) . . ?
C61 C60 B1 118.6(5) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
C41 C46 C45 120.3(6) . . ?
N5 C39 H39 126.1 . . ?
C40 C39 N5 107.8(5) . . ?
C40 C39 H39 126.1 . . ?
N5 C38 N4 110.3(5) . . ?
N5 C38 C41 125.4(5) . . ?
N4 C38 C41 124.3(5) . . ?
C55 C54 C59 113.4(5) . . ?
C55 C54 B1 119.0(5) . . ?
C59 C54 B1 127.4(5) . . ?
F28 C79 C80 114.9(5) . . ?
F28 C79 C78 121.4(5) . . ?
C80 C79 C78 123.7(6) . . ?
F14 C55 C56 116.3(5) . . ?
F14 C55 C54 119.3(5) . . ?
C56 C55 C54 124.4(5) . . ?
C73 C72 C77 112.4(6) . . ?
C73 C72 B2 128.0(6) . . ?
C77 C72 B2 118.9(5) . . ?
F27 C80 C79 119.8(5) . . ?
F27 C80 C81 119.9(5) . . ?
C79 C80 C81 120.3(5) . . ?
F19 C73 C72 120.2(5) . . ?
F19 C73 C74 114.4(6) . . ?
C74 C73 C72 125.4(6) . . ?
N1 C34 C29 115.6(5) . . ?
N1 C34 C33 123.6(6) . . ?
C33 C34 C29 120.8(6) . . ?
N4 C40 H40 125.4 . . ?
C39 C40 N4 109.2(5) . . ?
C39 C40 H40 125.4 . . ?
F17 C57 C56 120.7(6) . . ?
F17 C57 C58 121.1(6) . . ?
C58 C57 C56 118.2(6) . . ?
C83 C78 B2 121.2(5) . . ?
C79 C78 C83 112.9(5) . . ?
C79 C78 B2 125.4(5) . . ?
F25 C82 C83 120.1(5) . . ?
F25 C82 C81 120.6(5) . . ?
C81 C82 C83 119.3(6) . . ?
F29 C67 C66 120.2(5) . . ?
F29 C67 C68 115.6(6) . . ?
C66 C67 C68 124.2(6) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.3(6) . . ?
C44 C45 H45 119.9 . . ?
F26 C81 C80 120.1(5) . . ?
F26 C81 C82 120.5(5) . . ?
C82 C81 C80 119.3(5) . . ?
F5 C64 C65 119.8(6) . . ?
F5 C64 C63 120.0(6) . . ?
C63 C64 C65 120.2(6) . . ?
C43 C42 H42 119.5 . . ?
C43 C42 C41 121.1(6) . . ?
C41 C42 H42 119.5 . . ?
C67 C66 C71 114.1(6) . . ?
C67 C66 B2 118.8(6) . . ?
C71 C66 B2 127.0(6) . . ?
F15 C59 C54 121.4(5) . . ?
F15 C59 C58 114.9(5) . . ?
C58 C59 C54 123.7(6) . . ?
N2 C1 Pd1 109.0(4) . . ?
N2 C1 N3 102.9(5) . . ?
N3 C1 Pd1 147.9(5) . . ?
F33 C71 C66 121.0(6) . . ?
F33 C71 C70 115.6(6) . . ?
C70 C71 C66 123.4(7) . . ?
F4 C65 C60 120.6(5) . . ?
F4 C65 C64 115.9(6) . . ?
C64 C65 C60 123.4(6) . . ?
F32 C70 C71 120.1(7) . . ?
F32 C70 C69 121.0(6) . . ?
C69 C70 C71 118.9(6) . . ?
C4 C5 C10 123.2(6) . . ?
C6 C5 C4 116.5(6) . . ?
C6 C5 C10 120.2(6) . . ?
F16 C58 C57 119.7(6) . . ?
F16 C58 C59 120.2(5) . . ?
C57 C58 C59 120.0(6) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.2(6) . . ?
C44 C43 H43 120.4 . . ?
F8 C61 C60 119.3(5) . . ?
F8 C61 C62 116.2(6) . . ?
C62 C61 C60 124.6(6) . . ?
F23 C77 C72 118.2(6) . . ?
C76 C77 F23 116.8(6) . . ?
C76 C77 C72 125.0(6) . . ?
C45 C44 C47 119.3(6) . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 C47 120.1(6) . . ?
F6 C63 C64 121.2(6) . . ?
F6 C63 C62 119.8(6) . . ?
C64 C63 C62 118.9(6) . . ?
C46 C41 C38 120.9(5) . . ?
C46 C41 C42 118.7(5) . . ?
C42 C41 C38 120.4(5) . . ?
F7 C62 C61 120.8(6) . . ?
F7 C62 C63 119.6(6) . . ?
C61 C62 C63 119.5(6) . . ?
C34 C29 C28 116.9(5) . . ?
C30 C29 C28 123.5(6) . . ?
C30 C29 C34 119.6(6) . . ?
F13 C49 C48 121.0(6) . . ?
F13 C49 C50 115.1(5) . . ?
C50 C49 C48 123.9(6) . . ?
N1 C37 H37 118.5 . . ?
N1 C37 C36 123.1(6) . . ?
C36 C37 H37 118.5 . . ?
C5 C4 N2 116.7(5) . . ?
C9 C4 N2 119.1(6) . . ?
C9 C4 C5 124.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(6) . . ?
C34 C33 C32 118.5(7) . . ?
C34 C33 C35 117.0(6) . . ?
C32 C33 C35 124.5(7) . . ?
C5 C10 H10 107.3 . . ?
C5 C10 C12 109.9(6) . . ?
C5 C10 C11 113.4(5) . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C11 C10 C12 111.3(6) . . ?
C70 C69 F31 119.6(7) . . ?
C70 C69 C68 121.0(6) . . ?
C68 C69 F31 119.4(7) . . ?
F20 C74 C73 122.4(7) . . ?
F20 C74 C75 119.1(6) . . ?
C75 C74 C73 118.5(6) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(7) . . ?
C35 C36 H36 120.2 . . ?
C9 C14 H14 108.3 . . ?
C9 C14 C15 109.6(6) . . ?
C9 C14 C13 112.6(6) . . ?
C15 C14 H14 108.3 . . ?
C13 C14 H14 108.3 . . ?
C13 C14 C15 109.6(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.2(6) . . ?
C6 C7 H7 119.4 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
F10 C52 C53 121.6(6) . . ?
F10 C52 C51 118.9(6) . . ?
C51 C52 C53 119.4(6) . . ?
F22 C76 C77 120.4(7) . . ?
F22 C76 C75 120.3(6) . . ?
C77 C76 C75 119.4(6) . . ?
C27 C25 H25 107.0 . . ?
C27 C25 C26 111.2(6) . . ?
C17 C25 H25 107.0 . . ?
C17 C25 C27 111.2(6) . . ?
C17 C25 C26 112.9(6) . . ?
C26 C25 H25 107.0 . . ?
N2 C2 H2 127.3 . . ?
C3 C2 N2 105.5(6) . . ?
C3 C2 H2 127.3 . . ?
F12 C50 C49 119.5(6) . . ?
F12 C50 C51 119.8(6) . . ?
C51 C50 C49 120.7(6) . . ?
C21 C16 N3 119.8(6) . . ?
C21 C16 C17 122.8(6) . . ?
C17 C16 N3 117.3(6) . . ?
F1 C47 C44 112.6(6) . . ?
F3 C47 F1 105.8(6) . . ?
F3 C47 F2 106.9(6) . . ?
F3 C47 C44 112.7(6) . . ?
F2 C47 F1 106.6(6) . . ?
F2 C47 C44 111.8(6) . . ?
F21 C75 C74 121.2(7) . . ?
F21 C75 C76 119.4(7) . . ?
C74 C75 C76 119.3(6) . . ?
F30 C68 C67 120.4(7) . . ?
F30 C68 C69 121.2(7) . . ?
C69 C68 C67 118.4(7) . . ?
C4 C9 C14 122.2(6) . . ?
C8 C9 C4 116.5(6) . . ?
C8 C9 C14 121.4(6) . . ?
F11 C51 C52 121.4(6) . . ?
F11 C51 C50 120.4(6) . . ?
C50 C51 C52 118.2(6) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32 119.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 B2 C72 113.1(5) . . ?
N4 B2 C78 109.9(5) . . ?
N4 B2 C66 102.9(5) . . ?
C72 B2 C78 102.2(5) . . ?
C72 B2 C66 117.3(5) . . ?
C66 B2 C78 111.6(5) . . ?
C32 C31 H31 119.3 . . ?
C32 C31 C30 121.3(7) . . ?
C30 C31 H31 119.3 . . ?
C29 C30 C31 119.4(7) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C16 C21 C20 116.2(7) . . ?
C16 C21 C22 121.2(7) . . ?
C20 C21 C22 122.6(7) . . ?
N3 C3 H3 126.2 . . ?
C2 C3 N3 107.6(6) . . ?
C2 C3 H3 126.2 . . ?
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 . . ?
C16 C17 C25 122.9(6) . . ?
C18 C17 C25 119.6(7) . . ?
C18 C17 C16 117.5(7) . . ?
C33 C35 H35 120.1 . . ?
C36 C35 C33 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
N5 B1 C48 108.2(5) . . ?
N5 B1 C60 112.5(5) . . ?
N5 B1 C54 106.1(5) . . ?
C60 B1 C48 102.3(5) . . ?
C54 B1 C48 114.4(5) . . ?
C54 B1 C60 113.5(5) . . ?
Cl1 C84 Cl2 111.1(4) . . ?
Cl1 C84 H84A 109.4 . . ?
Cl1 C84 H84B 109.4 . . ?
Cl2 C84 H84A 109.4 . . ?
Cl2 C84 H84B 109.4 . . ?
H84A C84 H84B 108.0 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C21 C22 H22 107.1 . . ?
C21 C22 C24 112.1(7) . . ?
C24 C22 H22 107.1 . . ?
C23 C22 C21 110.9(7) . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 112.1(7) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(7) . . ?
C18 C19 H19 119.3 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.9(7) . . ?
C19 C18 H18 119.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_RINTA01_mo_5359_0m_a_sq     
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The data obtained from this crystal was relatively poor,
however, the connectivity is unambiguous.
;
_vrf_PLAT020_mo_5359_0m_a_sq     
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.281 Report
RESPONSE: The data obtained from this crystal was relatively poor,
however, the connectivity is unambiguous.
;
_vrf_PLAT026_mo_5359_0m_a_sq     
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: The data obtained from this crystal was relatively poor,
however, the connectivity is unambiguous.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5614_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919832'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 Au N2, C H2 Cl2, C45 H7 B2 F30 N2'
_chemical_formula_sum            'C79 H55 Au B2 Cl2 F30 N4'
_chemical_formula_weight         1919.75
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.184(6)
_cell_length_b                   19.349(10)
_cell_length_c                   33.546(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.835(9)
_cell_angle_gamma                90
_cell_volume                     7852(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.488
_cell_measurement_theta_min      2.224
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0845 before and 0.0658 after correction. The Ratio of minimum to maximum transmission is 0.7090. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.1277
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            68338
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.087
_diffrn_reflns_theta_min         1.613
_diffrn_ambient_temperature      99.88
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10701
_reflns_number_total             18569
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.882
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         18569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.013
_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)+(0.0554P)²+17.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1535
_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:
 C67(H67), C55(H55), C70(H70), C59(H59)
2.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C79(H79A,H79B), C74(H74A,H74B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C47(H47), C1(H1), C5(H5), C48(H48), C8(H8), C9(H9), C64(H64), C7(H7),
 C6(H6), C65(H65), C63(H63), C52(H52), C53(H53), C51(H51)
2.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C69(H69A,H69B,
 H69C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C56(H56A,
 H56B,H56C), C78(H78A,H78B,H78C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.78446(2) 0.72233(2) 0.54641(2) 0.03186(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2978(2) 0.94930(13) 0.84754(9) 0.0784(8) Uani 1 1 d . . . . .
Cl1 Cl 0.1982(2) 0.85198(16) 0.89789(9) 0.0829(8) Uani 1 1 d . . . . .
F11 F 0.2804(3) 0.48430(17) 0.78158(10) 0.0254(8) Uani 1 1 d . . . . .
F15 F 0.2407(3) 0.71400(18) 0.82589(10) 0.0288(8) Uani 1 1 d . . . . .
F30 F 0.3562(3) 0.82464(18) 0.59858(10) 0.0271(8) Uani 1 1 d . . . . .
F10 F 0.0656(3) 0.59896(19) 0.68132(10) 0.0311(9) Uani 1 1 d . . . . .
F6 F 0.0803(3) 0.48669(18) 0.80743(10) 0.0268(8) Uani 1 1 d . . . . .
F20 F 0.5665(3) 0.81208(18) 0.65811(10) 0.0278(8) Uani 1 1 d . . . . .
F1 F -0.0819(3) 0.65176(19) 0.73340(10) 0.0286(9) Uani 1 1 d . . . . .
F12 F 0.4654(3) 0.47307(19) 0.82930(11) 0.0336(9) Uani 1 1 d . . . . .
F27 F 0.2377(3) 1.01788(18) 0.70231(11) 0.0320(9) Uani 1 1 d . . . . .
F16 F 0.3996(3) 0.7836(2) 0.77781(10) 0.0300(8) Uani 1 1 d . . . . .
F26 F 0.3040(3) 0.89599(18) 0.73089(10) 0.0267(8) Uani 1 1 d . . . . .
F29 F 0.3032(3) 0.95009(18) 0.57258(10) 0.0296(9) Uani 1 1 d . . . . .
F28 F 0.2340(3) 1.04687(18) 0.62243(11) 0.0339(9) Uani 1 1 d . . . . .
F19 F 0.7540(3) 0.8482(2) 0.70159(12) 0.0364(10) Uani 1 1 d . . . . .
F5 F 0.1115(3) 0.62500(19) 0.86343(10) 0.0312(9) Uani 1 1 d . . . . .
F7 F 0.0072(3) 0.37085(19) 0.77051(11) 0.0339(9) Uani 1 1 d . . . . .
F25 F 0.1898(3) 0.73584(19) 0.62606(11) 0.0339(9) Uani 1 1 d . . . . .
F2 F -0.2612(3) 0.6854(2) 0.76632(12) 0.0406(10) Uani 1 1 d . . . . .
F21 F 0.5602(3) 0.67824(19) 0.67114(12) 0.0363(10) Uani 1 1 d . . . . .
F9 F -0.0103(3) 0.4842(2) 0.64561(11) 0.0416(11) Uani 1 1 d . . . . .
F17 F 0.5816(3) 0.8270(2) 0.81991(11) 0.0409(10) Uani 1 1 d . . . . .
F4 F -0.0668(3) 0.6617(2) 0.89496(11) 0.0423(10) Uani 1 1 d . . . . .
F3 F -0.2567(3) 0.6923(2) 0.84762(12) 0.0426(11) Uani 1 1 d . . . . .
F14 F 0.4341(3) 0.7031(2) 0.87150(12) 0.0421(11) Uani 1 1 d . . . . .
F8 F -0.0381(3) 0.3670(2) 0.68926(12) 0.0430(11) Uani 1 1 d . . . . .
F13 F 0.5464(3) 0.5809(2) 0.87520(12) 0.0448(11) Uani 1 1 d . . . . .
F24 F 0.1853(4) 0.6359(2) 0.57112(13) 0.0512(12) Uani 1 1 d . . . . .
F22 F 0.5539(4) 0.5817(2) 0.61513(13) 0.0536(13) Uani 1 1 d . . . . .
F18 F 0.7637(3) 0.8585(2) 0.78290(13) 0.0471(11) Uani 1 1 d . . . . .
F23 F 0.3676(5) 0.5585(2) 0.56427(14) 0.0612(14) Uani 1 1 d . . . . .
N2 N 0.1691(4) 0.6751(2) 0.74453(14) 0.0192(11) Uani 1 1 d . . . . .
N1 N 0.2679(4) 0.7433(2) 0.70932(14) 0.0204(11) Uani 1 1 d . . . . .
N3 N 0.7021(4) 0.7767(3) 0.46478(13) 0.0212(11) Uani 1 1 d . . . . .
N4 N 0.7891(4) 0.8559(3) 0.49959(14) 0.0225(12) Uani 1 1 d . . . . .
C43 C 0.2659(5) 0.9837(3) 0.6365(2) 0.0243(15) Uani 1 1 d . . . . .
C4 C 0.3441(5) 0.6247(3) 0.72413(17) 0.0206(13) Uani 1 1 d . . . . .
C46 C 0.7575(5) 0.7896(3) 0.50115(17) 0.0238(14) Uani 1 1 d . . . . .
C61 C 0.6468(5) 0.7120(3) 0.45310(17) 0.0227(14) Uani 1 1 d . . . . .
C42 C 0.2673(5) 0.9695(3) 0.67675(19) 0.0238(14) Uani 1 1 d . . . . .
C3 C 0.2624(5) 0.6810(3) 0.72652(18) 0.0199(13) Uani 1 1 d . . . . .
C16 C 0.0846(5) 0.5475(3) 0.74649(18) 0.0202(13) Uani 1 1 d . . . . .
C66 C 0.7018(6) 0.6646(3) 0.43166(18) 0.0267(15) Uani 1 1 d . . . . .
C41 C 0.2991(5) 0.9048(3) 0.69080(18) 0.0208(13) Uani 1 1 d . . . . .
C2 C 0.1738(5) 0.7783(3) 0.71633(17) 0.0225(13) Uani 1 1 d . . . . .
H2 H 0.1538 0.8236 0.7073 0.027 Uiso 1 1 calc R . . . .
C30 C 0.5783(5) 0.8219(3) 0.77988(19) 0.0275(15) Uani 1 1 d . . . . .
C10 C 0.2457(5) 0.5987(3) 0.80291(17) 0.0181(13) Uani 1 1 d . . . . .
C47 C 0.7530(5) 0.8852(3) 0.46266(18) 0.0265(15) Uani 1 1 d . . . . .
H47 H 0.7639 0.9314 0.4545 0.032 Uiso 1 1 calc R . . . .
C1 C 0.1147(5) 0.7370(3) 0.73828(18) 0.0224(14) Uani 1 1 d . . . . .
H1 H 0.0468 0.7489 0.7478 0.027 Uiso 1 1 calc R . . . .
C21 C 0.0546(5) 0.5432(3) 0.70532(18) 0.0229(14) Uani 1 1 d . . . . .
C40 C 0.3256(5) 0.8505(3) 0.66620(17) 0.0213(13) Uani 1 1 d . . . . .
C5 C 0.4481(5) 0.6271(4) 0.7470(2) 0.0300(16) Uani 1 1 d . . . . .
H5 H 0.4676 0.6656 0.7639 0.036 Uiso 1 1 calc R . . . .
C17 C 0.0614(5) 0.4880(3) 0.76679(18) 0.0233(14) Uani 1 1 d . . . . .
C12 C 0.3928(6) 0.6485(4) 0.84998(19) 0.0290(16) Uani 1 1 d . . . . .
C22 C 0.0288(5) 0.6393(3) 0.79585(18) 0.0215(14) Uani 1 1 d . . . . .
C44 C 0.2991(5) 0.9346(3) 0.61167(18) 0.0235(14) Uani 1 1 d . . . . .
C24 C -0.0728(5) 0.6546(3) 0.77396(18) 0.0216(14) Uani 1 1 d . . . . .
C25 C -0.1667(5) 0.6726(3) 0.7906(2) 0.0266(15) Uani 1 1 d . . . . .
C67 C 0.8205(6) 0.6744(4) 0.4234(2) 0.0323(16) Uani 1 1 d . . . . .
H67 H 0.8375 0.7249 0.4258 0.039 Uiso 1 1 calc R . . . .
C18 C 0.0214(5) 0.4277(3) 0.74867(19) 0.0242(14) Uani 1 1 d . . . . .
C48 C 0.6994(5) 0.8349(3) 0.44080(17) 0.0214(14) Uani 1 1 d . . . . .
H48 H 0.6659 0.8386 0.4138 0.026 Uiso 1 1 calc R . . . .
C45 C 0.3274(5) 0.8694(3) 0.62614(18) 0.0229(14) Uani 1 1 d . . . . .
C29 C 0.4848(5) 0.7985(3) 0.75675(19) 0.0255(15) Uani 1 1 d . . . . .
C11 C 0.2928(5) 0.6526(3) 0.82621(18) 0.0242(14) Uani 1 1 d . . . . .
C28 C 0.4753(5) 0.7919(3) 0.71561(18) 0.0223(14) Uani 1 1 d . . . . .
C14 C 0.4078(5) 0.5320(3) 0.82901(19) 0.0241(14) Uani 1 1 d . . . . .
C8 C 0.3952(6) 0.5153(4) 0.6969(2) 0.0362(18) Uani 1 1 d . . . . .
H8 H 0.3768 0.4770 0.6796 0.043 Uiso 1 1 calc R . . . .
C13 C 0.4498(5) 0.5874(4) 0.85159(19) 0.0312(16) Uani 1 1 d . . . . .
C34 C 0.3759(5) 0.7144(3) 0.65105(18) 0.0246(14) Uani 1 1 d . . . . .
C15 C 0.3092(5) 0.5394(3) 0.80511(17) 0.0232(14) Uani 1 1 d . . . . .
C20 C 0.0136(6) 0.4846(4) 0.68575(19) 0.0301(16) Uani 1 1 d . . . . .
C9 C 0.3210(6) 0.5682(3) 0.6990(2) 0.0287(15) Uani 1 1 d . . . . .
H9 H 0.2516 0.5660 0.6828 0.034 Uiso 1 1 calc R . . . .
C19 C -0.0003(5) 0.4257(4) 0.7075(2) 0.0304(16) Uani 1 1 d . . . . .
C33 C 0.5669(5) 0.8118(3) 0.69883(19) 0.0245(14) Uani 1 1 d . . . . .
C32 C 0.6669(5) 0.8335(3) 0.7206(2) 0.0282(15) Uani 1 1 d . . . . .
C38 C 0.4634(6) 0.6203(3) 0.6178(2) 0.0336(17) Uani 1 1 d . . . . .
C31 C 0.6710(5) 0.8380(4) 0.7614(2) 0.0334(17) Uani 1 1 d . . . . .
C55 C 0.6691(5) 0.9371(3) 0.5532(2) 0.0288(15) Uani 1 1 d . . . . .
H55 H 0.6414 0.9157 0.5268 0.035 Uiso 1 1 calc R . . . .
C70 C 0.4852(6) 0.7547(4) 0.4890(2) 0.0342(17) Uani 1 1 d . . . . .
H70 H 0.5381 0.7936 0.4959 0.041 Uiso 1 1 calc R . . . .
C39 C 0.4657(6) 0.6721(4) 0.6466(2) 0.0301(16) Uani 1 1 d . . . . .
C27 C -0.0690(6) 0.6602(3) 0.8548(2) 0.0295(16) Uani 1 1 d . . . . .
C49 C 0.8510(5) 0.8926(3) 0.53250(18) 0.0255(15) Uani 1 1 d . . . . .
C54 C 0.7930(6) 0.9309(4) 0.55839(19) 0.0335(17) Uani 1 1 d . . . . .
C62 C 0.5394(6) 0.7029(3) 0.46324(19) 0.0289(16) Uani 1 1 d . . . . .
C35 C 0.2830(6) 0.6988(3) 0.62459(19) 0.0284(15) Uani 1 1 d . . . . .
C26 C -0.1656(6) 0.6759(3) 0.8312(2) 0.0289(16) Uani 1 1 d . . . . .
C23 C 0.0227(5) 0.6419(3) 0.83720(19) 0.0256(15) Uani 1 1 d . . . . .
C50 C 0.9655(6) 0.8866(4) 0.5366(2) 0.0361(18) Uani 1 1 d . . . . .
C64 C 0.5375(7) 0.5944(4) 0.4284(2) 0.043(2) Uani 1 1 d . . . . .
H64 H 0.4991 0.5535 0.4193 0.052 Uiso 1 1 calc R . . . .
C7 C 0.4954(6) 0.5180(4) 0.7198(2) 0.0397(19) Uani 1 1 d . . . . .
H7 H 0.5472 0.4816 0.7184 0.048 Uiso 1 1 calc R . . . .
C6 C 0.5218(6) 0.5739(4) 0.7449(2) 0.0352(18) Uani 1 1 d . . . . .
H6 H 0.5916 0.5754 0.7609 0.042 Uiso 1 1 calc R . . . .
B1 B 0.1339(6) 0.6144(4) 0.7725(2) 0.0218(16) Uani 1 1 d . . . . .
C65 C 0.6441(6) 0.6049(4) 0.4197(2) 0.0363(18) Uani 1 1 d . . . . .
H65 H 0.6787 0.5706 0.4052 0.044 Uiso 1 1 calc R . . . .
C36 C 0.2799(7) 0.6469(4) 0.5962(2) 0.0380(18) Uani 1 1 d . . . . .
C59 C 1.0266(6) 0.8470(4) 0.5072(2) 0.0405(19) Uani 1 1 d . . . . .
H59 H 0.9701 0.8267 0.4864 0.049 Uiso 1 1 calc R . . . .
C37 C 0.3681(7) 0.6078(4) 0.5926(2) 0.041(2) Uani 1 1 d . . . . .
C68 C 0.8404(7) 0.6519(4) 0.3813(2) 0.046(2) Uani 1 1 d . . . . .
H68A H 0.8369 0.6014 0.3794 0.068 Uiso 1 1 calc GR . . . .
H68B H 0.9135 0.6678 0.3758 0.068 Uiso 1 1 calc GR . . . .
H68C H 0.7836 0.6722 0.3616 0.068 Uiso 1 1 calc GR . . . .
C75 C 0.8134(7) 0.6733(5) 0.6067(2) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.4862(6) 0.6427(4) 0.4503(2) 0.0425(19) Uani 1 1 d . . . . .
H63 H 0.4133 0.6343 0.4564 0.051 Uiso 1 1 calc R . . . .
C76 C 0.8111(7) 0.6261(5) 0.5823(2) 0.049(2) Uani 1 1 d . . . . .
B2 B 0.3639(6) 0.7728(4) 0.6855(2) 0.0242(15) Uani 1 1 d . . . . .
C52 C 0.9661(7) 0.9578(5) 0.5958(2) 0.057(3) Uani 1 1 d . . . . .
H52 H 1.0068 0.9803 0.6180 0.068 Uiso 1 1 calc R . . . .
C53 C 0.8550(7) 0.9634(4) 0.5903(2) 0.046(2) Uani 1 1 d . . . . .
H53 H 0.8187 0.9900 0.6086 0.055 Uiso 1 1 calc R . . . .
C71 C 0.4604(9) 0.7216(5) 0.5276(2) 0.065(3) Uani 1 1 d . . . . .
H71A H 0.4034 0.6862 0.5217 0.097 Uiso 1 1 calc GR . . . .
H71B H 0.4340 0.7569 0.5451 0.097 Uiso 1 1 calc GR . . . .
H71C H 0.5278 0.7003 0.5411 0.097 Uiso 1 1 calc GR . . . .
C51 C 1.0218(7) 0.9202(5) 0.5696(2) 0.055(2) Uani 1 1 d . . . . .
H51 H 1.1001 0.9171 0.5742 0.066 Uiso 1 1 calc R . . . .
C72 C 0.3803(7) 0.7842(5) 0.4671(3) 0.065(3) Uani 1 1 d . . . . .
H72A H 0.3974 0.8089 0.4431 0.097 Uiso 1 1 calc GR . . . .
H72B H 0.3468 0.8162 0.4848 0.097 Uiso 1 1 calc GR . . . .
H72C H 0.3284 0.7465 0.4592 0.097 Uiso 1 1 calc GR . . . .
C69 C 0.8995(6) 0.6369(5) 0.4552(2) 0.052(2) Uani 1 1 d . . . . .
H69A H 0.8855 0.6521 0.4820 0.078 Uiso 1 1 calc GR . . . .
H69B H 0.9760 0.6477 0.4512 0.078 Uiso 1 1 calc GR . . . .
H69C H 0.8875 0.5869 0.4527 0.078 Uiso 1 1 calc GR . . . .
C58 C 1.0942(7) 0.7875(5) 0.5273(3) 0.065(3) Uani 1 1 d . . . . .
H58A H 1.1490 0.8058 0.5485 0.097 Uiso 1 1 calc GR . . . .
H58B H 1.1321 0.7632 0.5073 0.097 Uiso 1 1 calc GR . . . .
H58C H 1.0450 0.7554 0.5391 0.097 Uiso 1 1 calc GR . . . .
C57 C 0.6199(7) 0.8961(4) 0.5857(2) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.6342 0.8467 0.5824 0.078 Uiso 1 1 calc GR . . . .
H57B H 0.5399 0.9041 0.5834 0.078 Uiso 1 1 calc GR . . . .
H57C H 0.6538 0.9112 0.6122 0.078 Uiso 1 1 calc GR . . . .
C60 C 1.0996(7) 0.8952(5) 0.4857(2) 0.055(2) Uani 1 1 d . . . . .
H60A H 1.0548 0.9332 0.4732 0.083 Uiso 1 1 calc GR . . . .
H60B H 1.1324 0.8694 0.4649 0.083 Uiso 1 1 calc GR . . . .
H60C H 1.1585 0.9140 0.5051 0.083 Uiso 1 1 calc GR . . . .
C56 C 0.6312(8) 1.0116(4) 0.5519(3) 0.061(3) Uani 1 1 d . . . . .
H56A H 0.6545 1.0337 0.5778 0.092 Uiso 1 1 calc GR . . . .
H56B H 0.5505 1.0133 0.5463 0.092 Uiso 1 1 calc GR . . . .
H56C H 0.6641 1.0361 0.5307 0.092 Uiso 1 1 calc GR . . . .
C78 C 0.7078(10) 0.5453(5) 0.5341(3) 0.075(3) Uani 1 1 d . . . . .
H78A H 0.7000 0.5795 0.5124 0.113 Uiso 1 1 calc GR . . . .
H78B H 0.6443 0.5484 0.5494 0.113 Uiso 1 1 calc GR . . . .
H78C H 0.7111 0.4989 0.5226 0.113 Uiso 1 1 calc GR . . . .
C77 C 0.8120(10) 0.5591(5) 0.5614(3) 0.072(3) Uani 1 1 d . . . . .
H77A H 0.8230 0.5217 0.5816 0.086 Uiso 1 1 calc R . . . .
H77B H 0.8754 0.5581 0.5455 0.086 Uiso 1 1 calc R . . . .
C79 C 0.2843(8) 0.8619(4) 0.8590(3) 0.061(3) Uani 1 1 d . . . . .
H79A H 0.3581 0.8420 0.8677 0.073 Uiso 1 1 calc R . . . .
H79B H 0.2518 0.8367 0.8347 0.073 Uiso 1 1 calc R . . . .
C74 C 0.8212(8) 0.7206(5) 0.6410(2) 0.064(3) Uani 1 1 d . . . . .
H74A H 0.8350 0.6935 0.6661 0.076 Uiso 1 1 calc R . . . .
H74B H 0.7499 0.7450 0.6412 0.076 Uiso 1 1 calc R . . . .
C73 C 0.9123(7) 0.7730(6) 0.6398(3) 0.083(4) Uani 1 1 d . . . . .
H73A H 0.8943 0.8038 0.6168 0.124 Uiso 1 1 calc GR . . . .
H73B H 0.9820 0.7491 0.6372 0.124 Uiso 1 1 calc GR . . . .
H73C H 0.9198 0.8002 0.6646 0.124 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
Au1 C46 1.997(6) . ?
Au1 C75 2.224(7) . ?
Au1 C76 2.220(7) . ?
Cl2 C79 1.746(9) . ?
Cl1 C79 1.780(10) . ?
F11 C15 1.348(7) . ?
F15 C11 1.346(7) . ?
F30 C45 1.344(7) . ?
F10 C21 1.363(7) . ?
F6 C17 1.356(7) . ?
F20 C33 1.366(7) . ?
F1 C24 1.353(7) . ?
F12 C14 1.338(7) . ?
F27 C42 1.347(7) . ?
F16 C29 1.354(7) . ?
F26 C41 1.350(7) . ?
F29 C44 1.352(7) . ?
F28 C43 1.350(7) . ?
F19 C32 1.332(7) . ?
F5 C23 1.351(7) . ?
F7 C18 1.344(7) . ?
F25 C35 1.349(8) . ?
F2 C25 1.352(7) . ?
F21 C39 1.338(8) . ?
F9 C20 1.343(7) . ?
F17 C30 1.342(7) . ?
F4 C27 1.344(7) . ?
F3 C26 1.335(7) . ?
F14 C12 1.342(7) . ?
F8 C19 1.345(7) . ?
F13 C13 1.344(7) . ?
F24 C36 1.361(8) . ?
F22 C38 1.345(8) . ?
F18 C31 1.327(7) . ?
F23 C37 1.345(8) . ?
N2 C3 1.354(8) . ?
N2 C1 1.372(7) . ?
N2 B1 1.595(9) . ?
N1 C3 1.342(7) . ?
N1 C2 1.376(8) . ?
N1 B2 1.598(9) . ?
N3 C46 1.345(7) . ?
N3 C61 1.453(8) . ?
N3 C48 1.383(7) . ?
N4 C46 1.342(8) . ?
N4 C47 1.386(7) . ?
N4 C49 1.448(7) . ?
C43 C42 1.377(9) . ?
C43 C44 1.356(9) . ?
C4 C3 1.484(8) . ?
C4 C5 1.401(9) . ?
C4 C9 1.389(9) . ?
C61 C66 1.386(9) . ?
C61 C62 1.402(9) . ?
C42 C41 1.377(8) . ?
C16 C21 1.388(8) . ?
C16 C17 1.384(8) . ?
C16 B1 1.636(9) . ?
C66 C67 1.516(10) . ?
C66 C65 1.387(9) . ?
C41 C40 1.397(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.350(8) . ?
C30 C29 1.377(9) . ?
C30 C31 1.388(10) . ?
C10 C11 1.385(8) . ?
C10 C15 1.382(8) . ?
C10 B1 1.629(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.339(9) . ?
C1 H1 0.9500 . ?
C21 C20 1.374(9) . ?
C40 C45 1.395(8) . ?
C40 B2 1.681(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(9) . ?
C17 C18 1.378(9) . ?
C12 C11 1.377(9) . ?
C12 C13 1.370(10) . ?
C22 C24 1.393(8) . ?
C22 C23 1.399(9) . ?
C22 B1 1.650(10) . ?
C44 C45 1.381(8) . ?
C24 C25 1.377(9) . ?
C25 C26 1.361(9) . ?
C67 H67 1.0000 . ?
C67 C68 1.525(9) . ?
C67 C69 1.531(9) . ?
C18 C19 1.374(9) . ?
C48 H48 0.9500 . ?
C29 C28 1.377(8) . ?
C28 C33 1.363(9) . ?
C28 B2 1.635(9) . ?
C14 C13 1.375(9) . ?
C14 C15 1.370(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(9) . ?
C8 C7 1.363(10) . ?
C34 C39 1.389(9) . ?
C34 C35 1.386(9) . ?
C34 B2 1.635(10) . ?
C20 C19 1.375(9) . ?
C9 H9 0.9500 . ?
C33 C32 1.407(9) . ?
C32 C31 1.365(9) . ?
C38 C39 1.390(9) . ?
C38 C37 1.375(11) . ?
C55 H55 1.0000 . ?
C55 C54 1.504(10) . ?
C55 C57 1.527(10) . ?
C55 C56 1.513(11) . ?
C70 H70 1.0000 . ?
C70 C62 1.526(10) . ?
C70 C71 1.506(10) . ?
C70 C72 1.508(11) . ?
C27 C26 1.372(9) . ?
C27 C23 1.371(9) . ?
C49 C54 1.395(9) . ?
C49 C50 1.390(9) . ?
C54 C53 1.386(9) . ?
C62 C63 1.377(10) . ?
C35 C36 1.380(9) . ?
C50 C59 1.514(10) . ?
C50 C51 1.392(10) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(10) . ?
C64 C63 1.384(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(11) . ?
C6 H6 0.9500 . ?
C65 H65 0.9500 . ?
C36 C37 1.332(11) . ?
C59 H59 1.0000 . ?
C59 C58 1.525(11) . ?
C59 C60 1.529(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C75 C76 1.224(11) . ?
C75 C74 1.464(12) . ?
C63 H63 0.9500 . ?
C76 C77 1.475(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.348(11) . ?
C52 C51 1.379(11) . ?
C53 H53 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C51 H51 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C77 1.499(14) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C73 1.507(13) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
C46 Au1 C75 164.5(3) . . ?
C46 Au1 C76 163.6(3) . . ?
C76 Au1 C75 32.0(3) . . ?
C3 N2 C1 106.0(5) . . ?
C3 N2 B1 128.5(5) . . ?
C1 N2 B1 125.1(5) . . ?
C3 N1 C2 106.4(5) . . ?
C3 N1 B2 127.8(5) . . ?
C2 N1 B2 125.8(5) . . ?
C46 N3 C61 124.8(5) . . ?
C46 N3 C48 110.6(5) . . ?
C48 N3 C61 124.5(5) . . ?
C46 N4 C47 111.3(5) . . ?
C46 N4 C49 124.5(5) . . ?
C47 N4 C49 124.2(5) . . ?
F28 C43 C42 119.5(6) . . ?
F28 C43 C44 121.0(6) . . ?
C44 C43 C42 119.5(6) . . ?
C5 C4 C3 121.0(6) . . ?
C9 C4 C3 121.4(6) . . ?
C9 C4 C5 117.6(6) . . ?
N3 C46 Au1 126.0(5) . . ?
N4 C46 Au1 129.1(4) . . ?
N4 C46 N3 104.9(5) . . ?
C66 C61 N3 118.2(6) . . ?
C66 C61 C62 124.4(6) . . ?
C62 C61 N3 117.4(5) . . ?
F27 C42 C43 120.9(6) . . ?
F27 C42 C41 119.9(6) . . ?
C41 C42 C43 119.2(6) . . ?
N2 C3 C4 124.6(5) . . ?
N1 C3 N2 110.8(5) . . ?
N1 C3 C4 124.6(5) . . ?
C21 C16 B1 128.0(5) . . ?
C17 C16 C21 113.2(5) . . ?
C17 C16 B1 118.6(5) . . ?
C61 C66 C67 122.9(6) . . ?
C61 C66 C65 116.2(6) . . ?
C65 C66 C67 120.8(6) . . ?
F26 C41 C42 115.7(5) . . ?
F26 C41 C40 120.5(5) . . ?
C42 C41 C40 123.8(6) . . ?
N1 C2 H2 125.9 . . ?
C1 C2 N1 108.2(5) . . ?
C1 C2 H2 125.9 . . ?
F17 C30 C29 120.8(6) . . ?
F17 C30 C31 120.2(6) . . ?
C29 C30 C31 119.0(6) . . ?
C11 C10 B1 118.2(5) . . ?
C15 C10 C11 113.8(5) . . ?
C15 C10 B1 127.5(5) . . ?
N4 C47 H47 127.0 . . ?
C48 C47 N4 105.9(6) . . ?
C48 C47 H47 127.0 . . ?
N2 C1 H1 125.7 . . ?
C2 C1 N2 108.7(6) . . ?
C2 C1 H1 125.7 . . ?
F10 C21 C16 120.5(5) . . ?
F10 C21 C20 115.3(5) . . ?
C20 C21 C16 124.2(6) . . ?
C41 C40 B2 121.2(5) . . ?
C45 C40 C41 113.8(6) . . ?
C45 C40 B2 124.8(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
F6 C17 C16 119.3(5) . . ?
F6 C17 C18 115.9(5) . . ?
C18 C17 C16 124.7(6) . . ?
F14 C12 C11 121.1(6) . . ?
F14 C12 C13 120.1(6) . . ?
C11 C12 C13 118.8(6) . . ?
C24 C22 C23 111.5(6) . . ?
C24 C22 B1 120.2(5) . . ?
C23 C22 B1 128.0(5) . . ?
F29 C44 C43 119.2(5) . . ?
F29 C44 C45 120.5(6) . . ?
C43 C44 C45 120.3(6) . . ?
F1 C24 C22 118.8(5) . . ?
F1 C24 C25 116.5(5) . . ?
C25 C24 C22 124.6(6) . . ?
F2 C25 C24 119.3(6) . . ?
F2 C25 C26 120.1(6) . . ?
C26 C25 C24 120.5(6) . . ?
C66 C67 H67 107.4 . . ?
C66 C67 C68 113.3(6) . . ?
C66 C67 C69 110.4(6) . . ?
C68 C67 H67 107.4 . . ?
C68 C67 C69 110.7(6) . . ?
C69 C67 H67 107.4 . . ?
F7 C18 C17 120.9(6) . . ?
F7 C18 C19 120.2(6) . . ?
C19 C18 C17 118.8(6) . . ?
N3 C48 H48 126.4 . . ?
C47 C48 N3 107.2(5) . . ?
C47 C48 H48 126.4 . . ?
F30 C45 C40 121.9(6) . . ?
F30 C45 C44 115.0(5) . . ?
C44 C45 C40 123.1(6) . . ?
F16 C29 C30 114.2(6) . . ?
F16 C29 C28 121.7(6) . . ?
C30 C29 C28 124.0(6) . . ?
F15 C11 C10 119.7(5) . . ?
F15 C11 C12 116.0(6) . . ?
C12 C11 C10 124.2(6) . . ?
C29 C28 B2 127.1(6) . . ?
C33 C28 C29 114.4(6) . . ?
C33 C28 B2 118.0(5) . . ?
F12 C14 C13 120.0(6) . . ?
F12 C14 C15 121.1(6) . . ?
C15 C14 C13 118.9(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(7) . . ?
F13 C13 C12 120.5(6) . . ?
F13 C13 C14 119.6(6) . . ?
C12 C13 C14 119.9(6) . . ?
C39 C34 B2 128.4(6) . . ?
C35 C34 C39 113.4(6) . . ?
C35 C34 B2 118.0(6) . . ?
F11 C15 C10 121.4(5) . . ?
F11 C15 C14 114.1(6) . . ?
C14 C15 C10 124.4(6) . . ?
F9 C20 C21 120.4(6) . . ?
F9 C20 C19 120.2(6) . . ?
C19 C20 C21 119.4(6) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 C4 122.1(6) . . ?
C8 C9 H9 119.0 . . ?
F8 C19 C18 119.7(6) . . ?
F8 C19 C20 121.0(6) . . ?
C18 C19 C20 119.3(6) . . ?
F20 C33 C32 114.7(6) . . ?
C28 C33 F20 120.6(6) . . ?
C28 C33 C32 124.8(6) . . ?
F19 C32 C33 120.4(6) . . ?
F19 C32 C31 121.9(6) . . ?
C31 C32 C33 117.7(6) . . ?
F22 C38 C39 119.9(7) . . ?
F22 C38 C37 120.0(6) . . ?
C37 C38 C39 120.1(7) . . ?
F18 C31 C30 120.6(6) . . ?
F18 C31 C32 119.5(6) . . ?
C32 C31 C30 119.9(6) . . ?
C54 C55 H55 107.3 . . ?
C54 C55 C57 110.6(6) . . ?
C54 C55 C56 112.2(6) . . ?
C57 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
C56 C55 C57 111.8(6) . . ?
C62 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C71 C70 C62 110.6(6) . . ?
C71 C70 C72 109.5(7) . . ?
C72 C70 H70 108.3 . . ?
C72 C70 C62 111.8(6) . . ?
F21 C39 C34 120.9(6) . . ?
F21 C39 C38 115.9(6) . . ?
C38 C39 C34 123.2(7) . . ?
F4 C27 C26 119.1(6) . . ?
F4 C27 C23 121.2(6) . . ?
C26 C27 C23 119.7(6) . . ?
C54 C49 N4 118.6(6) . . ?
C50 C49 N4 117.4(6) . . ?
C50 C49 C54 124.0(6) . . ?
C49 C54 C55 123.1(6) . . ?
C53 C54 C55 120.0(7) . . ?
C53 C54 C49 116.9(7) . . ?
C61 C62 C70 122.3(6) . . ?
C63 C62 C61 116.6(6) . . ?
C63 C62 C70 121.1(7) . . ?
F25 C35 C34 119.2(6) . . ?
F25 C35 C36 117.2(6) . . ?
C36 C35 C34 123.6(7) . . ?
F3 C26 C25 120.9(6) . . ?
F3 C26 C27 120.9(6) . . ?
C25 C26 C27 118.2(6) . . ?
F5 C23 C22 120.3(6) . . ?
F5 C23 C27 114.3(6) . . ?
C27 C23 C22 125.3(6) . . ?
C49 C50 C59 122.9(6) . . ?
C51 C50 C49 115.7(7) . . ?
C51 C50 C59 121.4(7) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(7) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0(7) . . ?
C6 C7 H7 120.0 . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
N2 B1 C16 112.1(5) . . ?
N2 B1 C10 104.0(5) . . ?
N2 B1 C22 110.0(5) . . ?
C16 B1 C22 103.2(5) . . ?
C10 B1 C16 114.4(5) . . ?
C10 B1 C22 113.3(5) . . ?
C66 C65 C64 121.2(7) . . ?
C66 C65 H65 119.4 . . ?
C64 C65 H65 119.4 . . ?
F24 C36 C35 119.5(7) . . ?
C37 C36 F24 119.1(7) . . ?
C37 C36 C35 121.4(7) . . ?
C50 C59 H59 107.6 . . ?
C50 C59 C58 112.0(7) . . ?
C50 C59 C60 111.0(7) . . ?
C58 C59 H59 107.6 . . ?
C58 C59 C60 110.8(7) . . ?
C60 C59 H59 107.6 . . ?
F23 C37 C38 119.4(7) . . ?
C36 C37 F23 122.2(8) . . ?
C36 C37 C38 118.3(7) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C76 C75 Au1 73.9(5) . . ?
C76 C75 C74 170.2(8) . . ?
C74 C75 Au1 115.9(6) . . ?
C62 C63 C64 120.9(7) . . ?
C62 C63 H63 119.5 . . ?
C64 C63 H63 119.5 . . ?
C75 C76 Au1 74.2(5) . . ?
C75 C76 C77 166.6(8) . . ?
C77 C76 Au1 119.2(5) . . ?
N1 B2 C40 109.0(5) . . ?
N1 B2 C28 112.0(5) . . ?
N1 B2 C34 103.8(5) . . ?
C28 B2 C40 102.0(5) . . ?
C28 B2 C34 117.1(5) . . ?
C34 B2 C40 112.9(5) . . ?
C53 C52 H52 119.4 . . ?
C53 C52 C51 121.2(7) . . ?
C51 C52 H52 119.4 . . ?
C54 C53 H53 119.5 . . ?
C52 C53 C54 121.0(8) . . ?
C52 C53 H53 119.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.3(7) . . ?
C52 C51 H51 119.4 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
C76 C77 C78 113.2(9) . . ?
C76 C77 H77A 108.9 . . ?
C76 C77 H77B 108.9 . . ?
C78 C77 H77A 108.9 . . ?
C78 C77 H77B 108.9 . . ?
H77A C77 H77B 107.7 . . ?
Cl2 C79 Cl1 110.2(5) . . ?
Cl2 C79 H79A 109.6 . . ?
Cl2 C79 H79B 109.6 . . ?
Cl1 C79 H79A 109.6 . . ?
Cl1 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C75 C74 C73 112.3(8) . . ?
H74A C74 H74B 107.9 . . ?
C73 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

_olex2_submission_original_sample_id 5614
_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_mo_5886_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919827'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H48 B2 F30 N6 O3 Pd, 5(C7 H8)'
_chemical_formula_sum            'C117 H88 B2 F30 N6 O3 Pd'
_chemical_formula_weight         2323.95
_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'
B B 0.0013 0.0007 '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'
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'
Pd Pd -0.9988 1.0072 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6043(18)
_cell_length_b                   26.890(3)
_cell_length_c                   21.779(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.862(2)
_cell_angle_gamma                90
_cell_volume                     10662.8(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.893
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0513 before and 0.0324 after correction. The Ratio of minimum to maximum transmission is 0.9214. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4728
_exptl_crystal_size_max          0.452
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.318
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            92615
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.935
_diffrn_reflns_theta_min         1.351
_diffrn_ambient_temperature      99.93
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20712
_reflns_number_total             25071
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1474
_refine_ls_number_reflns         25071
_refine_ls_number_restraints     183
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0408
_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)+(0.0478P)²+13.2585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          SQUEEZE
_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. Restrained distances
 C110-C111 = C112-C107 = C108-C109
 1.39 with sigma of 0.02
 C110-C112
 2.4 with sigma of 0.04
 C111-C107
 2.4 with sigma of 0.04
 C112-C108
 2.4 with sigma of 0.04
 C107-C109
 2.4 with sigma of 0.04
 C108-C110
 2.4 with sigma of 0.04
3. Restrained planarity
 C107, C108, C109, C110, C111, C112, C113
 with sigma of 0.1
4. Rigid bond restraints
 C100, C101, C102, C103, C104, C105, C106
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C107, C108, C109, C110, C111, C112, C113
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1A, C1B, C1C, C1D, C1E, C1F, C121
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C106: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.08
C1A \\sim C1B \\sim C1C \\sim C1D \\sim C1E \\sim C1F \\sim C121: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.08
Uanis(C113) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(C109) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C107) \\sim Ueq,
Uanis(C112) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
6. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1F)=Sof(H1F)=Sof(C121)=Sof(H121)=
 Sof(C1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1E)=1-FVAR(1)
 Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=
 Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=Sof(C106)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
7.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C42(H42), C43(H43), C45(H45), C46(H46), C84(H84), C85(H85), C86(H86),
 C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94),
 C112(H112), C107(H107), C108(H108), C109(H109), C110(H110), C114(H114),
 C115(H115), C116(H116), C117(H117), C119(H119), C100(H100), C101(H101),
 C102(H102), C103(H103), C104(H104), C1F(H1F), C121(H121), C1C(H1C), C1D(H1D),
 C1E(H1E)
7.c Fitted hexagon refined as free rotating group:
 C112(C107,C108,C109,C110,C111), C100(C101,C102,C103,C104,C105), C1F(C121,C1B,
 C1C,C1D,C1E)
7.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C89(H89A,H89B,H89C), C96(H96A,H96B,H96C), C113(H11D,H11E,H11F),
 C120(H12D,H12E,H12F), C106(H10A,H10B,H10C), C1A(H1AA,H1AB,H1AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.23198(2) 0.45154(2) 0.17967(2) 0.01860(4) Uani 1 1 d . . . . .
F1 F 0.67673(7) 0.44636(5) 0.52925(6) 0.0263(3) Uani 1 1 d . . . . .
F2 F 0.55331(8) 0.46834(5) 0.56788(6) 0.0325(3) Uani 1 1 d . . . . .
F3 F 0.42054(7) 0.44062(6) 0.49776(6) 0.0360(3) Uani 1 1 d . . . . .
F4 F 0.41527(7) 0.38716(6) 0.39053(6) 0.0325(3) Uani 1 1 d . . . . .
F5 F 0.53600(7) 0.36307(5) 0.35272(5) 0.0254(3) Uani 1 1 d . . . . .
F6 F 0.67041(7) 0.34416(5) 0.54540(6) 0.0295(3) Uani 1 1 d . . . . .
F7 F 0.77193(9) 0.30200(6) 0.63118(6) 0.0397(3) Uani 1 1 d . . . . .
F8 F 0.91283(9) 0.29464(6) 0.61633(7) 0.0473(4) Uani 1 1 d . . . . .
F9 F 0.94824(8) 0.32751(6) 0.50780(7) 0.0405(3) Uani 1 1 d . . . . .
F10 F 0.84770(7) 0.37176(5) 0.41994(6) 0.0294(3) Uani 1 1 d . . . . .
F11 F 0.63025(7) 0.29443(5) 0.41487(6) 0.0269(3) Uani 1 1 d . . . . .
F12 F 0.62042(8) 0.22648(5) 0.32441(6) 0.0352(3) Uani 1 1 d . . . . .
F13 F 0.67525(9) 0.24643(5) 0.21916(6) 0.0393(3) Uani 1 1 d . . . . .
F14 F 0.74412(8) 0.33514(5) 0.21097(6) 0.0356(3) Uani 1 1 d . . . . .
F15 F 0.75973(7) 0.40089(5) 0.30216(6) 0.0264(3) Uani 1 1 d . . . . .
F16 F 0.63314(7) 0.57346(5) 0.39995(5) 0.0247(3) Uani 1 1 d . . . . .
F17 F 0.51726(7) 0.63206(5) 0.38814(6) 0.0306(3) Uani 1 1 d . . . . .
F18 F 0.47285(8) 0.68797(5) 0.28336(7) 0.0377(3) Uani 1 1 d . . . . .
F19 F 0.54970(9) 0.68359(5) 0.18910(7) 0.0414(4) Uani 1 1 d . . . . .
F20 F 0.66768(8) 0.62497(5) 0.19991(6) 0.0344(3) Uani 1 1 d . . . . .
F21 F 0.76517(8) 0.61463(5) 0.41961(6) 0.0354(3) Uani 1 1 d . . . . .
F22 F 0.85774(9) 0.69040(7) 0.44550(9) 0.0561(5) Uani 1 1 d . . . . .
F23 F 0.93224(11) 0.72386(8) 0.35858(12) 0.0796(7) Uani 1 1 d . . . . .
F24 F 0.91468(12) 0.67601(8) 0.24567(11) 0.0757(7) Uani 1 1 d . . . . .
F25 F 0.82796(9) 0.59854(6) 0.21997(7) 0.0456(4) Uani 1 1 d . . . . .
F26 F 0.85642(8) 0.50550(6) 0.28989(7) 0.0392(3) Uani 1 1 d . . . . .
F27 F 0.87326(10) 0.43972(6) 0.20274(8) 0.0491(4) Uani 1 1 d . . . . .
F28 F 0.76076(11) 0.42063(6) 0.10375(7) 0.0513(4) Uani 1 1 d . . . . .
F29 F 0.63135(9) 0.47053(6) 0.09357(6) 0.0440(4) Uani 1 1 d . . . . .
F30 F 0.61162(7) 0.53452(5) 0.18062(6) 0.0306(3) Uani 1 1 d . . . . .
O1 O 0.09746(9) 0.44619(6) 0.08815(7) 0.0293(3) Uani 1 1 d . . . . .
O2 O 0.34787(8) 0.46798(6) 0.23384(7) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.38862(9) 0.41363(6) 0.17542(7) 0.0289(3) Uani 1 1 d . . . . .
N1 N 0.17310(9) 0.54907(6) 0.12038(8) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.25278(9) 0.51885(6) 0.07188(8) 0.0206(3) Uani 1 1 d . . . . .
N3 N 0.22482(10) 0.39038(7) 0.23706(8) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.39873(9) 0.44408(6) 0.21760(8) 0.0215(3) Uani 1 1 d . . . . .
N5 N 0.72159(9) 0.44527(6) 0.40560(8) 0.0202(3) Uani 1 1 d . . . . .
N6 N 0.73368(9) 0.51637(6) 0.35642(8) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.22148(11) 0.51111(7) 0.12213(9) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.17370(12) 0.57985(8) 0.06936(9) 0.0244(4) Uani 1 1 d . . . . .
H2 H 0.144573 0.608747 0.058186 0.029 Uiso 1 1 calc R . . . .
C3 C 0.22309(12) 0.56110(8) 0.03887(10) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.235577 0.574054 0.001844 0.029 Uiso 1 1 calc R . . . .
C4 C 0.13104(12) 0.55887(8) 0.16831(10) 0.0245(4) Uani 1 1 d . . . . .
C5 C 0.17032(13) 0.57293(8) 0.22825(10) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.12870(15) 0.58181(10) 0.27389(11) 0.0373(6) Uani 1 1 d . . . . .
H6 H 0.152965 0.590479 0.315256 0.045 Uiso 1 1 calc R . . . .
C7 C 0.05289(16) 0.57820(11) 0.25987(13) 0.0445(7) Uani 1 1 d . . . . .
H7 H 0.025911 0.584044 0.291762 0.053 Uiso 1 1 calc R . . . .
C8 C 0.01612(14) 0.56621(10) 0.20015(13) 0.0388(6) Uani 1 1 d . . . . .
H8 H -0.036003 0.564681 0.191197 0.047 Uiso 1 1 calc R . . . .
C9 C 0.05431(13) 0.55624(9) 0.15243(11) 0.0300(5) Uani 1 1 d . . . . .
C10 C 0.01146(13) 0.54628(9) 0.08626(12) 0.0339(5) Uani 1 1 d . . . . .
H10 H 0.046330 0.532736 0.061096 0.041 Uiso 1 1 calc R . . . .
C11 C -0.05064(15) 0.50843(11) 0.08409(17) 0.0505(7) Uani 1 1 d . . . . .
H11A H -0.030658 0.477776 0.105301 0.076 Uiso 1 1 calc GR . . . .
H11B H -0.073170 0.501041 0.040292 0.076 Uiso 1 1 calc GR . . . .
H11C H -0.087799 0.522265 0.105275 0.076 Uiso 1 1 calc GR . . . .
C12 C -0.01975(14) 0.59569(10) 0.05613(12) 0.0389(6) Uani 1 1 d . . . . .
H12A H -0.054560 0.609462 0.079839 0.058 Uiso 1 1 calc GR . . . .
H12B H -0.045027 0.589697 0.012662 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.020481 0.619330 0.056747 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.25233(13) 0.58301(9) 0.24159(10) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.274581 0.560787 0.213723 0.034 Uiso 1 1 calc R . . . .
C14 C 0.29128(17) 0.57263(12) 0.30925(12) 0.0469(7) Uani 1 1 d . . . . .
H14A H 0.272068 0.594968 0.337598 0.070 Uiso 1 1 calc GR . . . .
H14B H 0.344147 0.578221 0.313635 0.070 Uiso 1 1 calc GR . . . .
H14C H 0.282615 0.538041 0.319920 0.070 Uiso 1 1 calc GR . . . .
C15 C 0.26574(15) 0.63667(10) 0.22395(13) 0.0404(6) Uani 1 1 d . . . . .
H15A H 0.243169 0.642268 0.179723 0.061 Uiso 1 1 calc GR . . . .
H15B H 0.318700 0.642796 0.230561 0.061 Uiso 1 1 calc GR . . . .
H15C H 0.243957 0.659378 0.250238 0.061 Uiso 1 1 calc GR . . . .
C16 C 0.31875(12) 0.49441(8) 0.06186(9) 0.0226(4) Uani 1 1 d . . . . .
C17 C 0.38532(12) 0.51947(8) 0.08235(10) 0.0255(4) Uani 1 1 d . . . . .
C18 C 0.44944(13) 0.49567(9) 0.07430(11) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.495553 0.511487 0.088294 0.037 Uiso 1 1 calc R . . . .
C19 C 0.44675(13) 0.44931(9) 0.04619(11) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.490873 0.433551 0.041150 0.038 Uiso 1 1 calc R . . . .
C20 C 0.37994(13) 0.42589(9) 0.02543(11) 0.0303(5) Uani 1 1 d . . . . .
H20 H 0.378824 0.394196 0.005991 0.036 Uiso 1 1 calc R . . . .
C21 C 0.31406(12) 0.44792(8) 0.03249(10) 0.0244(4) Uani 1 1 d . . . . .
C22 C 0.24168(12) 0.42140(8) 0.00776(10) 0.0259(4) Uani 1 1 d . . . . .
H22 H 0.200995 0.442983 0.016161 0.031 Uiso 1 1 calc R . . . .
C23 C 0.23800(14) 0.37158(9) 0.04113(11) 0.0318(5) Uani 1 1 d . . . . .
H23A H 0.275623 0.349111 0.031426 0.048 Uiso 1 1 calc GR . . . .
H23B H 0.189353 0.356719 0.026754 0.048 Uiso 1 1 calc GR . . . .
H23C H 0.246681 0.377048 0.086546 0.048 Uiso 1 1 calc GR . . . .
C24 C 0.23047(14) 0.41381(9) -0.06360(10) 0.0320(5) Uani 1 1 d . . . . .
H24A H 0.227597 0.446247 -0.084465 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.184784 0.395402 -0.078665 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.271900 0.394928 -0.073120 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.39016(13) 0.57142(8) 0.11148(10) 0.0281(5) Uani 1 1 d . . . . .
H25 H 0.338895 0.583168 0.110294 0.034 Uiso 1 1 calc R . . . .
C26 C 0.43090(14) 0.57170(9) 0.17987(11) 0.0328(5) Uani 1 1 d . . . . .
H26A H 0.404789 0.550574 0.204737 0.049 Uiso 1 1 calc GR . . . .
H26B H 0.433272 0.605782 0.196103 0.049 Uiso 1 1 calc GR . . . .
H26C H 0.480810 0.558934 0.182674 0.049 Uiso 1 1 calc GR . . . .
C27 C 0.42600(19) 0.60799(10) 0.07320(13) 0.0469(7) Uani 1 1 d . . . . .
H27A H 0.477500 0.598705 0.075959 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.423463 0.641660 0.089831 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.400004 0.607049 0.029244 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.13298(12) 0.43107(8) 0.13684(10) 0.0236(4) Uani 1 1 d . . . . .
C29 C 0.10597(13) 0.38924(9) 0.17200(11) 0.0329(5) Uani 1 1 d . . . . .
C30 C 0.03569(16) 0.37065(12) 0.15650(14) 0.0525(8) Uani 1 1 d . . . . .
H30 H 0.001845 0.383924 0.121689 0.063 Uiso 1 1 calc R . . . .
C31 C 0.01401(19) 0.33216(15) 0.19202(17) 0.0706(12) Uani 1 1 d . . . . .
H31 H -0.034666 0.319578 0.181115 0.085 Uiso 1 1 calc R . . . .
C32 C 0.06190(18) 0.31246(14) 0.24213(16) 0.0639(10) Uani 1 1 d . . . . .
H32 H 0.046192 0.286390 0.265723 0.077 Uiso 1 1 calc R . . . .
C33 C 0.13447(16) 0.33048(11) 0.25915(13) 0.0437(7) Uani 1 1 d . . . . .
C34 C 0.15598(13) 0.36937(9) 0.22342(10) 0.0310(5) Uani 1 1 d . . . . .
C35 C 0.18777(17) 0.31279(11) 0.31056(13) 0.0485(7) Uani 1 1 d . . . . .
H35 H 0.176015 0.286569 0.336025 0.058 Uiso 1 1 calc R . . . .
C36 C 0.25569(15) 0.33353(10) 0.32322(12) 0.0414(6) Uani 1 1 d . . . . .
H36 H 0.291789 0.321742 0.357494 0.050 Uiso 1 1 calc R . . . .
C37 C 0.27259(13) 0.37259(9) 0.28540(10) 0.0311(5) Uani 1 1 d . . . . .
H37 H 0.320385 0.386715 0.295124 0.037 Uiso 1 1 calc R . . . .
C38 C 0.47379(11) 0.45347(7) 0.25257(9) 0.0198(4) Uani 1 1 d . . . . .
C39 C 0.48322(11) 0.48010(8) 0.30813(9) 0.0206(4) Uani 1 1 d . . . . .
H39 H 0.442280 0.493187 0.322634 0.025 Uiso 1 1 calc R . . . .
C40 C 0.55414(11) 0.48706(8) 0.34185(9) 0.0208(4) Uani 1 1 d . . . . .
H40 H 0.561870 0.504415 0.380649 0.025 Uiso 1 1 calc R . . . .
C41 C 0.61477(11) 0.46890(7) 0.31971(9) 0.0187(4) Uani 1 1 d . . . . .
C42 C 0.60265(11) 0.44281(7) 0.26295(9) 0.0203(4) Uani 1 1 d . . . . .
H42 H 0.643337 0.430379 0.247511 0.024 Uiso 1 1 calc R . . . .
C43 C 0.53184(11) 0.43486(8) 0.22890(9) 0.0208(4) Uani 1 1 d . . . . .
H43 H 0.523518 0.417106 0.190369 0.025 Uiso 1 1 calc R . . . .
C44 C 0.69007(11) 0.47651(8) 0.35892(9) 0.0193(4) Uani 1 1 d . . . . .
C45 C 0.78685(12) 0.46741(8) 0.43431(10) 0.0251(4) Uani 1 1 d . . . . .
H45 H 0.820704 0.454629 0.469457 0.030 Uiso 1 1 calc R . . . .
C46 C 0.79440(12) 0.51017(8) 0.40410(10) 0.0262(4) Uani 1 1 d . . . . .
H46 H 0.834840 0.532380 0.414005 0.031 Uiso 1 1 calc R . . . .
C47 C 0.75398(11) 0.36445(8) 0.47904(9) 0.0223(4) Uani 1 1 d . . . . .
C48 C 0.73877(12) 0.34364(8) 0.53345(10) 0.0252(4) Uani 1 1 d . . . . .
C49 C 0.79081(14) 0.32046(9) 0.57935(10) 0.0301(5) Uani 1 1 d . . . . .
C50 C 0.86186(14) 0.31579(9) 0.57170(11) 0.0339(5) Uani 1 1 d . . . . .
C51 C 0.87963(13) 0.33307(9) 0.51708(11) 0.0312(5) Uani 1 1 d . . . . .
C52 C 0.82609(12) 0.35638(8) 0.47255(10) 0.0255(4) Uani 1 1 d . . . . .
C53 C 0.69076(11) 0.35267(8) 0.36218(9) 0.0210(4) Uani 1 1 d . . . . .
C54 C 0.65900(12) 0.30612(8) 0.36447(9) 0.0230(4) Uani 1 1 d . . . . .
C55 C 0.65294(12) 0.27019(8) 0.31820(10) 0.0261(4) Uani 1 1 d . . . . .
C56 C 0.68113(13) 0.27998(9) 0.26560(10) 0.0292(5) Uani 1 1 d . . . . .
C57 C 0.71571(13) 0.32475(9) 0.26170(9) 0.0271(5) Uani 1 1 d . . . . .
C58 C 0.72185(11) 0.35911(8) 0.30984(9) 0.0229(4) Uani 1 1 d . . . . .
C59 C 0.61419(11) 0.40134(7) 0.44058(9) 0.0203(4) Uani 1 1 d . . . . .
C60 C 0.61298(12) 0.42977(8) 0.49395(9) 0.0225(4) Uani 1 1 d . . . . .
C61 C 0.54992(13) 0.44196(8) 0.51461(9) 0.0254(4) Uani 1 1 d . . . . .
C62 C 0.48273(12) 0.42736(9) 0.48030(10) 0.0269(4) Uani 1 1 d . . . . .
C63 C 0.48046(12) 0.39998(8) 0.42627(10) 0.0249(4) Uani 1 1 d . . . . .
C64 C 0.54497(11) 0.38771(8) 0.40794(9) 0.0214(4) Uani 1 1 d . . . . .
C65 C 0.65262(11) 0.59211(8) 0.29753(9) 0.0227(4) Uani 1 1 d . . . . .
C66 C 0.61339(11) 0.59825(8) 0.34493(9) 0.0220(4) Uani 1 1 d . . . . .
C67 C 0.55406(11) 0.62970(8) 0.34108(10) 0.0236(4) Uani 1 1 d . . . . .
C68 C 0.53176(12) 0.65853(8) 0.28842(10) 0.0275(4) Uani 1 1 d . . . . .
C69 C 0.57069(13) 0.65578(8) 0.24099(10) 0.0284(5) Uani 1 1 d . . . . .
C70 C 0.62963(13) 0.62406(8) 0.24684(10) 0.0260(4) Uani 1 1 d . . . . .
C71 C 0.79289(12) 0.60010(9) 0.31980(11) 0.0286(5) Uani 1 1 d . . . . .
C72 C 0.80367(12) 0.62692(9) 0.37561(12) 0.0323(5) Uani 1 1 d . . . . .
C73 C 0.85037(14) 0.66716(11) 0.38987(14) 0.0432(6) Uani 1 1 d . . . . .
C74 C 0.88851(16) 0.68370(12) 0.34622(17) 0.0535(8) Uani 1 1 d . . . . .
C75 C 0.87955(16) 0.65952(12) 0.28996(16) 0.0509(8) Uani 1 1 d . . . . .
C76 C 0.83335(14) 0.61874(10) 0.27747(13) 0.0377(6) Uani 1 1 d . . . . .
C77 C 0.79879(13) 0.49822(9) 0.24191(11) 0.0316(5) Uani 1 1 d . . . . .
C78 C 0.80930(15) 0.46404(10) 0.19714(12) 0.0357(5) Uani 1 1 d . . . . .
C79 C 0.75284(16) 0.45461(9) 0.14711(11) 0.0365(6) Uani 1 1 d . . . . .
C80 C 0.68734(14) 0.47991(9) 0.14204(10) 0.0328(5) Uani 1 1 d . . . . .
C81 C 0.67908(13) 0.51384(8) 0.18813(10) 0.0272(4) Uani 1 1 d . . . . .
C82 C 0.73336(12) 0.52428(8) 0.24031(10) 0.0265(4) Uani 1 1 d . . . . .
B1 B 0.72656(13) 0.55799(9) 0.30259(11) 0.0239(5) Uani 1 1 d . . . . .
B2 B 0.69390(12) 0.39096(9) 0.42138(10) 0.0195(4) Uani 1 1 d . . . . .
C83 C 0.41131(14) 0.25586(10) 0.45395(12) 0.0358(5) Uani 1 1 d . . . . .
C84 C 0.35463(15) 0.22368(9) 0.42822(12) 0.0372(5) Uani 1 1 d . . . . .
H84 H 0.364497 0.196039 0.404059 0.045 Uiso 1 1 calc R . . . .
C85 C 0.28436(15) 0.23133(12) 0.43729(14) 0.0470(7) Uani 1 1 d . . . . .
H85 H 0.246159 0.209024 0.419435 0.056 Uiso 1 1 calc R . . . .
C86 C 0.26945(18) 0.27109(16) 0.47202(15) 0.0603(10) Uani 1 1 d . . . . .
H86 H 0.221031 0.276172 0.478513 0.072 Uiso 1 1 calc R . . . .
C87 C 0.3242(2) 0.30338(13) 0.49728(14) 0.0585(9) Uani 1 1 d . . . . .
H87 H 0.313539 0.331083 0.520974 0.070 Uiso 1 1 calc R . . . .
C88 C 0.39469(18) 0.29607(10) 0.48866(12) 0.0432(6) Uani 1 1 d . . . . .
H88 H 0.432345 0.318734 0.506607 0.052 Uiso 1 1 calc R . . . .
C89 C 0.48754(17) 0.24778(17) 0.44422(17) 0.0675(11) Uani 1 1 d . . . . .
H89A H 0.489651 0.255809 0.400732 0.101 Uiso 1 1 calc GR . . . .
H89B H 0.501424 0.212918 0.452781 0.101 Uiso 1 1 calc GR . . . .
H89C H 0.521590 0.269297 0.472743 0.101 Uiso 1 1 calc GR . . . .
C90 C 0.7480(2) 0.20910(10) 0.46460(13) 0.0542(9) Uani 1 1 d . . . . .
H90 H 0.700621 0.213791 0.438904 0.065 Uiso 1 1 calc R . . . .
C91 C 0.8090(3) 0.21472(11) 0.43879(15) 0.0631(10) Uani 1 1 d . . . . .
H91 H 0.803506 0.223465 0.395817 0.076 Uiso 1 1 calc R . . . .
C92 C 0.8776(2) 0.20773(11) 0.47489(17) 0.0592(9) Uani 1 1 d . . . . .
H92 H 0.919778 0.212052 0.457176 0.071 Uiso 1 1 calc R . . . .
C93 C 0.88549(19) 0.19434(11) 0.53735(16) 0.0524(7) Uani 1 1 d . . . . .
H93 H 0.933044 0.188790 0.562293 0.063 Uiso 1 1 calc R . . . .
C94 C 0.82375(16) 0.18904(11) 0.56346(13) 0.0437(6) Uani 1 1 d . . . . .
H94 H 0.829479 0.180064 0.606385 0.052 Uiso 1 1 calc R . . . .
C95 C 0.75394(17) 0.19667(10) 0.52768(12) 0.0427(6) Uani 1 1 d . . . . .
C96 C 0.68706(18) 0.19350(14) 0.55624(16) 0.0601(9) Uani 1 1 d . . . . .
H96A H 0.685303 0.160763 0.575661 0.090 Uiso 1 1 calc GR . . . .
H96B H 0.642854 0.198219 0.523472 0.090 Uiso 1 1 calc GR . . . .
H96C H 0.689418 0.219435 0.588199 0.090 Uiso 1 1 calc GR . . . .
C112 C 0.6159(3) 0.77871(13) 0.37673(12) 0.0997(16) Uani 1 1 d D U . . .
H112 H 0.619308 0.776644 0.420786 0.120 Uiso 1 1 calc R . . . .
C107 C 0.6755(2) 0.76547(13) 0.3509(2) 0.149(2) Uani 1 1 d DG U . . .
H107 H 0.719751 0.754355 0.377302 0.179 Uiso 1 1 calc R . . . .
C108 C 0.6705(2) 0.76848(14) 0.2864(2) 0.147(2) Uani 1 1 d DG U . . .
H108 H 0.711251 0.759435 0.268784 0.176 Uiso 1 1 calc R . . . .
C109 C 0.6058(3) 0.78474(15) 0.24781(13) 0.150(3) Uani 1 1 d DG U . . .
H109 H 0.602308 0.786804 0.203750 0.180 Uiso 1 1 calc R . . . .
C110 C 0.5461(2) 0.79798(13) 0.27364(15) 0.131(2) Uani 1 1 d DG U . . .
H110 H 0.501864 0.809094 0.247232 0.158 Uiso 1 1 calc R . . . .
C111 C 0.5511(2) 0.79497(11) 0.33810(17) 0.1180(19) Uani 1 1 d DG U . . .
C113 C 0.4849(3) 0.80935(18) 0.3692(3) 0.1099(17) Uani 1 1 d . U . . .
H11D H 0.467836 0.779750 0.388277 0.165 Uiso 1 1 calc GR . . . .
H11E H 0.444684 0.822656 0.337112 0.165 Uiso 1 1 calc GR . . . .
H11F H 0.500748 0.834594 0.401596 0.165 Uiso 1 1 calc GR . . . .
C114 C 1.08155(15) 0.71330(11) 0.22338(12) 0.0401(6) Uani 1 1 d . . . . .
H114 H 1.093699 0.686436 0.251955 0.048 Uiso 1 1 calc R . . . .
C115 C 1.11996(15) 0.75703(11) 0.23441(13) 0.0423(6) Uani 1 1 d . . . . .
H115 H 1.158128 0.760567 0.270529 0.051 Uiso 1 1 calc R . . . .
C116 C 1.10262(16) 0.79593(12) 0.19247(15) 0.0508(7) Uani 1 1 d . . . . .
H116 H 1.129017 0.826344 0.199548 0.061 Uiso 1 1 calc R . . . .
C117 C 1.04688(17) 0.79046(14) 0.14030(15) 0.0570(9) Uani 1 1 d . . . . .
H117 H 1.035714 0.817192 0.111382 0.068 Uiso 1 1 calc R . . . .
C118 C 1.00668(15) 0.74654(14) 0.12919(13) 0.0494(7) Uani 1 1 d . . . . .
C119 C 1.02543(15) 0.70770(11) 0.17132(12) 0.0419(6) Uani 1 1 d . . . . .
H119 H 0.999567 0.677080 0.164380 0.050 Uiso 1 1 calc R . . . .
C120 C 0.94370(19) 0.74165(19) 0.07337(16) 0.0751(12) Uani 1 1 d . . . . .
H12D H 0.962520 0.743650 0.034587 0.113 Uiso 1 1 calc GR . . . .
H12E H 0.908418 0.768593 0.074132 0.113 Uiso 1 1 calc GR . . . .
H12F H 0.919301 0.709542 0.075171 0.113 Uiso 1 1 calc GR . . . .
C100 C 0.86730(19) 0.54473(13) 0.66134(15) 0.0427(12) Uani 0.591(5) 1 d . U P A
1
H100 H 0.840488 0.525800 0.685860 0.051 Uiso 0.591(5) 1 calc R . P A 1
C101 C 0.9425(2) 0.55156(15) 0.68184(15) 0.0531(14) Uani 0.591(5) 1 d G U P A 1
H101 H 0.967034 0.537287 0.720369 0.064 Uiso 0.591(5) 1 calc R . P A 1
C102 C 0.98169(15) 0.57926(16) 0.64597(18) 0.0630(15) Uani 0.591(5) 1 d G U P A
1
H102 H 1.033066 0.583921 0.659981 0.076 Uiso 0.591(5) 1 calc R . P A 1
C103 C 0.94574(19) 0.60013(15) 0.58960(17) 0.0603(15) Uani 0.591(5) 1 d G U P A
1
H103 H 0.972552 0.619067 0.565083 0.072 Uiso 0.591(5) 1 calc R . P A 1
C104 C 0.87057(19) 0.59331(13) 0.56910(13) 0.0512(13) Uani 0.591(5) 1 d G U P A
1
H104 H 0.846006 0.607580 0.530573 0.061 Uiso 0.591(5) 1 calc R . P A 1
C105 C 0.83135(14) 0.56561(13) 0.60497(16) 0.0422(11) Uani 0.591(5) 1 d G U P A
1
C106 C 0.7506(3) 0.5577(2) 0.5797(3) 0.0522(16) Uani 0.591(5) 1 d . U P A 1
H10A H 0.743877 0.535970 0.542853 0.078 Uiso 0.591(5) 1 calc GR . P A 1
H10B H 0.726895 0.589808 0.567783 0.078 Uiso 0.591(5) 1 calc GR . P A 1
H10C H 0.728438 0.542169 0.612075 0.078 Uiso 0.591(5) 1 calc GR . P A 1
C1A C 0.9615(7) 0.5592(4) 0.7077(5) 0.082(4) Uani 0.409(5) 1 d . U P A 2
H1AA H 0.947568 0.544409 0.744671 0.123 Uiso 0.409(5) 1 calc GR . P A 2
H1AB H 0.985680 0.591212 0.719039 0.123 Uiso 0.409(5) 1 calc GR . P A 2
H1AC H 0.995333 0.536797 0.692093 0.123 Uiso 0.409(5) 1 calc GR . P A 2
C1F C 0.7712(3) 0.5431(2) 0.6040(3) 0.054(2) Uani 0.409(5) 1 d . U P A 2
H1F H 0.729146 0.522597 0.601536 0.065 Uiso 0.409(5) 1 calc R . P A 2
C121 C 0.8315(4) 0.5370(2) 0.6530(2) 0.052(2) Uani 0.409(5) 1 d G U P A 2
H121 H 0.830597 0.512370 0.684093 0.062 Uiso 0.409(5) 1 calc R . P A 2
C1B C 0.8930(3) 0.5671(2) 0.6566(3) 0.062(2) Uani 0.409(5) 1 d G U P A 2
C1C C 0.8943(3) 0.6032(3) 0.6112(3) 0.084(3) Uani 0.409(5) 1 d G U P A 2
H1C H 0.936366 0.623678 0.613636 0.101 Uiso 0.409(5) 1 calc R . P A 2
C1D C 0.8340(4) 0.6092(2) 0.5621(3) 0.087(3) Uani 0.409(5) 1 d G U P A 2
H1D H 0.834916 0.633905 0.531080 0.105 Uiso 0.409(5) 1 calc R . P A 2
C1E C 0.7725(3) 0.5792(2) 0.5585(3) 0.062(2) Uani 0.409(5) 1 d G U P A 2
H1E H 0.731306 0.583365 0.525029 0.075 Uiso 0.409(5) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O2 2.2781(14) . ?
Pd1 N3 2.0865(18) . ?
Pd1 C1 2.018(2) . ?
Pd1 C28 1.965(2) . ?
F1 C60 1.350(2) . ?
F2 C61 1.350(2) . ?
F3 C62 1.338(2) . ?
F4 C63 1.344(2) . ?
F5 C64 1.353(2) . ?
F6 C48 1.350(3) . ?
F7 C49 1.344(3) . ?
F8 C50 1.337(2) . ?
F9 C51 1.341(3) . ?
F10 C52 1.355(2) . ?
F11 C54 1.353(2) . ?
F12 C55 1.341(3) . ?
F13 C56 1.343(2) . ?
F14 C57 1.348(2) . ?
F15 C58 1.355(2) . ?
F16 C66 1.354(2) . ?
F17 C67 1.346(2) . ?
F18 C68 1.338(3) . ?
F19 C69 1.344(2) . ?
F20 C70 1.358(2) . ?
F21 C72 1.350(3) . ?
F22 C73 1.345(3) . ?
F23 C74 1.346(3) . ?
F24 C75 1.347(3) . ?
F25 C76 1.350(3) . ?
F26 C77 1.349(3) . ?
F27 C78 1.341(3) . ?
F28 C79 1.344(3) . ?
F29 C80 1.346(3) . ?
F30 C81 1.352(3) . ?
O1 C28 1.199(3) . ?
O2 N4 1.253(2) . ?
O3 N4 1.216(2) . ?
N1 C1 1.356(3) . ?
N1 C2 1.387(3) . ?
N1 C4 1.451(3) . ?
N2 C1 1.357(3) . ?
N2 C3 1.396(3) . ?
N2 C16 1.448(3) . ?
N3 C34 1.375(3) . ?
N3 C37 1.320(3) . ?
N4 C38 1.469(3) . ?
N5 C44 1.356(3) . ?
N5 C45 1.381(3) . ?
N5 B2 1.609(3) . ?
N6 C44 1.352(3) . ?
N6 C46 1.378(3) . ?
N6 B1 1.607(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.410(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.400(3) . ?
C5 C13 1.518(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.400(3) . ?
C9 C10 1.520(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.533(4) . ?
C10 C12 1.542(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.528(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 C17 1.400(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.396(3) . ?
C17 C25 1.529(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(3) . ?
C21 C22 1.521(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.539(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 1.0000 . ?
C25 C26 1.526(3) . ?
C25 C27 1.528(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.504(3) . ?
C29 C30 1.376(3) . ?
C29 C34 1.406(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(4) . ?
C33 C34 1.410(3) . ?
C33 C35 1.417(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.357(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.410(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 C43 1.382(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(3) . ?
C41 C42 1.399(3) . ?
C41 C44 1.497(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(3) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.346(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 C52 1.395(3) . ?
C47 B2 1.660(3) . ?
C48 C49 1.388(3) . ?
C49 C50 1.372(4) . ?
C50 C51 1.379(4) . ?
C51 C52 1.389(3) . ?
C53 C54 1.389(3) . ?
C53 C58 1.391(3) . ?
C53 B2 1.642(3) . ?
C54 C55 1.384(3) . ?
C55 C56 1.380(3) . ?
C56 C57 1.376(3) . ?
C57 C58 1.385(3) . ?
C59 C60 1.395(3) . ?
C59 C64 1.386(3) . ?
C59 B2 1.645(3) . ?
C60 C61 1.380(3) . ?
C61 C62 1.375(3) . ?
C62 C63 1.381(3) . ?
C63 C64 1.380(3) . ?
C65 C66 1.391(3) . ?
C65 C70 1.395(3) . ?
C65 B1 1.638(3) . ?
C66 C67 1.379(3) . ?
C67 C68 1.376(3) . ?
C68 C69 1.380(3) . ?
C69 C70 1.374(3) . ?
C71 C72 1.392(3) . ?
C71 C76 1.397(3) . ?
C71 B1 1.660(3) . ?
C72 C73 1.383(3) . ?
C73 C74 1.372(4) . ?
C74 C75 1.367(5) . ?
C75 C76 1.385(4) . ?
C77 C78 1.383(3) . ?
C77 C82 1.399(3) . ?
C78 C79 1.373(4) . ?
C79 C80 1.380(4) . ?
C80 C81 1.388(3) . ?
C81 C82 1.385(3) . ?
C82 B1 1.658(3) . ?
C83 C84 1.390(4) . ?
C83 C88 1.390(4) . ?
C83 C89 1.492(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.377(4) . ?
C85 H85 0.9500 . ?
C85 C86 1.371(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.365(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(5) . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90 0.9500 . ?
C90 C91 1.375(5) . ?
C90 C95 1.396(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.367(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.385(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.390(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.386(4) . ?
C95 C96 1.504(5) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C112 H112 0.9500 . ?
C112 C107 1.3900 . ?
C112 C111 1.3900 . ?
C107 H107 0.9500 . ?
C107 C108 1.3900 . ?
C108 H108 0.9500 . ?
C108 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C110 1.3900 . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 C113 1.572(7) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H114 0.9500 . ?
C114 C115 1.371(4) . ?
C114 C119 1.383(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.383(4) . ?
C116 H116 0.9500 . ?
C116 C117 1.380(4) . ?
C117 H117 0.9500 . ?
C117 C118 1.392(5) . ?
C118 C119 1.387(4) . ?
C118 C120 1.511(4) . ?
C119 H119 0.9500 . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C100 H100 0.9500 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C101 H101 0.9500 . ?
C101 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C104 1.3900 . ?
C104 H104 0.9500 . ?
C104 C105 1.3900 . ?
C105 C106 1.505(6) . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C1B 1.524(11) . ?
C1F H1F 0.9500 . ?
C1F C121 1.3900 . ?
C1F C1E 1.3900 . ?
C121 H121 0.9500 . ?
C121 C1B 1.3900 . ?
C1B C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.3900 . ?
C1E H1E 0.9500 . ?

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
N3 Pd1 O2 90.74(6) . . ?
C1 Pd1 O2 97.36(7) . . ?
C1 Pd1 N3 170.95(8) . . ?
C28 Pd1 O2 174.50(7) . . ?
C28 Pd1 N3 83.94(8) . . ?
C28 Pd1 C1 88.05(8) . . ?
N4 O2 Pd1 116.32(12) . . ?
C1 N1 C2 110.91(17) . . ?
C1 N1 C4 124.69(17) . . ?
C2 N1 C4 124.19(17) . . ?
C1 N2 C3 110.50(17) . . ?
C1 N2 C16 124.70(17) . . ?
C3 N2 C16 123.34(17) . . ?
C34 N3 Pd1 111.45(14) . . ?
C37 N3 Pd1 130.39(16) . . ?
C37 N3 C34 117.89(19) . . ?
O2 N4 C38 117.26(16) . . ?
O3 N4 O2 123.36(17) . . ?
O3 N4 C38 119.37(17) . . ?
C44 N5 C45 106.08(17) . . ?
C44 N5 B2 127.91(16) . . ?
C45 N5 B2 125.78(17) . . ?
C44 N6 C46 106.23(17) . . ?
C44 N6 B1 128.42(17) . . ?
C46 N6 B1 124.47(17) . . ?
N1 C1 Pd1 126.42(15) . . ?
N1 C1 N2 104.72(17) . . ?
N2 C1 Pd1 128.29(15) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 106.98(18) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.6 . . ?
C2 C3 N2 106.88(18) . . ?
C2 C3 H3 126.6 . . ?
C5 C4 N1 117.45(19) . . ?
C9 C4 N1 119.10(19) . . ?
C9 C4 C5 123.4(2) . . ?
C4 C5 C13 122.3(2) . . ?
C6 C5 C4 116.5(2) . . ?
C6 C5 C13 121.0(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 117.0(2) . . ?
C4 C9 C10 123.5(2) . . ?
C8 C9 C10 119.4(2) . . ?
C9 C10 H10 108.1 . . ?
C9 C10 C11 113.0(2) . . ?
C9 C10 C12 109.3(2) . . ?
C11 C10 H10 108.1 . . ?
C11 C10 C12 110.1(2) . . ?
C12 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.6 . . ?
C5 C13 C14 114.2(2) . . ?
C5 C13 C15 109.30(19) . . ?
C14 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C15 C13 C14 110.2(2) . . ?
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 . . ?
C17 C16 N2 117.07(18) . . ?
C21 C16 N2 119.97(19) . . ?
C21 C16 C17 123.0(2) . . ?
C16 C17 C25 123.0(2) . . ?
C18 C17 C16 117.5(2) . . ?
C18 C17 C25 119.5(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C22 123.26(19) . . ?
C20 C21 C16 117.1(2) . . ?
C20 C21 C22 119.65(19) . . ?
C21 C22 H22 108.1 . . ?
C21 C22 C23 111.38(18) . . ?
C21 C22 C24 110.25(18) . . ?
C23 C22 H22 108.1 . . ?
C23 C22 C24 110.67(18) . . ?
C24 C22 H22 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25 107.7 . . ?
C26 C25 C17 112.61(19) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.1(2) . . ?
C27 C25 C17 110.89(19) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 Pd1 128.10(17) . . ?
O1 C28 C29 121.52(19) . . ?
C29 C28 Pd1 110.28(15) . . ?
C30 C29 C28 123.2(2) . . ?
C30 C29 C34 119.8(2) . . ?
C34 C29 C28 117.0(2) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C35 124.7(2) . . ?
C34 C33 C32 118.4(2) . . ?
C34 C33 C35 117.0(2) . . ?
N3 C34 C29 116.8(2) . . ?
N3 C34 C33 122.9(2) . . ?
C29 C34 C33 120.3(2) . . ?
C33 C35 H35 120.2 . . ?
C36 C35 C33 119.6(2) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
N3 C37 C36 122.8(2) . . ?
N3 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C39 C38 N4 118.55(18) . . ?
C43 C38 N4 118.47(17) . . ?
C43 C38 C39 122.98(18) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 C38 117.95(18) . . ?
C40 C39 H39 121.0 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.11(18) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 C44 118.73(17) . . ?
C42 C41 C40 118.92(18) . . ?
C42 C41 C44 122.31(17) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.79(18) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 118.22(18) . . ?
C38 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
N5 C44 C41 123.56(18) . . ?
N6 C44 N5 110.52(17) . . ?
N6 C44 C41 125.75(18) . . ?
N5 C45 H45 125.8 . . ?
C46 C45 N5 108.49(19) . . ?
C46 C45 H45 125.8 . . ?
N6 C46 H46 125.7 . . ?
C45 C46 N6 108.65(19) . . ?
C45 C46 H46 125.7 . . ?
C48 C47 C52 113.08(19) . . ?
C48 C47 B2 126.43(19) . . ?
C52 C47 B2 120.14(18) . . ?
F6 C48 C47 121.65(18) . . ?
F6 C48 C49 114.29(19) . . ?
C49 C48 C47 124.1(2) . . ?
F7 C49 C48 120.4(2) . . ?
F7 C49 C50 119.5(2) . . ?
C50 C49 C48 120.0(2) . . ?
F8 C50 C49 120.5(2) . . ?
F8 C50 C51 120.7(2) . . ?
C49 C50 C51 118.8(2) . . ?
F9 C51 C50 119.8(2) . . ?
F9 C51 C52 120.9(2) . . ?
C50 C51 C52 119.3(2) . . ?
F10 C52 C47 119.82(18) . . ?
F10 C52 C51 115.7(2) . . ?
C51 C52 C47 124.5(2) . . ?
C54 C53 C58 113.15(18) . . ?
C54 C53 B2 118.93(17) . . ?
C58 C53 B2 127.71(19) . . ?
F11 C54 C53 118.69(18) . . ?
F11 C54 C55 116.23(19) . . ?
C55 C54 C53 125.1(2) . . ?
F12 C55 C54 120.6(2) . . ?
F12 C55 C56 120.49(19) . . ?
C56 C55 C54 118.9(2) . . ?
F13 C56 C55 120.7(2) . . ?
F13 C56 C57 120.5(2) . . ?
C57 C56 C55 118.73(19) . . ?
F14 C57 C56 119.93(19) . . ?
F14 C57 C58 119.8(2) . . ?
C56 C57 C58 120.3(2) . . ?
F15 C58 C53 121.27(18) . . ?
F15 C58 C57 115.09(18) . . ?
C57 C58 C53 123.6(2) . . ?
C60 C59 B2 118.32(18) . . ?
C64 C59 C60 113.56(18) . . ?
C64 C59 B2 128.00(17) . . ?
F1 C60 C59 119.53(18) . . ?
F1 C60 C61 116.26(18) . . ?
C61 C60 C59 124.2(2) . . ?
F2 C61 C60 120.8(2) . . ?
F2 C61 C62 119.58(19) . . ?
C62 C61 C60 119.61(19) . . ?
F3 C62 C61 120.8(2) . . ?
F3 C62 C63 120.5(2) . . ?
C61 C62 C63 118.71(19) . . ?
F4 C63 C62 119.74(19) . . ?
F4 C63 C64 120.38(19) . . ?
C64 C63 C62 119.8(2) . . ?
F5 C64 C59 121.14(18) . . ?
F5 C64 C63 114.73(18) . . ?
C63 C64 C59 124.04(19) . . ?
C66 C65 C70 113.08(19) . . ?
C66 C65 B1 125.31(18) . . ?
C70 C65 B1 120.97(18) . . ?
F16 C66 C65 120.65(18) . . ?
F16 C66 C67 115.07(18) . . ?
C67 C66 C65 124.27(19) . . ?
F17 C67 C66 120.57(19) . . ?
F17 C67 C68 119.66(19) . . ?
C68 C67 C66 119.8(2) . . ?
F18 C68 C67 120.2(2) . . ?
F18 C68 C69 121.1(2) . . ?
C67 C68 C69 118.6(2) . . ?
F19 C69 C68 119.5(2) . . ?
F19 C69 C70 120.8(2) . . ?
C70 C69 C68 119.7(2) . . ?
F20 C70 C65 119.0(2) . . ?
F20 C70 C69 116.65(19) . . ?
C69 C70 C65 124.4(2) . . ?
C72 C71 C76 112.9(2) . . ?
C72 C71 B1 121.16(19) . . ?
C76 C71 B1 124.9(2) . . ?
F21 C72 C71 119.4(2) . . ?
F21 C72 C73 115.6(2) . . ?
C73 C72 C71 124.9(2) . . ?
F22 C73 C72 120.6(2) . . ?
F22 C73 C74 120.1(2) . . ?
C74 C73 C72 119.2(3) . . ?
F23 C74 C73 119.9(3) . . ?
F23 C74 C75 121.2(3) . . ?
C75 C74 C73 118.8(2) . . ?
F24 C75 C74 119.9(3) . . ?
F24 C75 C76 119.5(3) . . ?
C74 C75 C76 120.6(3) . . ?
F25 C76 C71 121.4(2) . . ?
F25 C76 C75 115.2(2) . . ?
C75 C76 C71 123.4(3) . . ?
F26 C77 C78 115.9(2) . . ?
F26 C77 C82 119.7(2) . . ?
C78 C77 C82 124.3(2) . . ?
F27 C78 C77 120.8(2) . . ?
F27 C78 C79 120.1(2) . . ?
C79 C78 C77 119.1(2) . . ?
F28 C79 C78 120.5(2) . . ?
F28 C79 C80 120.1(2) . . ?
C78 C79 C80 119.4(2) . . ?
F29 C80 C79 119.9(2) . . ?
F29 C80 C81 120.5(2) . . ?
C79 C80 C81 119.6(2) . . ?
F30 C81 C80 114.9(2) . . ?
F30 C81 C82 121.22(19) . . ?
C82 C81 C80 123.8(2) . . ?
C77 C82 B1 117.8(2) . . ?
C81 C82 C77 113.8(2) . . ?
C81 C82 B1 128.1(2) . . ?
N6 B1 C65 112.42(16) . . ?
N6 B1 C71 111.37(17) . . ?
N6 B1 C82 101.96(17) . . ?
C65 B1 C71 102.02(17) . . ?
C65 B1 C82 117.10(18) . . ?
C82 B1 C71 112.30(17) . . ?
N5 B2 C47 110.85(16) . . ?
N5 B2 C53 111.28(16) . . ?
N5 B2 C59 104.18(15) . . ?
C53 B2 C47 103.57(16) . . ?
C53 B2 C59 114.68(16) . . ?
C59 B2 C47 112.48(16) . . ?
C84 C83 C88 117.9(3) . . ?
C84 C83 C89 121.1(3) . . ?
C88 C83 C89 121.0(3) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 C83 120.9(3) . . ?
C85 C84 H84 119.6 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.1(3) . . ?
C86 C85 H85 119.9 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(3) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 119.8 . . ?
C86 C87 C88 120.5(3) . . ?
C88 C87 H87 119.8 . . ?
C83 C88 H88 119.7 . . ?
C87 C88 C83 120.7(3) . . ?
C87 C88 H88 119.7 . . ?
C83 C89 H89A 109.5 . . ?
C83 C89 H89B 109.5 . . ?
C83 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C91 C90 H90 119.2 . . ?
C91 C90 C95 121.6(3) . . ?
C95 C90 H90 119.2 . . ?
C90 C91 H91 120.0 . . ?
C92 C91 C90 120.1(3) . . ?
C92 C91 H91 120.0 . . ?
C91 C92 H92 120.1 . . ?
C91 C92 C93 119.9(3) . . ?
C93 C92 H92 120.1 . . ?
C92 C93 H93 120.0 . . ?
C92 C93 C94 119.9(3) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 119.6 . . ?
C95 C94 C93 120.8(3) . . ?
C95 C94 H94 119.6 . . ?
C90 C95 C96 121.0(3) . . ?
C94 C95 C90 117.7(3) . . ?
C94 C95 C96 121.2(3) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C107 C112 H112 120.0 . . ?
C107 C112 C111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C112 C107 H107 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 H107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C107 C108 C109 120.0 . . ?
C109 C108 H108 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 C108 120.0 . . ?
C110 C109 H109 120.0 . . ?
C109 C110 H110 120.0 . . ?
C109 C110 C111 120.0 . . ?
C111 C110 H110 120.0 . . ?
C112 C111 C113 118.4(3) . . ?
C110 C111 C112 120.0 . . ?
C110 C111 C113 121.6(3) . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C115 C114 H114 119.5 . . ?
C115 C114 C119 121.0(3) . . ?
C119 C114 H114 119.5 . . ?
C114 C115 H115 120.3 . . ?
C114 C115 C116 119.4(3) . . ?
C116 C115 H115 120.3 . . ?
C115 C116 H116 120.1 . . ?
C117 C116 C115 119.8(3) . . ?
C117 C116 H116 120.1 . . ?
C116 C117 H117 119.4 . . ?
C116 C117 C118 121.3(3) . . ?
C118 C117 H117 119.4 . . ?
C117 C118 C120 120.9(3) . . ?
C119 C118 C117 118.1(3) . . ?
C119 C118 C120 121.0(3) . . ?
C114 C119 C118 120.4(3) . . ?
C114 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
C118 C120 H12D 109.5 . . ?
C118 C120 H12E 109.5 . . ?
C118 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C101 C100 H100 120.0 . . ?
C101 C100 C105 120.0 . . ?
C105 C100 H100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 120.0 . . ?
C101 C102 C103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.0 . . ?
C105 C104 H104 120.0 . . ?
C100 C105 C106 121.9(4) . . ?
C104 C105 C100 120.0 . . ?
C104 C105 C106 118.1(4) . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B C1A H1AA 109.5 . . ?
C1B C1A H1AB 109.5 . . ?
C1B C1A H1AC 109.5 . . ?
C121 C1F H1F 120.0 . . ?
C121 C1F C1E 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C1F C121 H121 120.0 . . ?
C1B C121 C1F 120.0 . . ?
C1B C121 H121 120.0 . . ?
C121 C1B C1A 121.1(6) . . ?
C1C C1B C1A 118.9(6) . . ?
C1C C1B C121 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1B C1C C1D 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C1C C1D H1D 120.0 . . ?
C1C C1D C1E 120.0 . . ?
C1E C1D H1D 120.0 . . ?
C1F C1E H1E 120.0 . . ?
C1D C1E C1F 120.0 . . ?
C1D C1E H1E 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT250_mo_5886_0m_a_sq     
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.3 Note  
RESPONSE: There are several highly disordered toluene molecules present
in the unit cell, contributing to this issue. The molecule of interest
does not present this issue.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5517_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919831'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H52 Au B2 F33 N4'
_chemical_formula_weight         1998.91

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.283(12)
_cell_length_b                   18.375(14)
_cell_length_c                   19.561(15)
_cell_angle_alpha                63.006(14)
_cell_angle_beta                 67.128(14)
_cell_angle_gamma                89.768(15)
_cell_volume                     4410(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    1.784
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74712
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.485
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             21778
_reflns_number_gt                14924
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21778
_refine_ls_number_parameters     1152
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Au1 Au 0.42707(2) 0.65134(2) 0.56074(2) 0.03222(5) Uani 1 1 d . . . . .
F23 F 0.57904(15) 1.00686(12) 0.87495(13) 0.0337(5) Uani 1 1 d . . . . .
F4 F 0.77663(15) 0.72176(13) 0.70891(13) 0.0351(5) Uani 1 1 d . . . . .
F33 F 0.52261(15) 0.74424(13) 1.04644(13) 0.0385(5) Uani 1 1 d . . . . .
F13 F 1.03342(16) 0.60021(13) 0.88265(14) 0.0398(5) Uani 1 1 d . . . . .
F28 F 0.76150(15) 1.04339(12) 0.76242(13) 0.0349(5) Uani 1 1 d . . . . .
F29 F 0.48960(16) 0.92380(14) 0.79473(15) 0.0424(6) Uani 1 1 d . . . . .
F19 F 0.73259(15) 0.79053(12) 0.99005(13) 0.0341(5) Uani 1 1 d . . . . .
F9 F 0.76621(16) 0.55285(13) 0.83587(15) 0.0411(6) Uani 1 1 d . . . . .
F14 F 0.87243(16) 0.67697(13) 0.96320(13) 0.0368(5) Uani 1 1 d . . . . .
F18 F 1.08349(16) 0.82294(13) 0.66939(14) 0.0420(5) Uani 1 1 d . . . . .
F5 F 0.82280(17) 0.70875(14) 0.57144(14) 0.0438(6) Uani 1 1 d . . . . .
F8 F 1.07894(15) 0.66797(14) 0.70371(13) 0.0387(5) Uani 1 1 d . . . . .
F24 F 0.61548(17) 0.83242(13) 0.74471(14) 0.0400(5) Uani 1 1 d . . . . .
F6 F 1.0010(2) 0.68680(16) 0.49042(15) 0.0571(7) Uani 1 1 d . . . . .
F22 F 0.59917(18) 1.06879(14) 0.96652(15) 0.0495(6) Uani 1 1 d . . . . .
F20 F 0.74780(19) 0.85119(16) 1.08333(15) 0.0525(7) Uani 1 1 d . . . . .
F7 F 1.12948(18) 0.67028(16) 0.55670(15) 0.0536(7) Uani 1 1 d . . . . .
F27 F 0.83089(18) 1.13835(14) 0.59665(15) 0.0510(6) Uani 1 1 d . . . . .
F32 F 0.33426(18) 0.70683(15) 1.13288(16) 0.0555(7) Uani 1 1 d . . . . .
F30 F 0.30309(17) 0.88244(15) 0.88285(17) 0.0533(7) Uani 1 1 d . . . . .
F12 F 1.03164(19) 0.44068(15) 0.95131(15) 0.0522(7) Uani 1 1 d . . . . .
F15 F 0.9717(2) 0.77146(16) 0.98804(16) 0.0571(7) Uani 1 1 d . . . . .
F31 F 0.21951(16) 0.77519(16) 1.05353(18) 0.0583(7) Uani 1 1 d . . . . .
F21 F 0.6819(2) 0.99098(17) 1.07436(17) 0.0628(8) Uani 1 1 d . . . . .
F25 F 0.6863(2) 0.93157(17) 0.57694(15) 0.0591(7) Uani 1 1 d . . . . .
F26 F 0.7969(2) 1.08505(17) 0.50018(15) 0.0644(8) Uani 1 1 d . . . . .
F10 F 0.7609(2) 0.39170(15) 0.9136(2) 0.0730(9) Uani 1 1 d . . . . .
N3 N 0.7973(2) 0.71126(17) 0.84473(18) 0.0235(6) Uani 1 1 d . . . . .
F17 F 1.18404(17) 0.91165(16) 0.69731(18) 0.0613(7) Uani 1 1 d . . . . .
N4 N 0.6885(2) 0.78678(17) 0.86965(18) 0.0227(6) Uani 1 1 d . . . . .
F11 F 0.8920(2) 0.33122(15) 0.97442(18) 0.0698(8) Uani 1 1 d . . . . .
F1 F 1.1113(2) 1.10436(17) 0.50698(18) 0.0754(9) Uani 1 1 d . . . . .
N1 N 0.6014(2) 0.75977(18) 0.52528(19) 0.0288(7) Uani 1 1 d . . . . .
F16 F 1.1309(2) 0.88897(17) 0.8551(2) 0.0735(9) Uani 1 1 d . . . . .
N2 N 0.5179(2) 0.67775(18) 0.65952(19) 0.0285(7) Uani 1 1 d . . . . .
F3 F 1.0454(2) 1.15204(16) 0.58966(19) 0.0840(10) Uani 1 1 d . . . . .
C44 C 0.7817(2) 0.7894(2) 0.8248(2) 0.0216(7) Uani 1 1 d . . . . .
C82 C 0.6810(3) 0.9320(2) 0.7651(2) 0.0262(8) Uani 1 1 d . . . . .
C45 C 0.8573(2) 0.8663(2) 0.7634(2) 0.0223(7) Uani 1 1 d . . . . .
C52 C 0.9279(3) 0.6995(2) 0.7122(2) 0.0262(8) Uani 1 1 d . . . . .
C76 C 0.5202(3) 0.8337(2) 0.9134(2) 0.0261(8) Uani 1 1 d . . . . .
C57 C 0.8657(3) 0.7081(2) 0.6748(2) 0.0283(8) Uani 1 1 d . . . . .
C1 C 0.5225(3) 0.6985(2) 0.5827(2) 0.0288(8) Uani 1 1 d . . . . .
C71 C 0.6987(3) 0.8611(2) 0.9799(2) 0.0281(8) Uani 1 1 d . . . . .
C77 C 0.4710(3) 0.7790(2) 1.0014(3) 0.0312(9) Uani 1 1 d . . . . .
C3 C 0.6450(3) 0.7779(2) 0.5661(3) 0.0331(9) Uani 1 1 d . . . . .
H3 H 0.702049 0.819225 0.539749 0.040 Uiso 1 1 calc R U . . .
C70 C 0.6588(2) 0.8983(2) 0.9233(2) 0.0240(7) Uani 1 1 d . . . . .
C58 C 0.8928(3) 0.5858(2) 0.8629(2) 0.0274(8) Uani 1 1 d . . . . .
C2 C 0.5938(3) 0.7276(2) 0.6495(3) 0.0319(9) Uani 1 1 d . . . . .
H2 H 0.607136 0.726371 0.693508 0.038 Uiso 1 1 calc R U . . .
F2 F 1.1517(2) 1.0853(2) 0.6047(2) 0.1139(14) Uani 1 1 d . . . . .
C81 C 0.4566(3) 0.8662(2) 0.8783(3) 0.0304(9) Uani 1 1 d . . . . .
C64 C 0.9727(3) 0.7432(2) 0.8153(2) 0.0256(8) Uani 1 1 d . . . . .
C50 C 0.8988(3) 0.8921(2) 0.6773(2) 0.0280(8) Uani 1 1 d . . . . .
H50 H 0.877081 0.860872 0.657228 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9768(3) 0.6911(2) 0.5618(2) 0.0396(10) Uani 1 1 d . . . . .
C87 C 0.6684(3) 0.9086(2) 0.7109(2) 0.0325(9) Uani 1 1 d . . . . .
C63 C 0.8292(3) 0.5277(2) 0.8698(2) 0.0336(9) Uani 1 1 d . . . . .
C49 C 0.9712(3) 0.9624(2) 0.6207(2) 0.0341(9) Uani 1 1 d . . . . .
H49 H 1.000067 0.979177 0.561759 0.041 Uiso 1 1 calc R U . . .
C72 C 0.7071(3) 0.8908(3) 1.0302(2) 0.0371(10) Uani 1 1 d . . . . .
C75 C 0.6237(3) 0.9668(2) 0.9246(2) 0.0282(8) Uani 1 1 d . . . . .
C53 C 1.0149(3) 0.6846(2) 0.6697(2) 0.0309(9) Uani 1 1 d . . . . .
C43 C 0.7098(3) 0.6589(2) 0.9049(2) 0.0303(8) Uani 1 1 d . . . . .
H43 H 0.697907 0.599594 0.932053 0.036 Uiso 1 1 calc R U . . .
C16 C 0.6377(3) 0.7980(3) 0.4335(3) 0.0360(9) Uani 1 1 d . . . . .
C5 C 0.3601(3) 0.6357(3) 0.7783(3) 0.0377(10) Uani 1 1 d . . . . .
C83 C 0.7373(3) 1.0120(2) 0.7210(2) 0.0303(9) Uani 1 1 d . . . . .
C42 C 0.6438(3) 0.7039(2) 0.9194(2) 0.0307(8) Uani 1 1 d . . . . .
H42 H 0.576861 0.682314 0.957768 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8889(3) 0.9126(2) 0.7918(2) 0.0265(8) Uani 1 1 d . . . . .
H46 H 0.861108 0.895173 0.850852 0.032 Uiso 1 1 calc R U . . .
C54 C 1.0416(3) 0.6826(2) 0.5955(3) 0.0372(10) Uani 1 1 d . . . . .
C65 C 0.9501(3) 0.7346(2) 0.8945(2) 0.0300(8) Uani 1 1 d . . . . .
C59 C 0.9603(3) 0.5511(2) 0.8921(2) 0.0289(8) Uani 1 1 d . . . . .
C69 C 1.0538(3) 0.8043(2) 0.7506(2) 0.0310(9) Uani 1 1 d . . . . .
C28 C 0.3023(3) 0.5812(3) 0.5726(3) 0.0400(8) Uani 1 1 d . U . . .
C35 C 0.3455(3) 0.6329(3) 0.4979(3) 0.0403(8) Uani 1 1 d . U . . .
C73 C 0.6739(3) 0.9606(3) 1.0263(2) 0.0390(10) Uani 1 1 d . . . . .
C56 C 0.8888(3) 0.7025(2) 0.6024(2) 0.0337(9) Uani 1 1 d . . . . .
C48 C 1.0018(3) 1.0085(2) 0.6489(3) 0.0335(9) Uani 1 1 d . . . . .
C85 C 0.7599(3) 1.0364(3) 0.5854(3) 0.0436(11) Uani 1 1 d . . . . .
C84 C 0.7758(3) 1.0631(2) 0.6340(3) 0.0355(9) Uani 1 1 d . . . . .
C74 C 0.6317(3) 0.9994(2) 0.9726(3) 0.0357(9) Uani 1 1 d . . . . .
C60 C 0.9612(3) 0.4679(3) 0.9284(3) 0.0395(10) Uani 1 1 d . . . . .
C47 C 0.9601(3) 0.9837(2) 0.7350(2) 0.0294(8) Uani 1 1 d . . . . .
H47 H 0.980954 1.015876 0.754677 0.035 Uiso 1 1 calc R U . . .
C17 C 0.6106(3) 0.8709(3) 0.3900(3) 0.0415(10) Uani 1 1 d . . . . .
C67 C 1.0809(3) 0.8416(3) 0.8423(3) 0.0455(11) Uani 1 1 d . . . . .
C4 C 0.4436(3) 0.6128(2) 0.7395(2) 0.0312(9) Uani 1 1 d . . . . .
C66 C 1.0008(3) 0.7819(3) 0.9096(3) 0.0419(11) Uani 1 1 d . . . . .
C62 C 0.8260(3) 0.4433(3) 0.9085(3) 0.0457(11) Uani 1 1 d . . . . .
C86 C 0.7050(3) 0.9583(3) 0.6239(3) 0.0388(10) Uani 1 1 d . . . . .
C78 C 0.3727(3) 0.7583(2) 1.0480(3) 0.0366(9) Uani 1 1 d . . . . .
C80 C 0.3578(3) 0.8465(3) 0.9231(3) 0.0391(10) Uani 1 1 d . . . . .
B2 B 0.6382(3) 0.8634(2) 0.8661(3) 0.0248(9) Uani 1 1 d . . . . .
C79 C 0.3157(3) 0.7933(3) 1.0082(3) 0.0426(11) Uani 1 1 d . . . . .
B1 B 0.8990(3) 0.6874(3) 0.8079(3) 0.0266(9) Uani 1 1 d . . . . .
C6 C 0.2882(4) 0.5723(3) 0.8531(3) 0.0560(13) Uani 1 1 d . . . . .
H6 H 0.229060 0.584852 0.881423 0.067 Uiso 1 1 calc R U . . .
C36 C 0.3828(3) 0.6909(3) 0.4066(3) 0.0472(8) Uani 1 1 d . U . . .
C51 C 1.0782(3) 1.0860(3) 0.5874(3) 0.0493(11) Uani 1 1 d . . . . .
C29 C 0.2364(3) 0.5119(3) 0.6540(3) 0.0488(9) Uani 1 1 d . U . . .
C18 C 0.6492(4) 0.9062(3) 0.3025(3) 0.0570(13) Uani 1 1 d . . . . .
H18 H 0.631842 0.955828 0.270631 0.068 Uiso 1 1 calc R U . . .
C21 C 0.7004(3) 0.7596(3) 0.3943(3) 0.0467(11) Uani 1 1 d . . . . .
C34 C 0.1474(3) 0.4841(3) 0.6628(3) 0.0545(9) Uani 1 1 d . U . . .
H34 H 0.129484 0.511731 0.617350 0.065 Uiso 1 1 calc R U . . .
C68 C 1.1069(3) 0.8525(3) 0.7634(3) 0.0424(11) Uani 1 1 d . . . . .
C8 C 0.3843(5) 0.4718(3) 0.8478(3) 0.0623(15) Uani 1 1 d . . . . .
H8 H 0.391504 0.415522 0.872809 0.075 Uiso 1 1 calc R U . . .
C25 C 0.7275(4) 0.6793(3) 0.4443(3) 0.0584(13) Uani 1 1 d . . . . .
H25 H 0.708284 0.670662 0.502922 0.070 Uiso 1 1 calc R U . . .
C9 C 0.4600(4) 0.5320(3) 0.7715(3) 0.0467(11) Uani 1 1 d . . . . .
C61 C 0.8930(3) 0.4134(3) 0.9383(3) 0.0474(11) Uani 1 1 d . . . . .
C13 C 0.5537(4) 0.5116(3) 0.7275(4) 0.0679(15) Uani 1 1 d . . . . .
H13 H 0.590978 0.561361 0.669885 0.081 Uiso 1 1 calc R U . . .
C10 C 0.3452(3) 0.7235(3) 0.7422(3) 0.0479(11) Uani 1 1 d . . . . .
H10 H 0.408998 0.760263 0.694699 0.058 Uiso 1 1 calc R U . . .
C22 C 0.5403(3) 0.9098(3) 0.4349(3) 0.0479(11) Uani 1 1 d . . . . .
H22 H 0.533376 0.884152 0.494531 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3009(4) 0.4921(4) 0.8867(3) 0.0663(15) Uani 1 1 d . . . . .
H7 H 0.250562 0.449738 0.938127 0.080 Uiso 1 1 calc R U . . .
C33 C 0.0839(4) 0.4155(3) 0.7385(3) 0.0677(11) Uani 1 1 d . U . . .
H33 H 0.022650 0.395696 0.744452 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7121(4) 0.8708(4) 0.2612(3) 0.0656(15) Uani 1 1 d . . . . .
H19 H 0.738761 0.896656 0.200856 0.079 Uiso 1 1 calc R U . . .
C20 C 0.7369(4) 0.7986(4) 0.3057(3) 0.0604(14) Uani 1 1 d . . . . .
H20 H 0.779734 0.774367 0.275892 0.073 Uiso 1 1 calc R U . . .
C41 C 0.4787(4) 0.7096(4) 0.3535(3) 0.0677(11) Uani 1 1 d . U . . .
H41 H 0.523279 0.685532 0.375810 0.081 Uiso 1 1 calc R U . . .
C27 C 0.6729(4) 0.6056(3) 0.4523(4) 0.0802(18) Uani 1 1 d . . . . .
H27A H 0.602906 0.602690 0.479210 0.120 Uiso 1 1 calc R U . . .
H27B H 0.688603 0.554128 0.487388 0.120 Uiso 1 1 calc R U . . .
H27C H 0.691509 0.612091 0.395629 0.120 Uiso 1 1 calc R U . . .
C24 C 0.5755(4) 1.0036(3) 0.3923(4) 0.0780(17) Uani 1 1 d . . . . .
H24A H 0.639244 1.015142 0.390400 0.117 Uiso 1 1 calc R U . . .
H24B H 0.529166 1.025913 0.424940 0.117 Uiso 1 1 calc R U . . .
H24C H 0.580905 1.030224 0.334251 0.117 Uiso 1 1 calc R U . . .
C12 C 0.2727(4) 0.7342(3) 0.7046(3) 0.0650(15) Uani 1 1 d . . . . .
H12A H 0.296082 0.719424 0.659213 0.098 Uiso 1 1 calc R U . . .
H12B H 0.265484 0.792422 0.681078 0.098 Uiso 1 1 calc R U . . .
H12C H 0.209707 0.697574 0.749256 0.098 Uiso 1 1 calc R U . . .
C26 C 0.8359(4) 0.6836(4) 0.4046(4) 0.0697(16) Uani 1 1 d . . . . .
H26A H 0.855351 0.685764 0.349629 0.105 Uiso 1 1 calc R U . . .
H26B H 0.851562 0.633979 0.442549 0.105 Uiso 1 1 calc R U . . .
H26C H 0.870898 0.733820 0.396104 0.105 Uiso 1 1 calc R U . . .
C40 C 0.5124(4) 0.7641(4) 0.2661(3) 0.0755(12) Uani 1 1 d . U . . .
H40 H 0.579522 0.776510 0.229229 0.091 Uiso 1 1 calc R U . . .
C37 C 0.3204(4) 0.7265(4) 0.3738(3) 0.0804(14) Uani 1 1 d . U . . .
H37 H 0.253096 0.714504 0.409978 0.097 Uiso 1 1 calc R U . . .
C30 C 0.2581(4) 0.4729(3) 0.7209(3) 0.0766(13) Uani 1 1 d . U . . .
H30 H 0.318266 0.492628 0.716765 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1082(4) 0.3769(3) 0.8035(4) 0.0747(12) Uani 1 1 d . U . . .
H32 H 0.064319 0.329898 0.855112 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4421(4) 0.8912(3) 0.4389(4) 0.0741(16) Uani 1 1 d . . . . .
H23A H 0.447628 0.914046 0.380984 0.111 Uiso 1 1 calc R U . . .
H23B H 0.396885 0.916850 0.468118 0.111 Uiso 1 1 calc R U . . .
H23C H 0.417701 0.830620 0.470192 0.111 Uiso 1 1 calc R U . . .
C38 C 0.3565(5) 0.7816(4) 0.2856(4) 0.0961(17) Uani 1 1 d . U . . .
H38 H 0.313146 0.806956 0.262331 0.115 Uiso 1 1 calc R U . . .
C31 C 0.1936(5) 0.4045(4) 0.7953(4) 0.0881(14) Uani 1 1 d . U . . .
H31 H 0.210586 0.376922 0.841391 0.106 Uiso 1 1 calc R U . . .
C39 C 0.4507(5) 0.7986(4) 0.2346(4) 0.0806(14) Uani 1 1 d . U . . .
H39 H 0.473952 0.835589 0.175180 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3146(4) 0.7538(4) 0.8063(4) 0.0812(18) Uani 1 1 d . . . . .
H11A H 0.249786 0.721852 0.851577 0.122 Uiso 1 1 calc R U . . .
H11B H 0.313092 0.813181 0.778069 0.122 Uiso 1 1 calc R U . . .
H11C H 0.361037 0.745835 0.831048 0.122 Uiso 1 1 calc R U . . .
C15 C 0.5383(6) 0.4384(4) 0.7153(5) 0.127(3) Uani 1 1 d . . . . .
H15A H 0.498962 0.389371 0.770824 0.191 Uiso 1 1 calc R U . . .
H15B H 0.601248 0.426570 0.688341 0.191 Uiso 1 1 calc R U . . .
H15C H 0.504468 0.451532 0.678954 0.191 Uiso 1 1 calc R U . . .
C14 C 0.6143(6) 0.4952(5) 0.7764(5) 0.137(3) Uani 1 1 d . . . . .
H14A H 0.616139 0.539068 0.791451 0.206 Uiso 1 1 calc R U . . .
H14B H 0.680544 0.495067 0.740954 0.206 Uiso 1 1 calc R U . . .
H14C H 0.585565 0.440791 0.828416 0.206 Uiso 1 1 calc R U . . .


_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
Au1 C1 1.974(4) . ?
Au1 C28 2.181(4) . ?
Au1 C35 2.181(4) . ?
F23 C75 1.346(4) . ?
F4 C57 1.343(4) . ?
F33 C77 1.353(4) . ?
F13 C59 1.339(4) . ?
F28 C83 1.336(4) . ?
F29 C81 1.356(4) . ?
F19 C71 1.352(4) . ?
F9 C63 1.340(4) . ?
F14 C65 1.347(4) . ?
F18 C69 1.340(4) . ?
F5 C56 1.344(4) . ?
F8 C53 1.347(4) . ?
F24 C87 1.344(4) . ?
F6 C55 1.338(4) . ?
F22 C74 1.338(4) . ?
F20 C72 1.345(4) . ?
F7 C54 1.339(4) . ?
F27 C84 1.329(4) . ?
F32 C78 1.348(5) . ?
F30 C80 1.338(4) . ?
F12 C60 1.333(4) . ?
F15 C66 1.338(5) . ?
F31 C79 1.334(5) . ?
F21 C73 1.333(4) . ?
F25 C86 1.334(4) . ?
F26 C85 1.347(5) . ?
F10 C62 1.319(5) . ?
N3 C44 1.354(4) . ?
N3 C43 1.363(4) . ?
N3 B1 1.592(5) . ?
F17 C68 1.339(5) . ?
N4 C44 1.338(4) . ?
N4 C42 1.371(4) . ?
N4 B2 1.588(4) . ?
F11 C61 1.343(4) . ?
F1 C51 1.322(5) . ?
N1 C1 1.339(5) . ?
N1 C3 1.360(4) . ?
N1 C16 1.452(5) . ?
F16 C67 1.325(4) . ?
N2 C1 1.344(4) . ?
N2 C2 1.376(4) . ?
N2 C4 1.447(5) . ?
F3 C51 1.324(5) . ?
C44 C45 1.472(5) . ?
C82 C87 1.384(5) . ?
C82 C83 1.388(5) . ?
C82 B2 1.632(6) . ?
C45 C46 1.380(4) . ?
C45 C50 1.382(5) . ?
C52 C53 1.370(5) . ?
C52 C57 1.378(5) . ?
C52 B1 1.653(5) . ?
C76 C81 1.384(5) . ?
C76 C77 1.403(5) . ?
C76 B2 1.631(5) . ?
C57 C56 1.373(5) . ?
C71 C72 1.368(5) . ?
C71 C70 1.379(5) . ?
C77 C78 1.363(5) . ?
C3 C2 1.331(5) . ?
C3 H3 0.9500 . ?
C70 C75 1.374(5) . ?
C70 B2 1.639(5) . ?
C58 C63 1.369(5) . ?
C58 C59 1.387(5) . ?
C58 B1 1.659(5) . ?
C2 H2 0.9500 . ?
F2 C51 1.291(5) . ?
C81 C80 1.366(5) . ?
C64 C69 1.379(5) . ?
C64 C65 1.380(5) . ?
C64 B1 1.615(5) . ?
C50 C49 1.371(5) . ?
C50 H50 0.9500 . ?
C55 C56 1.342(5) . ?
C55 C54 1.362(5) . ?
C87 C86 1.378(5) . ?
C63 C62 1.375(5) . ?
C49 C48 1.367(5) . ?
C49 H49 0.9500 . ?
C72 C73 1.358(5) . ?
C75 C74 1.362(5) . ?
C53 C54 1.364(5) . ?
C43 C42 1.330(5) . ?
C43 H43 0.9500 . ?
C16 C21 1.385(5) . ?
C16 C17 1.387(6) . ?
C5 C4 1.384(5) . ?
C5 C6 1.385(6) . ?
C5 C10 1.498(6) . ?
C83 C84 1.379(5) . ?
C42 H42 0.9500 . ?
C46 C47 1.371(5) . ?
C46 H46 0.9500 . ?
C65 C66 1.365(5) . ?
C59 C60 1.364(5) . ?
C69 C68 1.365(5) . ?
C28 C35 1.211(5) . ?
C28 C29 1.447(6) . ?
C35 C36 1.462(6) . ?
C73 C74 1.368(5) . ?
C48 C47 1.386(5) . ?
C48 C51 1.485(6) . ?
C85 C84 1.346(5) . ?
C85 C86 1.366(6) . ?
C60 C61 1.343(6) . ?
C47 H47 0.9500 . ?
C17 C18 1.381(6) . ?
C17 C22 1.506(6) . ?
C67 C68 1.351(6) . ?
C67 C66 1.373(6) . ?
C4 C9 1.390(5) . ?
C62 C61 1.363(6) . ?
C78 C79 1.359(6) . ?
C80 C79 1.355(6) . ?
C6 C7 1.363(7) . ?
C6 H6 0.9500 . ?
C36 C37 1.355(6) . ?
C36 C41 1.357(7) . ?
C29 C30 1.349(6) . ?
C29 C34 1.372(6) . ?
C18 C19 1.367(7) . ?
C18 H18 0.9500 . ?
C21 C20 1.397(6) . ?
C21 C25 1.520(6) . ?
C34 C33 1.386(7) . ?
C34 H34 0.9500 . ?
C8 C7 1.358(7) . ?
C8 C9 1.399(7) . ?
C8 H8 0.9500 . ?
C25 C27 1.506(7) . ?
C25 C26 1.516(7) . ?
C25 H25 1.0000 . ?
C9 C13 1.506(7) . ?
C13 C15 1.502(7) . ?
C13 C14 1.513(7) . ?
C13 H13 1.0000 . ?
C10 C11 1.509(6) . ?
C10 C12 1.519(6) . ?
C10 H10 1.0000 . ?
C22 C23 1.505(6) . ?
C22 C24 1.520(6) . ?
C22 H22 1.0000 . ?
C7 H7 0.9500 . ?
C33 C32 1.342(7) . ?
C33 H33 0.9500 . ?
C19 C20 1.367(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C41 C40 1.399(7) . ?
C41 H41 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C40 C39 1.328(7) . ?
C40 H40 0.9500 . ?
C37 C38 1.409(7) . ?
C37 H37 0.9500 . ?
C30 C31 1.379(7) . ?
C30 H30 0.9500 . ?
C32 C31 1.325(7) . ?
C32 H32 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C38 C39 1.330(8) . ?
C38 H38 0.9500 . ?
C31 H31 0.9500 . ?
C39 H39 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
C1 Au1 C28 165.06(16) . . ?
C1 Au1 C35 162.34(16) . . ?
C28 Au1 C35 32.24(14) . . ?
C44 N3 C43 105.7(3) . . ?
C44 N3 B1 126.1(3) . . ?
C43 N3 B1 128.2(3) . . ?
C44 N4 C42 106.2(3) . . ?
C44 N4 B2 127.6(3) . . ?
C42 N4 B2 126.2(3) . . ?
C1 N1 C3 109.5(3) . . ?
C1 N1 C16 125.3(3) . . ?
C3 N1 C16 125.2(3) . . ?
C1 N2 C2 109.4(3) . . ?
C1 N2 C4 124.3(3) . . ?
C2 N2 C4 126.3(3) . . ?
N4 C44 N3 110.5(3) . . ?
N4 C44 C45 125.0(3) . . ?
N3 C44 C45 124.5(3) . . ?
C87 C82 C83 111.8(3) . . ?
C87 C82 B2 118.6(3) . . ?
C83 C82 B2 129.4(3) . . ?
C46 C45 C50 119.2(3) . . ?
C46 C45 C44 120.0(3) . . ?
C50 C45 C44 120.8(3) . . ?
C53 C52 C57 113.0(3) . . ?
C53 C52 B1 119.7(3) . . ?
C57 C52 B1 126.2(3) . . ?
C81 C76 C77 111.7(3) . . ?
C81 C76 B2 126.5(3) . . ?
C77 C76 B2 121.1(3) . . ?
F4 C57 C56 115.8(3) . . ?
F4 C57 C52 120.8(3) . . ?
C56 C57 C52 123.4(3) . . ?
N1 C1 N2 106.4(3) . . ?
N1 C1 Au1 127.4(3) . . ?
N2 C1 Au1 126.2(3) . . ?
F19 C71 C72 114.5(3) . . ?
F19 C71 C70 121.5(3) . . ?
C72 C71 C70 124.0(3) . . ?
F33 C77 C78 115.3(4) . . ?
F33 C77 C76 119.4(3) . . ?
C78 C77 C76 125.3(3) . . ?
C2 C3 N1 108.0(3) . . ?
C2 C3 H3 126.0 . . ?
N1 C3 H3 126.0 . . ?
C75 C70 C71 113.5(3) . . ?
C75 C70 B2 118.8(3) . . ?
C71 C70 B2 127.3(3) . . ?
C63 C58 C59 112.5(3) . . ?
C63 C58 B1 121.7(3) . . ?
C59 C58 B1 124.8(3) . . ?
C3 C2 N2 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
F29 C81 C80 114.4(3) . . ?
F29 C81 C76 121.1(3) . . ?
C80 C81 C76 124.5(4) . . ?
C69 C64 C65 113.9(3) . . ?
C69 C64 B1 128.1(3) . . ?
C65 C64 B1 117.8(3) . . ?
C49 C50 C45 120.5(3) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
F6 C55 C56 121.5(3) . . ?
F6 C55 C54 120.0(4) . . ?
C56 C55 C54 118.5(3) . . ?
F24 C87 C86 116.5(3) . . ?
F24 C87 C82 118.5(3) . . ?
C86 C87 C82 125.0(4) . . ?
F9 C63 C58 119.6(3) . . ?
F9 C63 C62 116.1(3) . . ?
C58 C63 C62 124.3(3) . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
F20 C72 C73 120.2(3) . . ?
F20 C72 C71 120.3(3) . . ?
C73 C72 C71 119.5(3) . . ?
F23 C75 C74 115.9(3) . . ?
F23 C75 C70 119.5(3) . . ?
C74 C75 C70 124.5(3) . . ?
F8 C53 C54 116.2(3) . . ?
F8 C53 C52 118.8(3) . . ?
C54 C53 C52 125.0(3) . . ?
C42 C43 N3 109.2(3) . . ?
C42 C43 H43 125.4 . . ?
N3 C43 H43 125.4 . . ?
C21 C16 C17 123.9(4) . . ?
C21 C16 N1 116.9(4) . . ?
C17 C16 N1 119.2(3) . . ?
C4 C5 C6 116.5(4) . . ?
C4 C5 C10 122.9(4) . . ?
C6 C5 C10 120.5(4) . . ?
F28 C83 C84 114.9(3) . . ?
F28 C83 C82 120.2(3) . . ?
C84 C83 C82 124.8(3) . . ?
C43 C42 N4 108.5(3) . . ?
C43 C42 H42 125.8 . . ?
N4 C42 H42 125.8 . . ?
C47 C46 C45 120.3(3) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
F7 C54 C55 119.6(3) . . ?
F7 C54 C53 121.1(3) . . ?
C55 C54 C53 119.3(4) . . ?
F14 C65 C66 115.5(4) . . ?
F14 C65 C64 119.9(3) . . ?
C66 C65 C64 124.6(4) . . ?
F13 C59 C60 115.2(3) . . ?
F13 C59 C58 120.2(3) . . ?
C60 C59 C58 124.6(4) . . ?
F18 C69 C68 115.2(4) . . ?
F18 C69 C64 121.5(3) . . ?
C68 C69 C64 123.3(4) . . ?
C35 C28 C29 165.4(4) . . ?
C35 C28 Au1 73.9(3) . . ?
C29 C28 Au1 120.6(3) . . ?
C28 C35 C36 170.1(4) . . ?
C28 C35 Au1 73.9(3) . . ?
C36 C35 Au1 115.8(3) . . ?
F21 C73 C72 120.5(3) . . ?
F21 C73 C74 120.2(3) . . ?
C72 C73 C74 119.2(3) . . ?
C55 C56 F5 119.5(3) . . ?
C55 C56 C57 120.7(3) . . ?
F5 C56 C57 119.8(3) . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 C51 120.2(4) . . ?
C47 C48 C51 119.9(4) . . ?
C84 C85 F26 121.2(4) . . ?
C84 C85 C86 118.8(4) . . ?
F26 C85 C86 120.0(4) . . ?
F27 C84 C85 119.1(4) . . ?
F27 C84 C83 120.9(3) . . ?
C85 C84 C83 120.0(4) . . ?
F22 C74 C75 120.1(3) . . ?
F22 C74 C73 120.7(3) . . ?
C75 C74 C73 119.2(3) . . ?
F12 C60 C61 119.6(4) . . ?
F12 C60 C59 120.3(4) . . ?
C61 C60 C59 120.0(4) . . ?
C46 C47 C48 120.0(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C18 C17 C16 117.0(4) . . ?
C18 C17 C22 120.5(4) . . ?
C16 C17 C22 122.5(4) . . ?
F16 C67 C68 120.8(4) . . ?
F16 C67 C66 119.7(4) . . ?
C68 C67 C66 119.6(4) . . ?
C5 C4 C9 124.4(4) . . ?
C5 C4 N2 117.2(3) . . ?
C9 C4 N2 118.3(4) . . ?
F15 C66 C65 120.6(4) . . ?
F15 C66 C67 120.9(4) . . ?
C65 C66 C67 118.4(4) . . ?
F10 C62 C61 120.1(4) . . ?
F10 C62 C63 120.2(4) . . ?
C61 C62 C63 119.7(4) . . ?
F25 C86 C85 119.6(4) . . ?
F25 C86 C87 120.9(4) . . ?
C85 C86 C87 119.5(4) . . ?
F32 C78 C79 121.3(4) . . ?
F32 C78 C77 119.6(4) . . ?
C79 C78 C77 119.0(4) . . ?
F30 C80 C79 120.2(4) . . ?
F30 C80 C81 119.5(4) . . ?
C79 C80 C81 120.2(4) . . ?
N4 B2 C76 111.0(3) . . ?
N4 B2 C82 105.2(3) . . ?
C76 B2 C82 113.6(3) . . ?
N4 B2 C70 111.1(3) . . ?
C76 B2 C70 102.2(3) . . ?
C82 B2 C70 113.9(3) . . ?
F31 C79 C80 121.2(4) . . ?
F31 C79 C78 119.6(4) . . ?
C80 C79 C78 119.2(4) . . ?
N3 B1 C64 103.7(3) . . ?
N3 B1 C52 111.9(3) . . ?
C64 B1 C52 116.6(3) . . ?
N3 B1 C58 111.2(3) . . ?
C64 B1 C58 112.7(3) . . ?
C52 B1 C58 101.0(3) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C37 C36 C41 119.1(5) . . ?
C37 C36 C35 119.5(4) . . ?
C41 C36 C35 121.5(4) . . ?
F2 C51 F1 107.9(4) . . ?
F2 C51 F3 104.2(4) . . ?
F1 C51 F3 105.1(4) . . ?
F2 C51 C48 113.0(4) . . ?
F1 C51 C48 114.6(4) . . ?
F3 C51 C48 111.2(4) . . ?
C30 C29 C34 118.5(5) . . ?
C30 C29 C28 123.7(4) . . ?
C34 C29 C28 117.8(4) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C21 C20 116.2(4) . . ?
C16 C21 C25 122.3(4) . . ?
C20 C21 C25 121.5(4) . . ?
C29 C34 C33 119.6(5) . . ?
C29 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
F17 C68 C67 119.7(4) . . ?
F17 C68 C69 120.1(4) . . ?
C67 C68 C69 120.3(4) . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C27 C25 C26 110.2(4) . . ?
C27 C25 C21 110.7(4) . . ?
C26 C25 C21 111.9(5) . . ?
C27 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C21 C25 H25 107.9 . . ?
C4 C9 C8 115.5(4) . . ?
C4 C9 C13 121.9(4) . . ?
C8 C9 C13 122.6(4) . . ?
F11 C61 C60 121.0(4) . . ?
F11 C61 C62 120.3(4) . . ?
C60 C61 C62 118.7(4) . . ?
C15 C13 C9 112.8(5) . . ?
C15 C13 C14 109.8(5) . . ?
C9 C13 C14 110.3(5) . . ?
C15 C13 H13 107.9 . . ?
C9 C13 H13 107.9 . . ?
C14 C13 H13 107.9 . . ?
C5 C10 C11 112.6(4) . . ?
C5 C10 C12 111.9(4) . . ?
C11 C10 C12 109.9(4) . . ?
C5 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C23 C22 C17 110.1(4) . . ?
C23 C22 C24 110.0(4) . . ?
C17 C22 C24 112.2(4) . . ?
C23 C22 H22 108.1 . . ?
C17 C22 H22 108.1 . . ?
C24 C22 H22 108.1 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C32 C33 C34 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C36 C41 C40 120.3(5) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C39 C40 C41 120.1(6) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C37 C38 119.3(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C39 C38 C37 120.6(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C32 C31 C30 120.9(6) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -1.641
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_mo_5504_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919830'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-03-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H45.68 Au N2, C45 H7 B2 F30 N2, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H56.69 Au B2 Cl4 F30 N4'
_chemical_formula_weight         2100.44
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_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                   13.708(2)
_cell_length_b                   18.136(3)
_cell_length_c                   18.494(3)
_cell_angle_alpha                113.739(3)
_cell_angle_beta                 97.758(3)
_cell_angle_gamma                99.532(3)
_cell_volume                     4045.9(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.307
_cell_measurement_theta_min      2.469
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0620 before and 0.0458 after correction. The Ratio of minimum to maximum transmission is 0.8590. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2079
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.073
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73125
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.045
_diffrn_reflns_theta_min         1.234
_diffrn_ambient_temperature      100.11
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16549
_reflns_number_total             19326
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.699
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         19326
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.039
_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)+(0.0738P)²+7.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C10, C15, C14, C13, C12, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C22, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C22 \\sim C27 \\sim C26 \\sim C25 \\sim C24 \\sim C23: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C13 \\sim C14 \\sim C15 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Others
 Sof(H88C)=Sof(H88D)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl2)=Sof(H88A)=Sof(H88B)=FVAR(1)
 Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
 Sof(F21A)=Sof(C27A)=Sof(C26A)=Sof(F22A)=Sof(F23A)=Sof(C25A)=Sof(C24A)=
 Sof(F24A)=Sof(C23A)=Sof(F25A)=Sof(C22A)=1-FVAR(3)
 Sof(F25)=Sof(F21)=Sof(F22)=Sof(F24)=Sof(F23)=Sof(C23)=Sof(C22)=Sof(C24)=
 Sof(C25)=Sof(C27)=Sof(C26)=FVAR(3)
 Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(4)
 Sof(H55)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(4)
 Sof(F20A)=Sof(C15A)=Sof(C10A)=Sof(C11A)=Sof(F16A)=Sof(C12A)=Sof(F17A)=
 Sof(C13A)=Sof(F18A)=Sof(F19A)=Sof(C14A)=1-FVAR(5)
 Sof(F16)=Sof(F17)=Sof(F20)=Sof(C10)=Sof(F19)=Sof(C11)=Sof(F18)=Sof(C15)=
 Sof(C12)=Sof(C13)=Sof(C14)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C67(H67), C70(H70), C58(H58), C55(H55)
5.b Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C88(H88C,H88D), C87(H87A,H87B)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C5(H5), C6(H6), C1(H1), C65(H65), C2(H2), C63(H63), C48(H48),
 C47(H47), C9(H9), C86(H86), C8(H8), C7(H7), C51(H51), C85(H85), C82(H82),
 C52(H52), C80(H80), C84(H84), C53(H53), C83(H83), C79(H79), C78(H78), C76(H76),
  C77(H77)
5.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C69(H69A,H69B,H69C), C59(H59A,H59B,
 H59C), C72(H72A,H72B,H72C), C56(H56A,H56B,H56C), C60(H60A,H60B,H60C), C57(H57A,
 H57B,H57C), C57A(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.68210(2) 0.37783(2) 1.05308(2) 0.02301(6) Uani 1 1 d . . . . .
F15 F 0.3547(2) -0.02335(15) 1.36955(14) 0.0284(5) Uani 1 1 d . . . . .
F11 F 0.29762(19) 0.20977(14) 1.58165(15) 0.0271(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1938(3) 0.2290(2) 0.9895(4) 0.0705(19) Uani 0.63(2) 1 d . . P A 1
Cl1 Cl 0.9805(8) 0.2400(5) 0.9583(5) 0.046(4) Uani 0.33(4) 1 d . . P A 1
F10 F 0.39399(19) 0.18458(16) 1.29264(15) 0.0278(5) Uani 1 1 d . . . . .
F5 F 0.4786(2) 0.18027(19) 1.62538(16) 0.0380(6) Uani 1 1 d . . . . .
F6 F 0.5464(2) 0.07092(17) 1.45560(15) 0.0322(6) Uani 1 1 d . . . . .
F1 F 0.55186(19) 0.29645(17) 1.44508(15) 0.0335(6) Uani 1 1 d . . . . .
F25 F 0.2322(17) 0.2537(14) 1.2377(13) 0.027(3) Uani 0.52(5) 1 d . . P B 1
F12 F 0.1726(2) 0.10725(18) 1.61753(18) 0.0446(8) Uani 1 1 d . . . . .
F30 F 0.1131(2) 0.41018(16) 1.48845(16) 0.0343(6) Uani 1 1 d . . . . .
F16 F 0.104(2) 0.2607(19) 1.5094(16) 0.030(3) Uani 0.55(2) 1 d . . P B 1
F29 F 0.0937(2) 0.55461(15) 1.49402(18) 0.0376(6) Uani 1 1 d . . . . .
F26 F 0.0459(3) 0.29755(18) 1.20182(17) 0.0489(8) Uani 1 1 d . . . . .
F14 F 0.2296(3) -0.12133(16) 1.40553(18) 0.0420(7) Uani 1 1 d . . . . .
F28 F 0.0505(2) 0.57366(17) 1.3558(2) 0.0445(7) Uani 1 1 d . . . . .
F7 F 0.6596(2) 0.0133(2) 1.34898(18) 0.0465(8) Uani 1 1 d . . . . .
F9 F 0.5049(3) 0.1235(2) 1.18701(17) 0.0456(7) Uani 1 1 d . . . . .
F8 F 0.6404(3) 0.0387(2) 1.21341(19) 0.0527(9) Uani 1 1 d . . . . .
F4 F 0.6337(2) 0.2916(2) 1.73536(17) 0.0494(8) Uani 1 1 d . . . . .
F13 F 0.1346(3) -0.05898(18) 1.5296(2) 0.0489(8) Uani 1 1 d . . . . .
F21 F -0.073(2) 0.0897(18) 1.2440(14) 0.033(3) Uani 0.52(5) 1 d . . P B 1
N2 N 0.3292(2) 0.22031(19) 1.43561(19) 0.0180(6) Uani 1 1 d . . . . .
F27 F 0.0284(3) 0.4418(2) 1.2106(2) 0.0521(8) Uani 1 1 d . . . . .
F3 F 0.7558(2) 0.4037(3) 1.70331(19) 0.0650(11) Uani 1 1 d . . . . .
Cl3 Cl 0.4688(3) 0.4946(2) 1.4707(2) 0.1443(14) Uani 1 1 d . . . . .
N1 N 0.1959(2) 0.2565(2) 1.3908(2) 0.0207(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3214(3) 0.4406(3) 1.3238(3) 0.1570(15) Uani 1 1 d . . . . .
F2 F 0.7124(3) 0.4011(3) 1.5552(2) 0.0741(13) Uani 1 1 d . . . . .
N4 N 0.5254(3) 0.3336(2) 1.1393(2) 0.0246(7) Uani 1 1 d . . . . .
F22 F -0.0665(18) -0.0275(16) 1.1081(15) 0.046(3) Uani 0.52(5) 1 d . . P B 1
F17 F -0.0508(13) 0.2424(8) 1.5765(9) 0.049(3) Uani 0.55(2) 1 d . . P B 1
F24 F 0.2413(11) 0.1283(12) 1.1048(12) 0.039(3) Uani 0.52(5) 1 d . . P B 1
F23 F 0.0913(15) -0.0161(14) 1.0352(13) 0.043(3) Uani 0.52(5) 1 d . . P B 1
N3 N 0.5300(3) 0.2273(2) 1.0335(2) 0.0242(7) Uani 1 1 d . . . . .
F20 F -0.1161(8) 0.2363(6) 1.2795(8) 0.036(2) Uani 0.55(2) 1 d . . P B 1
C28 C 0.3358(3) 0.0997(2) 1.4751(2) 0.0197(7) Uani 1 1 d . . . . .
C3 C 0.2329(3) 0.1921(2) 1.3911(2) 0.0184(7) Uani 1 1 d . . . . .
C40 C 0.5012(3) 0.2344(3) 1.5288(2) 0.0224(8) Uani 1 1 d . . . . .
C33 C 0.2849(3) 0.1275(2) 1.5372(2) 0.0224(8) Uani 1 1 d . . . . .
C64 C 0.6186(3) 0.0873(3) 0.8220(3) 0.0312(10) Uani 1 1 d . . . . .
H64 H 0.6394 0.0562 0.7741 0.037 Uiso 1 1 calc R . . . .
C4 C 0.1761(3) 0.1037(2) 1.3499(2) 0.0194(7) Uani 1 1 d . . . . .
C34 C 0.4608(3) 0.1275(2) 1.3787(2) 0.0199(7) Uani 1 1 d . . . . .
C5 C 0.2019(3) 0.0482(2) 1.2816(2) 0.0219(8) Uani 1 1 d . . . . .
H5 H 0.2567 0.0667 1.2618 0.026 Uiso 1 1 calc R . . . .
C45 C 0.5302(3) 0.2351(3) 1.6038(3) 0.0269(9) Uani 1 1 d . . . . .
C6 C 0.1473(3) -0.0341(3) 1.2426(3) 0.0270(9) Uani 1 1 d . . . . .
H6 H 0.1643 -0.0716 1.1956 0.032 Uiso 1 1 calc R . . . .
C1 C 0.2712(3) 0.3268(2) 1.4366(3) 0.0257(8) Uani 1 1 d . . . . .
H1 H 0.2668 0.3818 1.4469 0.031 Uiso 1 1 calc R . . . .
C74 C 0.7953(3) 0.4239(3) 0.9983(3) 0.0282(9) Uani 1 1 d . . . . .
C65 C 0.5459(4) 0.1309(3) 0.8187(3) 0.0337(10) Uani 1 1 d . . . . .
H65 H 0.5178 0.1301 0.7685 0.040 Uiso 1 1 calc R . . . .
C10 C -0.0021(18) 0.2424(16) 1.3921(17) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C29 C 0.3142(3) 0.0140(3) 1.4330(2) 0.0232(8) Uani 1 1 d . . . . .
C2 C 0.3518(3) 0.3056(2) 1.4644(2) 0.0234(8) Uani 1 1 d . . . . .
H2 H 0.4141 0.3428 1.4982 0.028 Uiso 1 1 calc R . . . .
C32 C 0.2189(4) 0.0760(3) 1.5562(3) 0.0293(9) Uani 1 1 d . . . . .
C63 C 0.6613(3) 0.0890(3) 0.8954(3) 0.0292(9) Uani 1 1 d . . . . .
H63 H 0.7112 0.0588 0.8972 0.035 Uiso 1 1 calc R . . . .
C54 C 0.4850(3) 0.4678(3) 1.1868(3) 0.0283(9) Uani 1 1 d . . . . .
C62 C 0.6320(3) 0.1342(3) 0.9662(3) 0.0261(8) Uani 1 1 d . . . . .
C73 C 0.7954(4) 0.4821(3) 1.0600(3) 0.0311(10) Uani 1 1 d . . . . .
C46 C 0.5729(3) 0.3091(2) 1.0772(2) 0.0236(8) Uani 1 1 d . . . . .
C39 C 0.4561(3) 0.1396(3) 1.3097(2) 0.0231(8) Uani 1 1 d . . . . .
C49 C 0.5457(3) 0.4183(2) 1.1997(2) 0.0226(8) Uani 1 1 d . . . . .
C48 C 0.4561(3) 0.2010(3) 1.0670(3) 0.0312(10) Uani 1 1 d . . . . .
H48 H 0.4151 0.1462 1.0470 0.037 Uiso 1 1 calc R . . . .
C61 C 0.5586(3) 0.1771(2) 0.9600(3) 0.0247(8) Uani 1 1 d . . . . .
C30 C 0.2479(4) -0.0391(3) 1.4503(3) 0.0303(9) Uani 1 1 d . . . . .
C17 C 0.0839(3) 0.4907(3) 1.4218(3) 0.0313(10) Uani 1 1 d . . . . .
C35 C 0.5324(3) 0.0843(3) 1.3890(2) 0.0253(8) Uani 1 1 d . . . . .
C81 C 0.8196(3) 0.3737(3) 0.9226(3) 0.0282(9) Uani 1 1 d . . . . .
C41 C 0.5679(3) 0.2932(3) 1.5167(3) 0.0277(9) Uani 1 1 d . . . . .
F19 F -0.2733(5) 0.2179(6) 1.3467(11) 0.055(3) Uani 0.55(2) 1 d . . P B 1
C21 C 0.0854(3) 0.3446(3) 1.3447(3) 0.0306(10) Uani 1 1 d . . . . .
C67 C 0.6818(4) 0.1367(3) 1.0462(3) 0.0363(11) Uani 1 1 d . . . . .
H67 H 0.6451 0.1663 1.0880 0.044 Uiso 1 1 calc R . . . .
C47 C 0.4529(3) 0.2676(3) 1.1335(3) 0.0303(9) Uani 1 1 d . . . . .
H47 H 0.4091 0.2689 1.1695 0.036 Uiso 1 1 calc R . . . .
C20 C 0.0624(4) 0.3589(3) 1.2770(3) 0.0356(11) Uani 1 1 d . . . . .
C9 C 0.0965(3) 0.0755(3) 1.3785(3) 0.0263(8) Uani 1 1 d . . . . .
H9 H 0.0784 0.1130 1.4248 0.032 Uiso 1 1 calc R . . . .
C86 C 0.7804(4) 0.2888(3) 0.8809(3) 0.0301(9) Uani 1 1 d . . . . .
H86 H 0.7360 0.2608 0.9021 0.036 Uiso 1 1 calc R . . . .
C66 C 0.5131(3) 0.1761(3) 0.8876(3) 0.0293(9) Uani 1 1 d . . . . .
C11 C 0.0126(17) 0.2497(14) 1.4654(15) 0.0374(19) Uani 0.55(2) 1 d . U P B 1
C50 C 0.6267(3) 0.4462(3) 1.2668(3) 0.0278(9) Uani 1 1 d . . . . .
C8 C 0.0428(3) -0.0073(3) 1.3398(3) 0.0331(10) Uani 1 1 d . . . . .
H8 H -0.0112 -0.0265 1.3599 0.040 Uiso 1 1 calc R . . . .
C7 C 0.0687(3) -0.0617(3) 1.2716(3) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.0320 -0.1182 1.2448 0.039 Uiso 1 1 calc R . . . .
C16 C 0.0939(3) 0.4144(3) 1.4172(3) 0.0297(9) Uani 1 1 d . . . . .
C51 C 0.6463(4) 0.5290(3) 1.3225(3) 0.0342(10) Uani 1 1 d . . . . .
H51 H 0.6998 0.5504 1.3693 0.041 Uiso 1 1 calc R . . . .
C75 C 0.8114(4) 0.5636(3) 1.1258(3) 0.0385(11) Uani 1 1 d . . . . .
F18 F -0.2417(9) 0.2175(6) 1.4968(12) 0.062(4) Uani 0.55(2) 1 d . . P B 1
C31 C 0.2000(4) -0.0082(3) 1.5129(3) 0.0329(10) Uani 1 1 d . . . . .
C23 C 0.1536(15) 0.1819(12) 1.2061(13) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C43 C 0.6748(3) 0.3487(4) 1.6472(3) 0.0422(13) Uani 1 1 d . . . . .
C18 C 0.0620(3) 0.5004(3) 1.3527(3) 0.0333(10) Uani 1 1 d . . . . .
C42 C 0.6513(4) 0.3490(4) 1.5730(3) 0.0416(12) Uani 1 1 d . . . . .
C22 C 0.081(2) 0.1804(18) 1.2508(19) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C38 C 0.5145(4) 0.1104(3) 1.2538(3) 0.0300(9) Uani 1 1 d . . . . .
C85 C 0.8059(4) 0.2445(3) 0.8084(3) 0.0365(11) Uani 1 1 d . . . . .
H85 H 0.7785 0.1862 0.7797 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5833(4) 0.0678(3) 1.2668(3) 0.0339(10) Uani 1 1 d . . . . .
C19 C 0.0514(4) 0.4344(3) 1.2795(3) 0.0358(10) Uani 1 1 d . . . . .
B1 B 0.0868(4) 0.2537(3) 1.3449(3) 0.0300(11) Uani 1 1 d . . . . .
C82 C 0.8859(4) 0.4146(3) 0.8916(3) 0.0333(10) Uani 1 1 d . . . . .
H82 H 0.9136 0.4729 0.9202 0.040 Uiso 1 1 calc R . . . .
C52 C 0.5886(4) 0.5805(3) 1.3102(3) 0.0382(11) Uani 1 1 d . . . . .
H52 H 0.6039 0.6373 1.3480 0.046 Uiso 1 1 calc R . . . .
C70 C 0.4295(4) 0.2208(3) 0.8816(3) 0.0358(10) Uani 1 1 d . . . . .
H70 H 0.4210 0.2531 0.9377 0.043 Uiso 1 1 calc R . . . .
C58 C 0.3974(4) 0.4349(4) 1.1135(3) 0.0405(12) Uani 1 1 d . . . . .
H58 H 0.3814 0.3729 1.0896 0.049 Uiso 1 1 calc R . . . .
C24 C 0.1633(14) 0.1226(13) 1.1428(14) 0.026(2) Uani 0.52(5) 1 d . U P B 1
B2 B 0.4048(3) 0.1683(3) 1.4538(3) 0.0178(8) Uani 1 1 d . . . . .
C80 C 0.8444(4) 0.6325(3) 1.1117(4) 0.0475(13) Uani 1 1 d . . . . .
H80 H 0.8519 0.6251 1.0591 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5919(3) 0.0543(3) 1.3351(3) 0.0313(10) Uani 1 1 d . . . . .
C44 C 0.6141(3) 0.2926(3) 1.6631(3) 0.0347(11) Uani 1 1 d . . . . .
C84 C 0.8712(4) 0.2850(3) 0.7777(3) 0.0381(11) Uani 1 1 d . . . . .
H84 H 0.8888 0.2544 0.7281 0.046 Uiso 1 1 calc R . . . .
C25 C 0.0876(13) 0.0497(12) 1.1033(13) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C55 C 0.6875(4) 0.3894(4) 1.2812(4) 0.0448(13) Uani 1 1 d . . . . .
H55 H 0.6604 0.3307 1.2393 0.054 Uiso 0.684(17) 1 calc R . P C 1
C27 C 0.0030(17) 0.1034(12) 1.2085(12) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C53 C 0.5093(4) 0.5505(3) 1.2439(3) 0.0370(11) Uani 1 1 d . . . . .
H53 H 0.4703 0.5868 1.2369 0.044 Uiso 1 1 calc R . . . .
C83 C 0.9105(4) 0.3695(4) 0.8190(3) 0.0391(11) Uani 1 1 d . . . . .
H83 H 0.9549 0.3970 0.7975 0.047 Uiso 1 1 calc R . . . .
C15 C -0.0919(13) 0.2376(9) 1.3536(12) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C68 C 0.7917(5) 0.1855(4) 1.0737(4) 0.0564(16) Uani 1 1 d . . . . .
H68A H 0.8296 0.1581 1.0335 0.085 Uiso 1 1 calc GR . . . .
H68B H 0.8215 0.1880 1.1261 0.085 Uiso 1 1 calc GR . . . .
H68C H 0.7950 0.2420 1.0791 0.085 Uiso 1 1 calc GR . . . .
C71 C 0.4579(6) 0.2820(4) 0.8459(4) 0.0615(17) Uani 1 1 d . . . . .
H71A H 0.5248 0.3191 0.8763 0.092 Uiso 1 1 calc GR . . . .
H71B H 0.4072 0.3149 0.8496 0.092 Uiso 1 1 calc GR . . . .
H71C H 0.4599 0.2514 0.7890 0.092 Uiso 1 1 calc GR . . . .
C26 C 0.0065(15) 0.0405(14) 1.1379(14) 0.026(2) Uani 0.52(5) 1 d . U P B 1
C69 C 0.6728(6) 0.0494(4) 1.0411(4) 0.0586(17) Uani 1 1 d . . . . .
H69A H 0.6012 0.0194 1.0236 0.088 Uiso 1 1 calc GR . . . .
H69B H 0.7011 0.0534 1.0945 0.088 Uiso 1 1 calc GR . . . .
H69C H 0.7103 0.0194 1.0019 0.088 Uiso 1 1 calc GR . . . .
C12 C -0.0700(12) 0.2410(9) 1.5043(11) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C59 C 0.4317(6) 0.4609(4) 1.0495(4) 0.0594(17) Uani 1 1 d . . . . .
H59A H 0.4489 0.5216 1.0715 0.089 Uiso 1 1 calc GR . . . .
H59B H 0.3766 0.4374 1.0010 0.089 Uiso 1 1 calc GR . . . .
H59C H 0.4914 0.4402 1.0353 0.089 Uiso 1 1 calc GR . . . .
C13 C -0.1658(11) 0.2268(9) 1.4602(13) 0.0375(19) Uani 0.55(2) 1 d . U P B 1
C72 C 0.3298(5) 0.1573(4) 0.8330(5) 0.072(2) Uani 1 1 d . . . . .
H72A H 0.3383 0.1210 0.7794 0.109 Uiso 1 1 calc GR . . . .
H72B H 0.2770 0.1860 0.8268 0.109 Uiso 1 1 calc GR . . . .
H72C H 0.3100 0.1238 0.8614 0.109 Uiso 1 1 calc GR . . . .
C14 C -0.1753(10) 0.2282(7) 1.3873(11) 0.0377(19) Uani 0.55(2) 1 d . U P B 1
C79 C 0.8659(5) 0.7102(4) 1.1730(5) 0.0621(19) Uani 1 1 d . . . . .
H79 H 0.8889 0.7568 1.1628 0.074 Uiso 1 1 calc R . . . .
C56 C 0.7987(5) 0.4184(5) 1.2908(6) 0.078(2) Uani 1 1 d . . . . .
H56A H 0.8116 0.4238 1.2420 0.118 Uiso 1 1 calc GR . . . .
H56B H 0.8332 0.3781 1.2986 0.118 Uiso 1 1 calc GR . . . .
H56C H 0.8244 0.4725 1.3380 0.118 Uiso 1 1 calc GR . . . .
C78 C 0.8550(6) 0.7222(5) 1.2479(6) 0.091(3) Uani 1 1 d . . . . .
H78 H 0.8742 0.7767 1.2909 0.109 Uiso 1 1 calc R . . . .
C88 C 1.0751(7) 0.2227(5) 1.0227(5) 0.076(2) Uani 1 1 d . . . . .
H88A H 1.0518 0.1673 1.0210 0.092 Uiso 0.63(2) 1 calc R . P A 1
H88B H 1.0857 0.2649 1.0793 0.092 Uiso 0.63(2) 1 calc R . P A 1
H88C H 1.0557 0.2228 1.0723 0.092 Uiso 0.37(2) 1 calc R . P A 2
H88D H 1.0688 0.1644 0.9842 0.092 Uiso 0.37(2) 1 calc R . P A 2
C76 C 0.7963(8) 0.5779(5) 1.2005(4) 0.102(4) Uani 1 1 d . . . . .
H76 H 0.7706 0.5325 1.2116 0.123 Uiso 1 1 calc R . . . .
C77 C 0.8180(9) 0.6589(6) 1.2616(5) 0.127(5) Uani 1 1 d . . . . .
H77 H 0.8059 0.6681 1.3136 0.153 Uiso 1 1 calc R . . . .
C60 C 0.3032(6) 0.4611(9) 1.1352(5) 0.132(5) Uani 1 1 d . . . . .
H60A H 0.2837 0.4427 1.1754 0.197 Uiso 1 1 calc GR . . . .
H60B H 0.2481 0.4361 1.0866 0.197 Uiso 1 1 calc GR . . . .
H60C H 0.3161 0.5218 1.1580 0.197 Uiso 1 1 calc GR . . . .
C87 C 0.4336(9) 0.4253(8) 1.3665(7) 0.120(4) Uani 1 1 d . . . . .
H87A H 0.4880 0.4358 1.3391 0.144 Uiso 1 1 calc R . . . .
H87B H 0.4231 0.3673 1.3595 0.144 Uiso 1 1 calc R . . . .
C57 C 0.6831(8) 0.3985(7) 1.3718(6) 0.054(3) Uani 0.684(17) 1 d . . P C 1
H57A H 0.7092 0.4568 1.4110 0.080 Uiso 0.684(17) 1 calc GR . P C 1
H57B H 0.7247 0.3648 1.3853 0.080 Uiso 0.684(17) 1 calc GR . P C 1
H57C H 0.6127 0.3793 1.3736 0.080 Uiso 0.684(17) 1 calc GR . P C 1
Cl1A Cl 1.1819(12) 0.270(3) 1.044(3) 0.221(17) Uani 0.37(2) 1 d . . P A 2
Cl2A Cl 0.9946(11) 0.2635(17) 0.9807(16) 0.139(4) Uani 0.67(4) 1 d . . P A 2
F21A F -0.089(2) 0.0905(19) 1.261(2) 0.055(6) Uani 0.48(5) 1 d . . P B 2
C27A C -0.013(2) 0.1038(13) 1.2253(13) 0.040(6) Uani 0.48(5) 1 d . . P B 2
C26A C -0.017(3) 0.0373(16) 1.1522(15) 0.053(7) Uani 0.48(5) 1 d . . P B 2
F22A F -0.088(3) -0.0340(17) 1.119(2) 0.088(9) Uani 0.48(5) 1 d . . P B 2
F23A F 0.065(3) -0.024(2) 1.0450(17) 0.094(9) Uani 0.48(5) 1 d . . P B 2
C25A C 0.056(3) 0.0392(16) 1.1122(11) 0.053(7) Uani 0.48(5) 1 d . . P B 2
C24A C 0.134(3) 0.109(2) 1.1370(15) 0.056(8) Uani 0.48(5) 1 d . . P B 2
F24A F 0.211(3) 0.1172(19) 1.1039(15) 0.074(7) Uani 0.48(5) 1 d . . P B 2
C23A C 0.138(2) 0.1812(16) 1.2166(11) 0.049(7) Uani 0.48(5) 1 d . . P B 2
F25A F 0.212(2) 0.2459(18) 1.2441(16) 0.037(5) Uani 0.48(5) 1 d . . P B 2
C22A C 0.0609(16) 0.1749(16) 1.2577(18) 0.032(5) Uani 0.48(5) 1 d . . P B 2
C57A C 0.6386(15) 0.3320(15) 1.3065(19) 0.068(9) Uani 0.316(17) 1 d . . P C 2
H57D H 0.6219 0.3621 1.3588 0.101 Uiso 0.316(17) 1 calc GR . P C 2
H57E H 0.6839 0.2972 1.3123 0.101 Uiso 0.316(17) 1 calc GR . P C 2
H57F H 0.5762 0.2968 1.2661 0.101 Uiso 0.316(17) 1 calc GR . P C 2
F20A F -0.1343(10) 0.2374(8) 1.3083(10) 0.039(3) Uani 0.45(2) 1 d . . P B 2
C15A C -0.1050(11) 0.2373(8) 1.3773(11) 0.028(4) Uani 0.45(2) 1 d . . P B 2
C10A C 0.0028(19) 0.2422(17) 1.3992(16) 0.035(4) Uani 0.45(2) 1 d . . P B 2
C11A C 0.0215(16) 0.2455(12) 1.4805(10) 0.023(3) Uani 0.45(2) 1 d . . P B 2
F16A F 0.119(3) 0.254(2) 1.5213(19) 0.025(4) Uani 0.45(2) 1 d . . P B 2
C12A C -0.0440(12) 0.2451(9) 1.5274(13) 0.034(4) Uani 0.45(2) 1 d . . P B 2
F17A F -0.0198(12) 0.2522(11) 1.6054(10) 0.041(3) Uani 0.45(2) 1 d . . P B 2
C13A C -0.1449(11) 0.2425(9) 1.5004(15) 0.037(4) Uani 0.45(2) 1 d . . P B 2
F18A F -0.2127(10) 0.2460(10) 1.5500(13) 0.057(4) Uani 0.45(2) 1 d . . P B 2
F19A F -0.2696(7) 0.2368(8) 1.3987(14) 0.057(4) Uani 0.45(2) 1 d . . P B 2
C14A C -0.1760(8) 0.2385(8) 1.4260(14) 0.031(4) Uani 0.45(2) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C74 2.193(4) . ?
Au1 C73 2.186(4) . ?
Au1 C46 2.001(4) . ?
F15 C29 1.343(4) . ?
F11 C33 1.349(4) . ?
Cl2 C88 1.816(10) . ?
Cl1 C88 1.794(12) . ?
F10 C39 1.363(5) . ?
F5 C45 1.345(5) . ?
F6 C35 1.343(5) . ?
F1 C41 1.339(5) . ?
F25 C23 1.40(2) . ?
F12 C32 1.344(5) . ?
F30 C16 1.343(5) . ?
F16 C11 1.33(3) . ?
F29 C17 1.341(5) . ?
F26 C20 1.344(5) . ?
F14 C30 1.341(5) . ?
F28 C18 1.343(5) . ?
F7 C36 1.340(5) . ?
F9 C38 1.341(5) . ?
F8 C37 1.340(5) . ?
F4 C44 1.336(5) . ?
F13 C31 1.333(5) . ?
F21 C27 1.35(2) . ?
N2 C3 1.352(5) . ?
N2 C2 1.380(5) . ?
N2 B2 1.601(5) . ?
F27 C19 1.336(6) . ?
F3 C43 1.339(5) . ?
Cl3 Cl3 1.212(7) 2_668 ?
Cl3 C87 1.768(12) . ?
N1 C3 1.350(5) . ?
N1 C1 1.366(5) . ?
N1 B1 1.600(6) . ?
Cl4 C87 1.747(12) . ?
F2 C42 1.329(6) . ?
N4 C46 1.351(5) . ?
N4 C49 1.442(5) . ?
N4 C47 1.381(6) . ?
F22 C26 1.31(3) . ?
F17 C12 1.316(18) . ?
F24 C24 1.37(3) . ?
F23 C25 1.36(3) . ?
N3 C46 1.349(5) . ?
N3 C48 1.372(5) . ?
N3 C61 1.448(5) . ?
F20 C15 1.35(2) . ?
C28 C33 1.388(5) . ?
C28 C29 1.387(5) . ?
C28 B2 1.643(6) . ?
C3 C4 1.482(5) . ?
C40 C45 1.385(6) . ?
C40 C41 1.396(6) . ?
C40 B2 1.658(6) . ?
C33 C32 1.373(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.380(7) . ?
C64 C63 1.391(7) . ?
C4 C5 1.396(5) . ?
C4 C9 1.386(6) . ?
C34 C39 1.375(6) . ?
C34 C35 1.391(6) . ?
C34 B2 1.647(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(6) . ?
C45 C44 1.399(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.335(6) . ?
C74 C73 1.202(6) . ?
C74 C81 1.450(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(6) . ?
C10 C11 1.29(3) . ?
C10 B1 1.62(2) . ?
C10 C15 1.31(3) . ?
C29 C30 1.375(6) . ?
C2 H2 0.9500 . ?
C32 C31 1.366(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.391(6) . ?
C54 C49 1.386(6) . ?
C54 C58 1.518(7) . ?
C54 C53 1.393(7) . ?
C62 C61 1.390(6) . ?
C62 C67 1.524(6) . ?
C73 C75 1.444(6) . ?
C39 C38 1.384(6) . ?
C49 C50 1.402(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.345(6) . ?
C61 C66 1.390(6) . ?
C30 C31 1.374(6) . ?
C17 C16 1.382(6) . ?
C17 C18 1.361(7) . ?
C35 C36 1.373(6) . ?
C81 C86 1.383(6) . ?
C81 C82 1.401(6) . ?
C41 C42 1.365(6) . ?
F19 C14 1.392(16) . ?
C21 C20 1.383(7) . ?
C21 C16 1.399(6) . ?
C21 B1 1.654(7) . ?
C67 H67 1.0000 . ?
C67 C68 1.517(8) . ?
C67 C69 1.531(7) . ?
C47 H47 0.9500 . ?
C20 C19 1.386(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(6) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(6) . ?
C66 C70 1.526(6) . ?
C11 C12 1.44(3) . ?
C50 C51 1.391(6) . ?
C50 C55 1.506(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.387(7) . ?
C7 H7 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.385(7) . ?
C75 C80 1.393(8) . ?
C75 C76 1.352(8) . ?
F18 C13 1.339(15) . ?
C23 C22 1.38(2) . ?
C23 C24 1.27(3) . ?
C43 C42 1.369(7) . ?
C43 C44 1.355(8) . ?
C18 C19 1.367(7) . ?
C22 B1 1.69(3) . ?
C22 C27 1.45(3) . ?
C38 C37 1.369(7) . ?
C85 H85 0.9500 . ?
C85 C84 1.385(7) . ?
C37 C36 1.374(7) . ?
B1 C22A 1.61(3) . ?
B1 C10A 1.67(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.384(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(8) . ?
C70 H70 1.0000 . ?
C70 C71 1.528(8) . ?
C70 C72 1.522(8) . ?
C58 H58 1.0000 . ?
C58 C59 1.538(8) . ?
C58 C60 1.499(9) . ?
C24 C25 1.39(2) . ?
C80 H80 0.9500 . ?
C80 C79 1.358(8) . ?
C84 H84 0.9500 . ?
C84 C83 1.377(8) . ?
C25 C26 1.376(19) . ?
C55 H55 1.0000 . ?
C55 C56 1.490(8) . ?
C55 C57 1.627(11) . ?
C55 C57A 1.415(18) . ?
C27 C26 1.36(3) . ?
C53 H53 0.9500 . ?
C83 H83 0.9500 . ?
C15 C14 1.391(15) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C12 C13 1.374(19) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C13 C14 1.349(19) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C79 H79 0.9500 . ?
C79 C78 1.346(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.311(13) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 H88C 0.9900 . ?
C88 H88D 0.9900 . ?
C88 Cl1A 1.479(14) . ?
C88 Cl2A 1.694(11) . ?
C76 H76 0.9500 . ?
C76 C77 1.396(10) . ?
C77 H77 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
F21A C27A 1.35(3) . ?
C27A C26A 1.389(18) . ?
C27A C22A 1.35(3) . ?
C26A F22A 1.33(3) . ?
C26A C25A 1.33(2) . ?
F23A C25A 1.35(3) . ?
C25A C24A 1.38(3) . ?
C24A F24A 1.31(3) . ?
C24A C23A 1.51(3) . ?
C23A F25A 1.29(3) . ?
C23A C22A 1.40(2) . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
F20A C15A 1.28(2) . ?
C15A C10A 1.46(3) . ?
C15A C14A 1.410(17) . ?
C10A C11A 1.46(3) . ?
C11A F16A 1.40(3) . ?
C11A C12A 1.33(3) . ?
C12A F17A 1.38(2) . ?
C12A C13A 1.392(15) . ?
C13A F18A 1.383(17) . ?
C13A C14A 1.35(2) . ?
F19A C14A 1.304(15) . ?

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
C73 Au1 C74 31.85(17) . . ?
C46 Au1 C74 165.39(16) . . ?
C46 Au1 C73 162.71(17) . . ?
C3 N2 C2 106.3(3) . . ?
C3 N2 B2 128.5(3) . . ?
C2 N2 B2 125.2(3) . . ?
Cl3 Cl3 C87 136.8(7) 2_668 . ?
C3 N1 C1 106.8(3) . . ?
C3 N1 B1 128.0(3) . . ?
C1 N1 B1 125.2(3) . . ?
C46 N4 C49 123.5(4) . . ?
C46 N4 C47 110.6(4) . . ?
C47 N4 C49 125.9(3) . . ?
C46 N3 C48 110.9(3) . . ?
C46 N3 C61 122.6(3) . . ?
C48 N3 C61 126.4(3) . . ?
C33 C28 B2 118.8(3) . . ?
C29 C28 C33 113.8(4) . . ?
C29 C28 B2 127.2(3) . . ?
N2 C3 C4 125.0(3) . . ?
N1 C3 N2 109.8(3) . . ?
N1 C3 C4 125.2(3) . . ?
C45 C40 C41 113.1(4) . . ?
C45 C40 B2 127.1(4) . . ?
C41 C40 B2 119.6(4) . . ?
F11 C33 C28 119.7(3) . . ?
F11 C33 C32 116.3(4) . . ?
C32 C33 C28 124.0(4) . . ?
C65 C64 H64 120.1 . . ?
C65 C64 C63 119.9(4) . . ?
C63 C64 H64 120.1 . . ?
C5 C4 C3 120.3(3) . . ?
C9 C4 C3 120.4(3) . . ?
C9 C4 C5 119.3(4) . . ?
C39 C34 C35 113.7(4) . . ?
C39 C34 B2 127.8(3) . . ?
C35 C34 B2 117.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5 120.0 . . ?
F5 C45 C40 122.1(4) . . ?
F5 C45 C44 114.8(4) . . ?
C40 C45 C44 123.1(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
N1 C1 H1 125.6 . . ?
C2 C1 N1 108.7(4) . . ?
C2 C1 H1 125.6 . . ?
C73 C74 Au1 73.8(3) . . ?
C73 C74 C81 161.7(5) . . ?
C81 C74 Au1 124.5(3) . . ?
C64 C65 H65 119.4 . . ?
C64 C65 C66 121.3(4) . . ?
C66 C65 H65 119.4 . . ?
C11 C10 B1 125(2) . . ?
C11 C10 C15 121(2) . . ?
C15 C10 B1 113(2) . . ?
F15 C29 C28 121.6(4) . . ?
F15 C29 C30 114.9(4) . . ?
C30 C29 C28 123.5(4) . . ?
N2 C2 H2 125.8 . . ?
C1 C2 N2 108.4(4) . . ?
C1 C2 H2 125.8 . . ?
F12 C32 C33 120.8(4) . . ?
F12 C32 C31 119.1(4) . . ?
C31 C32 C33 120.1(4) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.0(4) . . ?
C62 C63 H63 119.5 . . ?
C49 C54 C58 122.3(4) . . ?
C49 C54 C53 116.6(4) . . ?
C53 C54 C58 121.1(4) . . ?
C63 C62 C67 120.0(4) . . ?
C61 C62 C63 117.1(4) . . ?
C61 C62 C67 123.0(4) . . ?
C74 C73 Au1 74.4(3) . . ?
C74 C73 C75 165.3(5) . . ?
C75 C73 Au1 120.1(3) . . ?
N4 C46 Au1 128.4(3) . . ?
N3 C46 Au1 126.7(3) . . ?
N3 C46 N4 104.9(4) . . ?
F10 C39 C34 121.4(3) . . ?
F10 C39 C38 114.5(4) . . ?
C34 C39 C38 124.1(4) . . ?
C54 C49 N4 117.7(4) . . ?
C54 C49 C50 124.0(4) . . ?
C50 C49 N4 118.3(4) . . ?
N3 C48 H48 126.5 . . ?
C47 C48 N3 106.9(4) . . ?
C47 C48 H48 126.5 . . ?
C62 C61 N3 117.9(4) . . ?
C66 C61 N3 118.4(4) . . ?
C66 C61 C62 123.6(4) . . ?
F14 C30 C29 119.7(4) . . ?
F14 C30 C31 120.0(4) . . ?
C31 C30 C29 120.3(4) . . ?
F29 C17 C16 120.3(5) . . ?
F29 C17 C18 119.9(4) . . ?
C18 C17 C16 119.8(4) . . ?
F6 C35 C34 119.3(3) . . ?
F6 C35 C36 116.6(4) . . ?
C36 C35 C34 124.1(4) . . ?
C86 C81 C74 122.9(4) . . ?
C86 C81 C82 119.9(4) . . ?
C82 C81 C74 117.3(4) . . ?
F1 C41 C40 119.4(4) . . ?
F1 C41 C42 115.8(4) . . ?
C42 C41 C40 124.8(4) . . ?
C20 C21 C16 112.9(4) . . ?
C20 C21 B1 126.2(4) . . ?
C16 C21 B1 120.2(4) . . ?
C62 C67 H67 107.6 . . ?
C62 C67 C69 111.7(5) . . ?
C68 C67 C62 110.9(4) . . ?
C68 C67 H67 107.6 . . ?
C68 C67 C69 111.2(5) . . ?
C69 C67 H67 107.6 . . ?
N4 C47 H47 126.7 . . ?
C48 C47 N4 106.7(4) . . ?
C48 C47 H47 126.7 . . ?
F26 C20 C21 121.2(4) . . ?
F26 C20 C19 114.5(4) . . ?
C21 C20 C19 124.4(4) . . ?
C4 C9 H9 119.8 . . ?
C4 C9 C8 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C81 C86 H86 120.0 . . ?
C81 C86 C85 120.0(4) . . ?
C85 C86 H86 120.0 . . ?
C65 C66 C70 120.1(4) . . ?
C61 C66 C65 117.1(4) . . ?
C61 C66 C70 122.7(4) . . ?
F16 C11 C12 114(2) . . ?
C10 C11 F16 123(2) . . ?
C10 C11 C12 122(2) . . ?
C49 C50 C55 122.5(4) . . ?
C51 C50 C49 116.8(4) . . ?
C51 C50 C55 120.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 C9 119.6(4) . . ?
C7 C8 H8 120.2 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
F30 C16 C17 115.6(4) . . ?
F30 C16 C21 120.4(4) . . ?
C17 C16 C21 124.1(5) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C80 C75 C73 118.2(5) . . ?
C76 C75 C73 124.5(5) . . ?
C76 C75 C80 117.3(6) . . ?
F13 C31 C32 120.8(4) . . ?
F13 C31 C30 120.8(4) . . ?
C32 C31 C30 118.4(4) . . ?
C22 C23 F25 117.0(19) . . ?
C24 C23 F25 115.0(19) . . ?
C24 C23 C22 128(2) . . ?
F3 C43 C42 120.2(5) . . ?
F3 C43 C44 120.9(5) . . ?
C44 C43 C42 118.9(4) . . ?
F28 C18 C17 120.8(4) . . ?
F28 C18 C19 120.1(5) . . ?
C17 C18 C19 119.1(4) . . ?
F2 C42 C41 120.5(5) . . ?
F2 C42 C43 119.7(5) . . ?
C41 C42 C43 119.7(5) . . ?
C23 C22 B1 125(2) . . ?
C23 C22 C27 110(2) . . ?
C27 C22 B1 124.6(16) . . ?
F9 C38 C39 121.0(4) . . ?
F9 C38 C37 119.5(4) . . ?
C37 C38 C39 119.5(4) . . ?
C86 C85 H85 119.9 . . ?
C86 C85 C84 120.1(5) . . ?
C84 C85 H85 119.9 . . ?
F8 C37 C38 120.7(4) . . ?
F8 C37 C36 120.4(4) . . ?
C38 C37 C36 119.0(4) . . ?
F27 C19 C20 119.8(5) . . ?
F27 C19 C18 120.5(4) . . ?
C18 C19 C20 119.6(5) . . ?
N1 B1 C10 113.0(11) . . ?
N1 B1 C21 110.3(4) . . ?
N1 B1 C22 100.4(10) . . ?
N1 B1 C22A 106.4(8) . . ?
N1 B1 C10A 108.3(9) . . ?
C10 B1 C21 102.1(11) . . ?
C10 B1 C22 119.9(13) . . ?
C21 B1 C22 111.3(10) . . ?
C21 B1 C10A 104.2(10) . . ?
C22A B1 C21 116.5(10) . . ?
C22A B1 C10A 110.9(13) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 C81 119.4(5) . . ?
C83 C82 H82 120.3 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C66 C70 H70 107.9 . . ?
C66 C70 C71 111.5(5) . . ?
C71 C70 H70 107.9 . . ?
C72 C70 C66 109.6(4) . . ?
C72 C70 H70 107.9 . . ?
C72 C70 C71 112.0(5) . . ?
C54 C58 H58 107.5 . . ?
C54 C58 C59 109.1(5) . . ?
C59 C58 H58 107.5 . . ?
C60 C58 C54 112.6(5) . . ?
C60 C58 H58 107.5 . . ?
C60 C58 C59 112.3(6) . . ?
F24 C24 C25 115.5(19) . . ?
C23 C24 F24 123.8(18) . . ?
C23 C24 C25 120.4(19) . . ?
N2 B2 C28 105.4(3) . . ?
N2 B2 C40 107.9(3) . . ?
N2 B2 C34 112.4(3) . . ?
C28 B2 C40 114.4(3) . . ?
C28 B2 C34 114.1(3) . . ?
C34 B2 C40 102.7(3) . . ?
C75 C80 H80 119.9 . . ?
C79 C80 C75 120.3(7) . . ?
C79 C80 H80 119.9 . . ?
F7 C36 C35 120.9(4) . . ?
F7 C36 C37 119.5(4) . . ?
C35 C36 C37 119.5(4) . . ?
F4 C44 C45 119.2(5) . . ?
F4 C44 C43 120.5(4) . . ?
C43 C44 C45 120.3(4) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 C85 120.0(4) . . ?
C83 C84 H84 120.0 . . ?
F23 C25 C24 124.3(17) . . ?
F23 C25 C26 117.2(18) . . ?
C26 C25 C24 118.3(18) . . ?
C50 C55 H55 111.8 . . ?
C50 C55 C57 106.2(5) . . ?
C56 C55 C50 113.8(5) . . ?
C56 C55 H55 111.8 . . ?
C56 C55 C57 100.8(6) . . ?
C57 C55 H55 111.8 . . ?
C57A C55 C50 116.3(9) . . ?
C57A C55 C56 127.1(9) . . ?
F21 C27 C22 118.7(19) . . ?
F21 C27 C26 117(2) . . ?
C26 C27 C22 123.8(18) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 C54 121.3(4) . . ?
C52 C53 H53 119.4 . . ?
C82 C83 H83 119.7 . . ?
C84 C83 C82 120.6(5) . . ?
C84 C83 H83 119.7 . . ?
F20 C15 C14 113.6(15) . . ?
C10 C15 F20 126.8(15) . . ?
C10 C15 C14 119.5(19) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
F22 C26 C25 123(2) . . ?
F22 C26 C27 117.6(18) . . ?
C27 C26 C25 118.9(19) . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
F17 C12 C11 119.3(14) . . ?
F17 C12 C13 124.0(14) . . ?
C13 C12 C11 116.6(15) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
F18 C13 C12 115.7(16) . . ?
F18 C13 C14 125.9(15) . . ?
C14 C13 C12 118.3(13) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C15 C14 F19 121.8(13) . . ?
C13 C14 F19 116.3(12) . . ?
C13 C14 C15 121.9(14) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 C80 120.9(7) . . ?
C78 C79 H79 119.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C79 C78 H78 119.9 . . ?
C77 C78 C79 120.1(6) . . ?
C77 C78 H78 119.9 . . ?
Cl2 C88 H88A 109.6 . . ?
Cl2 C88 H88B 109.6 . . ?
Cl1 C88 Cl2 110.1(6) . . ?
Cl1 C88 H88A 109.6 . . ?
Cl1 C88 H88B 109.6 . . ?
H88A C88 H88B 108.2 . . ?
H88C C88 H88D 107.9 . . ?
Cl1A C88 H88C 109.1 . . ?
Cl1A C88 H88D 109.1 . . ?
Cl1A C88 Cl2A 112.3(12) . . ?
Cl2A C88 H88C 109.1 . . ?
Cl2A C88 H88D 109.1 . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.5(7) . . ?
C77 C76 H76 119.7 . . ?
C78 C77 C76 120.6(7) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl3 C87 H87A 110.0 . . ?
Cl3 C87 H87B 110.0 . . ?
Cl4 C87 Cl3 108.5(7) . . ?
Cl4 C87 H87A 110.0 . . ?
Cl4 C87 H87B 110.0 . . ?
H87A C87 H87B 108.4 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
F21A C27A C26A 113(2) . . ?
F21A C27A C22A 123.3(18) . . ?
C22A C27A C26A 123.3(18) . . ?
F22A C26A C27A 125(2) . . ?
C25A C26A C27A 121(2) . . ?
C25A C26A F22A 114.6(19) . . ?
C26A C25A F23A 126(2) . . ?
C26A C25A C24A 122.1(18) . . ?
F23A C25A C24A 112(2) . . ?
C25A C24A C23A 117(2) . . ?
F24A C24A C25A 127(2) . . ?
F24A C24A C23A 116(2) . . ?
F25A C23A C24A 119(2) . . ?
F25A C23A C22A 122.5(18) . . ?
C22A C23A C24A 119(2) . . ?
C27A C22A B1 130.9(14) . . ?
C27A C22A C23A 118(2) . . ?
C23A C22A B1 110.1(17) . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
F20A C15A C10A 114.7(16) . . ?
F20A C15A C14A 118.5(13) . . ?
C14A C15A C10A 126.6(17) . . ?
C15A C10A B1 125(2) . . ?
C15A C10A C11A 106(2) . . ?
C11A C10A B1 128.6(17) . . ?
F16A C11A C10A 121(2) . . ?
C12A C11A C10A 128.7(17) . . ?
C12A C11A F16A 110.1(19) . . ?
C11A C12A F17A 125.4(12) . . ?
C11A C12A C13A 119.6(16) . . ?
F17A C12A C13A 114.8(16) . . ?
F18A C13A C12A 120.3(16) . . ?
C14A C13A C12A 119.7(13) . . ?
C14A C13A F18A 120.0(12) . . ?
C13A C14A C15A 119.1(10) . . ?
F19A C14A C15A 119.3(15) . . ?
F19A C14A C13A 121.7(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT213_mo_5504_0m_a        
;
PROBLEM: Atom C10A            has ADP max/min Ratio .....        6.5 prolat
RESPONSE: This is due to a disordered phenyl ring, which has been restrained, and further restraint will not greatly increase the quality of the structure.
;
_vrf_PLAT919_mo_5504_0m_a        
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: No reflections which were not omitted were affected by the beamstop.
;
_vrf_PLAT934_mo_5504_0m_a        
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: The most disagreeable reflections were omitted while still maintaining complete data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5778_0m_b
_database_code_depnum_ccdc_archive 'CCDC 1919834'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H48 Au N P, 2(C H2 Cl2), C46 H6 B2 F33 N2'
_chemical_formula_sum            'C79 H58 Au B2 Cl4 F33 N3 P'
_chemical_formula_weight         2067.64
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.2277(11)
_cell_length_b                   21.034(2)
_cell_length_c                   17.1640(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.416(2)
_cell_angle_gamma                90
_cell_volume                     4009.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.759
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.8356. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.032
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37557
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.966
_diffrn_reflns_theta_min         1.541
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.948
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                14639
_reflns_number_total             18286
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.516
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         18286
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      0.790
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.997(4)
 0.003(4)
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. Rigid bond restraints
 C57
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C57: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.08
5.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C23(H23)
5.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C79(H79A,H79B)
5.c Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C40(H40), C32(H32), C19(H19), C33(H33), C39(H39),
 C14(H14), C15(H15), C13(H13), C21(H21), C12(H12)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C),
 C31(H31A,H31B,H31C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C4(H4A,H4B,H4C),
  C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C2(H2A,H2B,H2C), C28(H28A,H28B,H28C),
 C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.72308(2) 0.61228(2) 0.14826(2) 0.01762(6) Uani 1 1 d . . . . .
P1 P 0.66174(15) 0.69651(7) 0.07307(10) 0.0128(3) Uani 1 1 d . . . . .
Cl3 Cl 0.1098(2) 0.28036(10) 0.20316(14) 0.0484(6) Uani 1 1 d . . . . .
Cl4 Cl 0.1516(2) 0.17002(12) 0.30281(14) 0.0553(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1369(2) 0.57932(11) -0.25577(14) 0.0501(6) Uani 1 1 d . . . . .
F29 F 0.0254(3) 0.37851(16) 0.3886(2) 0.0181(8) Uani 1 1 d . . . . .
F23 F 0.1957(3) 0.39928(17) 0.7428(2) 0.0162(8) Uani 1 1 d . . . . .
F18 F 0.4117(3) 0.55602(16) 0.5418(2) 0.0174(8) Uani 1 1 d . . . . .
F10 F 0.1475(3) 0.70743(17) 0.1457(2) 0.0219(9) Uani 1 1 d . . . . .
F9 F 0.2307(3) 0.59498(14) 0.1915(2) 0.0174(8) Uani 1 1 d . . . . .
F28 F 0.3114(3) 0.27482(15) 0.5518(2) 0.0156(8) Uani 1 1 d . . . . .
F13 F 0.2838(3) 0.66747(16) 0.4569(2) 0.0177(8) Uani 1 1 d . . . . .
Cl1 Cl 0.2648(3) 0.67326(14) -0.15126(19) 0.0764(9) Uani 1 1 d . . . . .
F24 F 0.3041(3) 0.48420(15) 0.6542(2) 0.0176(8) Uani 1 1 d . . . . .
F12 F 0.2033(3) 0.78033(16) 0.4066(2) 0.0209(8) Uani 1 1 d . . . . .
F14 F 0.5057(3) 0.6080(2) 0.28888(17) 0.0177(7) Uani 1 1 d . . . . .
F2 F 0.6992(4) 0.2787(2) 0.4298(2) 0.0294(10) Uani 1 1 d . . . . .
F19 F -0.0995(3) 0.42669(17) 0.5167(2) 0.0175(8) Uani 1 1 d . . . . .
F17 F 0.6240(3) 0.59983(19) 0.60579(19) 0.0256(10) Uani 1 1 d . . . . .
F11 F 0.1285(3) 0.80166(16) 0.2508(2) 0.0213(9) Uani 1 1 d . . . . .
F32 F 0.0170(3) 0.17254(16) 0.5772(2) 0.0196(8) Uani 1 1 d . . . . .
F26 F 0.6489(3) 0.35735(18) 0.7082(2) 0.0252(9) Uani 1 1 d . . . . .
F27 F 0.5325(3) 0.26108(16) 0.6227(2) 0.0213(9) Uani 1 1 d . . . . .
F21 F -0.1951(3) 0.46023(19) 0.7692(2) 0.0245(9) Uani 1 1 d . . . . .
F33 F 0.1237(3) 0.27787(16) 0.6367(2) 0.0146(8) Uani 1 1 d . . . . .
F7 F 0.5331(3) 0.48057(17) 0.3115(2) 0.0196(8) Uani 1 1 d . . . . .
F8 F 0.5132(3) 0.39413(18) 0.1982(2) 0.0254(9) Uani 1 1 d . . . . .
F15 F 0.7187(3) 0.65329(18) 0.3558(2) 0.0244(9) Uani 1 1 d . . . . .
F20 F -0.2583(3) 0.45742(18) 0.6091(2) 0.0210(9) Uani 1 1 d . . . . .
F31 F -0.0913(4) 0.16828(18) 0.4244(2) 0.0265(9) Uani 1 1 d . . . . .
F30 F -0.0872(3) 0.2733(2) 0.3326(2) 0.0246(9) Uani 1 1 d . . . . .
F5 F 0.0937(4) 0.42163(18) 0.1525(2) 0.0277(9) Uani 1 1 d . . . . .
F25 F 0.5331(3) 0.47068(17) 0.7192(2) 0.0226(9) Uani 1 1 d . . . . .
F6 F 0.1091(3) 0.50649(17) 0.2685(2) 0.0184(8) Uani 1 1 d . . . . .
F22 F 0.0350(3) 0.42746(18) 0.8320(2) 0.0226(9) Uani 1 1 d . . . . .
F4 F 0.2953(4) 0.36427(18) 0.1159(2) 0.0298(10) Uani 1 1 d . . . . .
F16 F 0.7818(4) 0.64830(19) 0.5156(2) 0.0290(10) Uani 1 1 d . . . . .
F3 F 0.6174(4) 0.2835(2) 0.3101(3) 0.0431(13) Uani 1 1 d . . . . .
F1 F 0.5548(4) 0.21589(19) 0.3875(3) 0.0492(14) Uani 1 1 d . . . . .
C17 C 0.6729(7) 0.5548(3) -0.0162(4) 0.0150(16) Uani 1 1 d . . . . .
C43 C 0.2133(6) 0.4803(3) 0.2528(4) 0.0149(14) Uani 1 1 d . . . . .
N3 N 0.7714(6) 0.5440(3) 0.2316(3) 0.0238(14) Uani 1 1 d . . . . .
C3 C 0.7774(6) 0.7612(3) 0.0889(4) 0.0180(15) Uani 1 1 d . . . . .
C34 C 0.2483(5) 0.4625(3) 0.4539(3) 0.0092(12) Uani 1 1 d . . . . .
N2 N 0.2387(5) 0.5214(2) 0.4230(3) 0.0108(10) Uani 1 1 d . . . . .
C55 C 0.2475(6) 0.6742(3) 0.3789(4) 0.0137(13) Uani 1 1 d . . . . .
N1 N 0.1674(4) 0.4541(2) 0.5035(3) 0.0115(10) Uani 1 1 d . . . . .
C16 C 0.6450(5) 0.6156(4) -0.0625(3) 0.0136(11) Uani 1 1 d . . . . .
C37 C 0.5426(6) 0.3741(3) 0.4525(4) 0.0137(13) Uani 1 1 d . . . . .
H37 H 0.6250 0.3780 0.4744 0.016 Uiso 1 1 calc R . . . .
C56 C 0.2061(6) 0.7336(3) 0.3548(4) 0.0162(14) Uani 1 1 d . . . . .
C75 C -0.0358(6) 0.2211(3) 0.4532(4) 0.0176(14) Uani 1 1 d . . . . .
C65 C 0.3593(6) 0.3247(3) 0.5962(4) 0.0115(13) Uani 1 1 d . . . . .
C54 C 0.2572(5) 0.6223(3) 0.3286(3) 0.0117(14) Uani 1 1 d . . . . .
C36 C 0.4596(6) 0.4195(3) 0.4688(4) 0.0125(13) Uani 1 1 d . . . . .
H36 H 0.4853 0.4545 0.5020 0.015 Uiso 1 1 calc R . . . .
C40 C 0.3023(6) 0.3621(3) 0.3886(3) 0.0116(12) Uani 1 1 d . . . . .
H40 H 0.2200 0.3576 0.3667 0.014 Uiso 1 1 calc R . . . .
C47 C 0.4204(6) 0.4689(3) 0.2735(4) 0.0143(13) Uani 1 1 d . . . . .
C32 C 0.1460(6) 0.5509(3) 0.4538(4) 0.0173(14) Uani 1 1 d . . . . .
H32 H 0.1172 0.5928 0.4423 0.021 Uiso 1 1 calc R . . . .
C69 C -0.1119(6) 0.4451(3) 0.7226(4) 0.0153(13) Uani 1 1 d . . . . .
C52 C 0.6418(6) 0.6279(2) 0.4010(3) 0.0146(14) Uani 1 1 d . . . . .
C42 C 0.3223(6) 0.5002(3) 0.2948(4) 0.0131(13) Uani 1 1 d . . . . .
C63 C 0.5342(5) 0.3651(3) 0.6740(4) 0.0151(13) Uani 1 1 d . . . . .
C70 C 0.0017(6) 0.4299(3) 0.7535(4) 0.0149(13) Uani 1 1 d . . . . .
C35 C 0.3390(6) 0.4137(3) 0.4368(3) 0.0116(13) Uani 1 1 d . . . . .
C62 C 0.4752(6) 0.4222(3) 0.6801(4) 0.0145(13) Uani 1 1 d . . . . .
C22 C 0.5791(6) 0.5128(3) -0.0062(4) 0.0180(14) Uani 1 1 d . . . . .
C19 C 0.8176(7) 0.4770(3) 0.0414(4) 0.0221(17) Uani 1 1 d . . . . .
H19 H 0.8991 0.4647 0.0568 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4137(6) 0.4232(3) 0.2154(4) 0.0177(14) Uani 1 1 d . . . . .
C58 C 0.1788(6) 0.6962(3) 0.2233(4) 0.0149(13) Uani 1 1 d . . . . .
C68 C -0.1449(6) 0.4446(3) 0.6417(4) 0.0148(13) Uani 1 1 d . . . . .
C6 C 0.8411(6) 0.7571(3) 0.1748(4) 0.0227(15) Uani 1 1 d . . . . .
H6A H 0.7815 0.7616 0.2108 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.9008 0.7912 0.1846 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.8815 0.7158 0.1835 0.034 Uiso 1 1 calc GR . . . .
C57 C 0.1702(6) 0.7441(3) 0.2753(4) 0.0142(14) Uani 1 1 d . U . . .
C26 C 0.7547(7) 0.3694(3) 0.0885(4) 0.0229(16) Uani 1 1 d . . . . .
H26 H 0.6782 0.3444 0.0819 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7280(7) 0.8288(3) 0.0756(4) 0.0206(16) Uani 1 1 d . . . . .
H5A H 0.6843 0.8325 0.0221 0.031 Uiso 1 1 calc GR . . . .
H5B H 0.7948 0.8592 0.0827 0.031 Uiso 1 1 calc GR . . . .
H5C H 0.6731 0.8380 0.1137 0.031 Uiso 1 1 calc GR . . . .
C33 C 0.1040(6) 0.5098(3) 0.5027(4) 0.0163(14) Uani 1 1 d . . . . .
H33 H 0.0404 0.5180 0.5322 0.020 Uiso 1 1 calc R . . . .
C50 C 0.5942(5) 0.6011(3) 0.5268(3) 0.0169(15) Uani 1 1 d . . . . .
C71 C 0.0868(5) 0.4152(3) 0.7043(4) 0.0112(12) Uani 1 1 d . . . . .
C39 C 0.3852(6) 0.3172(3) 0.3727(4) 0.0163(14) Uani 1 1 d . . . . .
H39 H 0.3599 0.2818 0.3399 0.020 Uiso 1 1 calc R . . . .
C30 C 0.9485(7) 0.5528(4) -0.0812(5) 0.0333(19) Uani 1 1 d . . . . .
H30A H 1.0154 0.5800 -0.0915 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.8850 0.5536 -0.1269 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.9773 0.5092 -0.0716 0.050 Uiso 1 1 calc GR . . . .
C66 C 0.0606(6) 0.4151(3) 0.6230(4) 0.0117(13) Uani 1 1 d . . . . .
C76 C 0.0194(6) 0.2238(3) 0.5308(4) 0.0148(13) Uani 1 1 d . . . . .
C14 C 0.5972(6) 0.6581(3) -0.1943(4) 0.0213(15) Uani 1 1 d . . . . .
H14 H 0.5844 0.6512 -0.2496 0.026 Uiso 1 1 calc R . . . .
C15 C 0.6265(5) 0.6081(5) -0.1443(3) 0.0187(12) Uani 1 1 d . . . . .
H15 H 0.6345 0.5670 -0.1658 0.022 Uiso 1 1 calc R . . . .
C41 C 0.5933(6) 0.2755(3) 0.3838(4) 0.0205(15) Uani 1 1 d . . . . .
C59 C 0.2216(6) 0.6370(3) 0.2492(4) 0.0145(13) Uani 1 1 d . . . . .
C53 C 0.5336(5) 0.6034(3) 0.3681(3) 0.0147(14) Uani 1 1 d . . . . .
C77 C 0.0753(5) 0.2784(3) 0.5590(4) 0.0128(13) Uani 1 1 d . . . . .
C51 C 0.6740(6) 0.6261(3) 0.4813(4) 0.0185(16) Uani 1 1 d . . . . .
C64 C 0.4746(6) 0.3168(3) 0.6309(4) 0.0144(13) Uani 1 1 d . . . . .
C29 C 0.8984(6) 0.5774(3) -0.0091(4) 0.0184(14) Uani 1 1 d . . . . .
H29 H 0.8666 0.6212 -0.0215 0.022 Uiso 1 1 calc R . . . .
C23 C 0.4482(6) 0.5270(3) -0.0365(4) 0.0177(14) Uani 1 1 d . . . . .
H23 H 0.4405 0.5736 -0.0471 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6353(6) 0.6770(3) -0.0310(4) 0.0137(15) Uani 1 1 d . . . . .
C45 C 0.3032(7) 0.4071(3) 0.1744(4) 0.0217(15) Uani 1 1 d . . . . .
C73 C 0.0282(6) 0.3277(3) 0.4383(4) 0.0147(13) Uani 1 1 d . . . . .
C72 C 0.0869(6) 0.3328(3) 0.5147(4) 0.0130(13) Uani 1 1 d . . . . .
C9 C 0.5326(6) 0.7446(3) 0.1869(4) 0.0233(16) Uani 1 1 d . . . . .
H9A H 0.5820 0.7137 0.2199 0.035 Uiso 1 1 calc GR . . . .
H9B H 0.4546 0.7491 0.2055 0.035 Uiso 1 1 calc GR . . . .
H9C H 0.5738 0.7858 0.1901 0.035 Uiso 1 1 calc GR . . . .
C49 C 0.4859(6) 0.5778(3) 0.4910(4) 0.0142(13) Uani 1 1 d . . . . .
B2 B 0.1539(6) 0.3948(3) 0.5606(4) 0.0104(13) Uani 1 1 d . . . . .
C74 C -0.0305(6) 0.2746(3) 0.4074(4) 0.0179(14) Uani 1 1 d . . . . .
C61 C 0.3581(6) 0.4278(3) 0.6450(4) 0.0147(14) Uani 1 1 d . . . . .
C48 C 0.4496(6) 0.5766(3) 0.4107(4) 0.0130(13) Uani 1 1 d . . . . .
C31 C 0.9991(7) 0.5825(3) 0.0597(4) 0.0278(16) Uani 1 1 d . . . . .
H31A H 1.0387 0.5411 0.0690 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.9658 0.5955 0.1069 0.042 Uiso 1 1 calc GR . . . .
H31C H 1.0579 0.6141 0.0477 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.7938(6) 0.5363(3) 0.0071(4) 0.0166(14) Uani 1 1 d . . . . .
C13 C 0.5862(6) 0.7188(3) -0.1648(4) 0.0230(15) Uani 1 1 d . . . . .
H13 H 0.5658 0.7537 -0.1994 0.028 Uiso 1 1 calc R . . . .
C21 C 0.6097(6) 0.4536(3) 0.0293(4) 0.0186(14) Uani 1 1 d . . . . .
H21 H 0.5464 0.4253 0.0366 0.022 Uiso 1 1 calc R . . . .
C12 C 0.6053(6) 0.7276(3) -0.0843(4) 0.0165(14) Uani 1 1 d . . . . .
H12 H 0.5981 0.7692 -0.0640 0.020 Uiso 1 1 calc R . . . .
C60 C 0.2916(5) 0.3801(3) 0.6024(3) 0.0116(13) Uani 1 1 d . . . . .
C27 C 0.8014(7) 0.3732(3) 0.1771(4) 0.0315(18) Uani 1 1 d . . . . .
H27A H 0.8725 0.4008 0.1857 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.8231 0.3306 0.1973 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.7384 0.3908 0.2047 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.7261(6) 0.4345(3) 0.0542(4) 0.0189(14) Uani 1 1 d . . . . .
C25 C 0.3629(7) 0.5095(3) 0.0227(4) 0.0270(17) Uani 1 1 d . . . . .
H25A H 0.3564 0.4631 0.0258 0.040 Uiso 1 1 calc GR . . . .
H25B H 0.2831 0.5277 0.0051 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.3948 0.5265 0.0747 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.5130(6) 0.7216(3) 0.1015(4) 0.0165(14) Uani 1 1 d . . . . .
C4 C 0.8731(6) 0.7499(3) 0.0353(4) 0.0224(16) Uani 1 1 d . . . . .
H4A H 0.9062 0.7070 0.0440 0.034 Uiso 1 1 calc GR . . . .
H4B H 0.9379 0.7812 0.0473 0.034 Uiso 1 1 calc GR . . . .
H4C H 0.8365 0.7544 -0.0199 0.034 Uiso 1 1 calc GR . . . .
C8 C 0.4444(7) 0.7721(3) 0.0485(4) 0.0281(17) Uani 1 1 d . . . . .
H8A H 0.4935 0.8107 0.0493 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.3687 0.7820 0.0679 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.4272 0.7559 -0.0055 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.4366(6) 0.6612(3) 0.0944(4) 0.0265(16) Uani 1 1 d . . . . .
H10A H 0.4269 0.6459 0.0399 0.040 Uiso 1 1 calc GR . . . .
H10B H 0.3574 0.6706 0.1091 0.040 Uiso 1 1 calc GR . . . .
H10C H 0.4767 0.6285 0.1296 0.040 Uiso 1 1 calc GR . . . .
C2 C 0.8192(8) 0.4749(4) 0.3567(4) 0.037(2) Uani 1 1 d . . . . .
H2A H 0.8164 0.4298 0.3421 0.056 Uiso 1 1 calc GR . . . .
H2B H 0.7600 0.4833 0.3921 0.056 Uiso 1 1 calc GR . . . .
H2C H 0.8999 0.4855 0.3834 0.056 Uiso 1 1 calc GR . . . .
C67 C -0.0597(6) 0.4284(3) 0.5951(4) 0.0123(13) Uani 1 1 d . . . . .
C44 C 0.2013(6) 0.4363(3) 0.1934(4) 0.0177(14) Uani 1 1 d . . . . .
C28 C 0.8461(7) 0.3332(3) 0.0457(5) 0.0324(19) Uani 1 1 d . . . . .
H28A H 0.9235 0.3556 0.0536 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.8157 0.3309 -0.0107 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.8570 0.2900 0.0672 0.049 Uiso 1 1 calc GR . . . .
C78 C 0.0927(8) 0.1981(4) 0.2089(5) 0.040(2) Uani 1 1 d . . . . .
H78A H 0.1347 0.1772 0.1689 0.048 Uiso 1 1 calc R . . . .
H78B H 0.0062 0.1871 0.1973 0.048 Uiso 1 1 calc R . . . .
C24 C 0.4087(7) 0.4920(3) -0.1138(4) 0.0259(16) Uani 1 1 d . . . . .
H24A H 0.4575 0.5063 -0.1534 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.3236 0.5011 -0.1324 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.4194 0.4461 -0.1055 0.039 Uiso 1 1 calc GR . . . .
B1 B 0.3174(7) 0.5544(3) 0.3640(4) 0.0124(14) Uani 1 1 d . . . . .
C38 C 0.5044(6) 0.3237(3) 0.4042(4) 0.0154(14) Uani 1 1 d . . . . .
C1 C 0.7913(6) 0.5138(3) 0.2859(5) 0.0263(16) Uani 1 1 d . . . . .
C79 C 0.2598(8) 0.6313(4) -0.2411(6) 0.052(3) Uani 1 1 d . . . . .
H79A H 0.2537 0.6619 -0.2853 0.062 Uiso 1 1 calc R . . . .
H79B H 0.3352 0.6068 -0.2405 0.062 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
Au1 P1 2.2402(16) . ?
Au1 N3 2.044(6) . ?
P1 C3 1.873(7) . ?
P1 C11 1.814(7) . ?
P1 C7 1.882(7) . ?
Cl3 C78 1.745(8) . ?
Cl4 C78 1.753(8) . ?
Cl2 C79 1.749(8) . ?
F29 C73 1.365(7) . ?
F23 C71 1.344(7) . ?
F18 C49 1.370(6) . ?
F10 C58 1.348(7) . ?
F9 C59 1.343(7) . ?
F28 C65 1.360(6) . ?
F13 C55 1.350(7) . ?
Cl1 C79 1.771(10) . ?
F24 C61 1.352(7) . ?
F12 C56 1.328(7) . ?
F14 C53 1.353(6) . ?
F2 C41 1.329(7) . ?
F19 C67 1.355(7) . ?
F17 C50 1.348(7) . ?
F11 C57 1.344(7) . ?
F32 C76 1.344(7) . ?
F26 C63 1.345(7) . ?
F27 C64 1.358(7) . ?
F21 C69 1.353(7) . ?
F33 C77 1.364(7) . ?
F7 C47 1.357(7) . ?
F8 C46 1.343(7) . ?
F15 C52 1.352(6) . ?
F20 C68 1.340(7) . ?
F31 C75 1.332(7) . ?
F30 C74 1.346(7) . ?
F5 C44 1.342(7) . ?
F25 C62 1.336(7) . ?
F6 C43 1.356(7) . ?
F22 C70 1.345(7) . ?
F4 C45 1.341(7) . ?
F16 C51 1.350(7) . ?
F3 C41 1.341(8) . ?
F1 C41 1.330(8) . ?
C17 C16 1.513(10) . ?
C17 C22 1.405(9) . ?
C17 C18 1.413(9) . ?
C43 C42 1.390(9) . ?
C43 C44 1.368(9) . ?
N3 C1 1.123(9) . ?
C3 C6 1.544(9) . ?
C3 C5 1.532(9) . ?
C3 C4 1.532(9) . ?
C34 N2 1.346(7) . ?
C34 N1 1.345(7) . ?
C34 C35 1.505(8) . ?
N2 C32 1.381(8) . ?
N2 B1 1.597(8) . ?
C55 C56 1.376(8) . ?
C55 C54 1.405(9) . ?
N1 C33 1.370(7) . ?
N1 B2 1.606(8) . ?
C16 C15 1.398(7) . ?
C16 C11 1.412(11) . ?
C37 H37 0.9500 . ?
C37 C36 1.391(8) . ?
C37 C38 1.375(9) . ?
C56 C57 1.382(9) . ?
C75 C76 1.385(9) . ?
C75 C74 1.380(9) . ?
C65 C64 1.353(9) . ?
C65 C60 1.404(8) . ?
C54 C59 1.396(8) . ?
C54 B1 1.658(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C35 1.390(8) . ?
C40 C39 1.381(8) . ?
C47 C42 1.378(8) . ?
C47 C46 1.380(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.338(8) . ?
C69 C70 1.347(9) . ?
C69 C68 1.384(9) . ?
C52 C53 1.363(8) . ?
C52 C51 1.373(8) . ?
C42 B1 1.653(9) . ?
C63 C62 1.382(9) . ?
C63 C64 1.372(9) . ?
C70 C71 1.399(8) . ?
C62 C61 1.369(9) . ?
C22 C23 1.515(9) . ?
C22 C21 1.406(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(9) . ?
C19 C20 1.403(10) . ?
C46 C45 1.377(10) . ?
C58 C57 1.359(9) . ?
C58 C59 1.383(8) . ?
C68 C67 1.376(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.535(11) . ?
C26 C20 1.506(9) . ?
C26 C28 1.548(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C33 H33 0.9500 . ?
C50 C51 1.376(8) . ?
C50 C49 1.371(8) . ?
C71 C66 1.383(8) . ?
C39 H39 0.9500 . ?
C39 C38 1.376(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.523(9) . ?
C66 B2 1.659(9) . ?
C66 C67 1.394(9) . ?
C76 C77 1.363(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(10) . ?
C14 C13 1.387(10) . ?
C15 H15 0.9500 . ?
C41 C38 1.500(8) . ?
C53 C48 1.395(8) . ?
C77 C72 1.390(8) . ?
C29 H29 1.0000 . ?
C29 C31 1.514(9) . ?
C29 C18 1.515(9) . ?
C23 H23 1.0000 . ?
C23 C25 1.539(9) . ?
C23 C24 1.525(9) . ?
C11 C12 1.411(9) . ?
C45 C44 1.380(9) . ?
C73 C72 1.383(9) . ?
C73 C74 1.365(9) . ?
C72 B2 1.648(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C7 1.529(9) . ?
C49 C48 1.379(9) . ?
B2 C60 1.636(9) . ?
C61 C60 1.392(9) . ?
C48 B1 1.648(10) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.380(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.374(9) . ?
C12 H12 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C7 C8 1.529(9) . ?
C7 C10 1.528(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1 1.460(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 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
N3 Au1 P1 170.66(16) . . ?
C3 P1 Au1 110.0(2) . . ?
C3 P1 C7 112.4(3) . . ?
C11 P1 Au1 112.4(2) . . ?
C11 P1 C3 108.5(3) . . ?
C11 P1 C7 107.2(3) . . ?
C7 P1 Au1 106.4(2) . . ?
C22 C17 C16 119.7(6) . . ?
C22 C17 C18 119.9(6) . . ?
C18 C17 C16 119.8(6) . . ?
F6 C43 C42 119.6(5) . . ?
F6 C43 C44 115.4(6) . . ?
C44 C43 C42 125.0(6) . . ?
C1 N3 Au1 168.2(6) . . ?
C6 C3 P1 108.2(4) . . ?
C5 C3 P1 115.1(5) . . ?
C5 C3 C6 107.5(5) . . ?
C4 C3 P1 109.5(5) . . ?
C4 C3 C6 107.3(6) . . ?
C4 C3 C5 109.0(5) . . ?
N2 C34 C35 124.6(5) . . ?
N1 C34 N2 110.5(5) . . ?
N1 C34 C35 124.9(5) . . ?
C34 N2 C32 106.4(5) . . ?
C34 N2 B1 129.1(5) . . ?
C32 N2 B1 124.5(5) . . ?
F13 C55 C56 115.6(6) . . ?
F13 C55 C54 119.3(5) . . ?
C56 C55 C54 125.1(6) . . ?
C34 N1 C33 106.1(5) . . ?
C34 N1 B2 128.5(5) . . ?
C33 N1 B2 125.1(5) . . ?
C15 C16 C17 115.0(8) . . ?
C15 C16 C11 118.6(7) . . ?
C11 C16 C17 126.4(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.4(6) . . ?
F12 C56 C55 120.8(6) . . ?
F12 C56 C57 120.7(5) . . ?
C55 C56 C57 118.5(6) . . ?
F31 C75 C76 120.7(6) . . ?
F31 C75 C74 121.7(6) . . ?
C74 C75 C76 117.6(6) . . ?
F28 C65 C60 120.6(5) . . ?
C64 C65 F28 115.2(5) . . ?
C64 C65 C60 124.2(6) . . ?
C55 C54 B1 120.5(5) . . ?
C59 C54 C55 113.0(5) . . ?
C59 C54 B1 126.2(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 C37 120.2(6) . . ?
C35 C36 H36 119.9 . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C35 120.2(6) . . ?
F7 C47 C42 120.8(6) . . ?
F7 C47 C46 114.9(5) . . ?
C42 C47 C46 124.2(6) . . ?
N2 C32 H32 126.1 . . ?
C33 C32 N2 107.7(5) . . ?
C33 C32 H32 126.1 . . ?
F21 C69 C68 119.2(6) . . ?
C70 C69 F21 121.2(6) . . ?
C70 C69 C68 119.5(5) . . ?
F15 C52 C53 121.1(5) . . ?
F15 C52 C51 119.3(6) . . ?
C53 C52 C51 119.6(5) . . ?
C43 C42 B1 117.5(5) . . ?
C47 C42 C43 113.4(6) . . ?
C47 C42 B1 129.1(6) . . ?
F26 C63 C62 120.7(6) . . ?
F26 C63 C64 120.4(5) . . ?
C64 C63 C62 118.9(6) . . ?
F22 C70 C69 120.8(5) . . ?
F22 C70 C71 118.8(6) . . ?
C69 C70 C71 120.4(6) . . ?
C36 C35 C34 120.7(5) . . ?
C36 C35 C40 119.3(5) . . ?
C40 C35 C34 120.0(6) . . ?
F25 C62 C63 119.9(6) . . ?
F25 C62 C61 121.4(6) . . ?
C61 C62 C63 118.8(6) . . ?
C17 C22 C23 122.7(6) . . ?
C17 C22 C21 118.0(6) . . ?
C21 C22 C23 119.1(6) . . ?
C18 C19 H19 118.7 . . ?
C18 C19 C20 122.6(7) . . ?
C20 C19 H19 118.7 . . ?
F8 C46 C47 121.1(6) . . ?
F8 C46 C45 119.4(6) . . ?
C45 C46 C47 119.4(6) . . ?
F10 C58 C57 119.1(6) . . ?
F10 C58 C59 120.3(6) . . ?
C57 C58 C59 120.6(6) . . ?
F20 C68 C69 121.0(5) . . ?
F20 C68 C67 120.4(6) . . ?
C67 C68 C69 118.5(6) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F11 C57 C56 119.4(6) . . ?
F11 C57 C58 121.1(6) . . ?
C58 C57 C56 119.5(6) . . ?
C27 C26 H26 107.7 . . ?
C27 C26 C28 109.9(6) . . ?
C20 C26 H26 107.7 . . ?
C20 C26 C27 111.2(6) . . ?
C20 C26 C28 112.4(6) . . ?
C28 C26 H26 107.7 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C33 H33 125.4 . . ?
C32 C33 N1 109.2(5) . . ?
C32 C33 H33 125.4 . . ?
F17 C50 C51 119.5(6) . . ?
F17 C50 C49 121.1(5) . . ?
C49 C50 C51 119.3(6) . . ?
F23 C71 C70 114.3(5) . . ?
F23 C71 C66 122.6(5) . . ?
C66 C71 C70 123.1(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 C40 119.9(6) . . ?
C38 C39 H39 120.0 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C71 C66 B2 126.2(6) . . ?
C71 C66 C67 113.5(5) . . ?
C67 C66 B2 120.1(5) . . ?
F32 C76 C75 119.4(5) . . ?
F32 C76 C77 120.8(6) . . ?
C77 C76 C75 119.7(6) . . ?
C15 C14 H14 119.8 . . ?
C15 C14 C13 120.4(6) . . ?
C13 C14 H14 119.8 . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.1(8) . . ?
C14 C15 H15 118.9 . . ?
F2 C41 F3 105.5(5) . . ?
F2 C41 F1 106.8(6) . . ?
F2 C41 C38 113.2(6) . . ?
F3 C41 C38 111.6(6) . . ?
F1 C41 F3 106.0(6) . . ?
F1 C41 C38 113.2(6) . . ?
F9 C59 C54 122.1(5) . . ?
F9 C59 C58 114.5(5) . . ?
C58 C59 C54 123.3(6) . . ?
F14 C53 C52 116.8(5) . . ?
F14 C53 C48 118.7(5) . . ?
C52 C53 C48 124.4(6) . . ?
F33 C77 C72 119.0(6) . . ?
C76 C77 F33 116.0(5) . . ?
C76 C77 C72 125.0(6) . . ?
F16 C51 C52 121.1(5) . . ?
F16 C51 C50 120.0(6) . . ?
C52 C51 C50 118.9(6) . . ?
F27 C64 C63 119.4(6) . . ?
C65 C64 F27 120.1(6) . . ?
C65 C64 C63 120.4(5) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 C30 109.6(6) . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C18 114.0(6) . . ?
C18 C29 C30 110.1(5) . . ?
C18 C29 H29 107.6 . . ?
C22 C23 H23 108.0 . . ?
C22 C23 C25 113.1(5) . . ?
C22 C23 C24 110.3(5) . . ?
C25 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C24 C23 C25 109.2(6) . . ?
C16 C11 P1 125.0(5) . . ?
C16 C11 C12 117.8(6) . . ?
C12 C11 P1 117.2(5) . . ?
F4 C45 C46 120.2(6) . . ?
F4 C45 C44 120.7(6) . . ?
C46 C45 C44 119.1(6) . . ?
F29 C73 C72 119.8(5) . . ?
F29 C73 C74 115.6(6) . . ?
C74 C73 C72 124.6(6) . . ?
C77 C72 B2 117.6(6) . . ?
C73 C72 C77 112.7(6) . . ?
C73 C72 B2 129.4(5) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
F18 C49 C50 114.6(5) . . ?
F18 C49 C48 120.7(6) . . ?
C50 C49 C48 124.7(6) . . ?
N1 B2 C66 108.6(5) . . ?
N1 B2 C72 113.6(5) . . ?
N1 B2 C60 104.3(4) . . ?
C72 B2 C66 103.0(5) . . ?
C60 B2 C66 114.3(5) . . ?
C60 B2 C72 113.3(5) . . ?
F30 C74 C75 118.3(6) . . ?
F30 C74 C73 121.4(6) . . ?
C73 C74 C75 120.3(6) . . ?
F24 C61 C62 116.2(6) . . ?
F24 C61 C60 118.6(6) . . ?
C62 C61 C60 125.2(6) . . ?
C53 C48 B1 119.3(5) . . ?
C49 C48 C53 113.1(6) . . ?
C49 C48 B1 127.3(5) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C18 C29 121.9(6) . . ?
C19 C18 C17 119.0(6) . . ?
C19 C18 C29 119.0(6) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 C14 118.7(6) . . ?
C12 C13 H13 120.7 . . ?
C22 C21 H21 118.2 . . ?
C20 C21 C22 123.7(6) . . ?
C20 C21 H21 118.2 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.4(6) . . ?
C13 C12 H12 118.8 . . ?
C65 C60 B2 127.7(5) . . ?
C61 C60 C65 112.5(6) . . ?
C61 C60 B2 119.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C20 C26 121.4(6) . . ?
C21 C20 C19 116.7(6) . . ?
C21 C20 C26 121.7(6) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C7 P1 109.2(5) . . ?
C8 C7 P1 115.4(5) . . ?
C8 C7 C9 109.9(5) . . ?
C10 C7 P1 104.8(4) . . ?
C10 C7 C9 109.8(5) . . ?
C10 C7 C8 107.6(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
F19 C67 C68 115.3(6) . . ?
F19 C67 C66 119.9(5) . . ?
C68 C67 C66 124.9(6) . . ?
F5 C44 C43 122.0(6) . . ?
F5 C44 C45 119.2(6) . . ?
C43 C44 C45 118.9(6) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl3 C78 Cl4 110.9(5) . . ?
Cl3 C78 H78A 109.5 . . ?
Cl3 C78 H78B 109.5 . . ?
Cl4 C78 H78A 109.5 . . ?
Cl4 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 B1 C54 111.9(5) . . ?
N2 B1 C42 103.6(5) . . ?
N2 B1 C48 110.9(5) . . ?
C42 B1 C54 112.7(5) . . ?
C48 B1 C54 103.0(5) . . ?
C48 B1 C42 115.0(5) . . ?
C37 C38 C39 120.9(6) . . ?
C37 C38 C41 120.2(6) . . ?
C39 C38 C41 118.9(6) . . ?
N3 C1 C2 179.0(9) . . ?
Cl2 C79 Cl1 111.2(5) . . ?
Cl2 C79 H79A 109.4 . . ?
Cl2 C79 H79B 109.4 . . ?
Cl1 C79 H79A 109.4 . . ?
Cl1 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.997(4)
2 0.003(4)

# start Validation Reply Form
_vrf_PLAT213_mo_5778_0m_b        
;
PROBLEM: Atom C57             has ADP max/min Ratio .....        4.4 prolat
RESPONSE: This atom has been restrained with DELU and SIMU, though further 
restraint does not improve the quality of the structure. Adjacent atoms are 
more reasonably behaved. This is an anomaly and not a severe detriment to the 
structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_solve_mz_a
_database_code_depnum_ccdc_archive 'CCDC 1919828'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C63 H41 B2 F30 N2 Na O6'
_chemical_formula_sum            'C64 H43 B2 Cl2 F30 N2 Na O6'
_chemical_formula_weight         1621.51
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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      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                   12.2126(18)
_cell_length_b                   16.759(2)
_cell_length_c                   17.209(3)
_cell_angle_alpha                90.069(3)
_cell_angle_beta                 104.596(3)
_cell_angle_gamma                106.610(3)
_cell_volume                     3256.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0463 before and 0.0408 after correction. The Ratio of minimum to maximum transmission is 0.9516. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.396
_exptl_crystal_size_min          0.378
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_min         1.227
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10815
_reflns_number_total             15632
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.933
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         15632
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0943
_refine_ls_restrained_S_all      1.096
_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)+(0.1568P)²+9.3957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2663
_refine_ls_wR_factor_ref         0.2963
_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
 Na1-O5
 2.3 with sigma of 0.01
 C51-O5
 1.45 with sigma of 0.01
 O5-C48
 1.45 with sigma of 0.01
 C51-C50
 1.57 with sigma of 0.01
 C48-C49
 1.57 with sigma of 0.01
 C50-C49
 1.53 with sigma of 0.01
 O4-C55
 1.47 with sigma of 0.02
 O4-C52
 1.47 with sigma of 0.02
 C55-C54
 1.53 with sigma of 0.02
 C54-C53
 1.53 with sigma of 0.02
 C53-C52
 1.53 with sigma of 0.02
 C56-C57
 1.53 with sigma of 0.02
 C58-C57
 1.53 with sigma of 0.02
 C58-C59
 1.53 with sigma of 0.02
 O3-C59
 1.47 with sigma of 0.02
 C56-O3
 1.47 with sigma of 0.02
 O5-C50
 2.39 with sigma of 0.01
 O5-C49
 2.39 with sigma of 0.01
 C51-C49
 2.39 with sigma of 0.01
 C50-C48
 2.39 with sigma of 0.01
 C51-Na1
 3.3 with sigma of 0.01
 C48-Na1
 3.3 with sigma of 0.01
 O3-C57
 2.36 with sigma of 0.04
 C56-C59
 2.36 with sigma of 0.04
 C56-C58
 2.36 with sigma of 0.04
 C59-C57
 2.36 with sigma of 0.04
 O4-C54
 2.36 with sigma of 0.04
 C52-C55
 2.36 with sigma of 0.04
 C53-C55
 2.36 with sigma of 0.04
 C54-O4
 2.36 with sigma of 0.04
3. Rigid bond restraints
 C51, C50, C49, C48, O5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 O5A, C48A, C49A, C50A, C51A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O5 \\sim C51 \\sim C50 \\sim C49 \\sim C48: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
C51A \\sim C50A \\sim C49A \\sim C48A \\sim O5A: within 1.7A with sigma of 0.01
and sigma for terminal atoms of 0.08
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.2
Uanis(O3) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.2
5. Others
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(O5A)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(O5)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C52(H52A,H52B), C53(H53A,H53B), C60(H60A,H60B), C62(H62A,
 H62B), C63(H63A,H63B), C61(H61A,H61B), C58(H58A,H58B), C51(H51A,H51B),
 C54(H54A,H54B), C56(H56A,H56B), C59(H59A,H59B), C57(H57A,H57B), C48(H48A,H48B),
  C49(H49A,H49B), C50(H50A,H50B), C55(H55A,H55B), C51A(H51C,H51D), C50A(H50C,
 H50D), C49A(H49C,H49D), C48A(H48C,H48D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C6(H6), C2(H2), C9(H9), C8(H8)
6.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.21284(14) 1.22865(10) 1.12694(8) 0.0574(4) Uani 1 1 d . . . . .
Cl2 Cl -0.01118(15) 1.11888(10) 1.03017(9) 0.0613(4) Uani 1 1 d . . . . .
F003 F 0.3702(2) 0.72535(14) 0.90913(13) 0.0275(5) Uani 1 1 d . . . . .
F004 F 0.3758(2) 0.45323(14) 0.84252(14) 0.0288(5) Uani 1 1 d . . . . .
F005 F 0.2132(2) 0.59379(15) 0.97093(14) 0.0295(5) Uani 1 1 d . . . . .
F006 F 0.4144(2) 0.54737(15) 0.71996(14) 0.0295(5) Uani 1 1 d . . . . .
F007 F 0.0130(2) 0.72349(15) 0.60554(15) 0.0333(5) Uani 1 1 d . . . . .
F008 F 0.0957(2) 0.37116(15) 0.76861(15) 0.0348(5) Uani 1 1 d . . . . .
F009 F 0.5983(2) 0.48945(16) 0.93366(15) 0.0343(5) Uani 1 1 d . . . . .
F00A F 0.5875(2) 0.75761(16) 1.00199(15) 0.0361(6) Uani 1 1 d . . . . .
F00B F 0.0035(2) 0.49274(16) 0.69458(15) 0.0358(6) Uani 1 1 d . . . . .
F00C F -0.0724(2) 0.80691(16) 0.70041(16) 0.0358(6) Uani 1 1 d . . . . .
F00D F 0.7057(2) 0.64186(17) 1.01663(15) 0.0379(6) Uani 1 1 d . . . . .
F00E F 0.2436(2) 1.00605(15) 0.66033(17) 0.0368(6) Uani 1 1 d . . . . .
F00F F 0.1179(2) 0.48840(18) 1.06647(15) 0.0391(6) Uani 1 1 d . . . . .
F00G F 0.3883(2) 0.91172(16) 0.65709(19) 0.0408(6) Uani 1 1 d . . . . .
F00H F 0.2663(2) 1.02105(16) 0.84314(17) 0.0397(6) Uani 1 1 d . . . . .
F00I F 0.2928(3) 0.87402(17) 0.90696(16) 0.0428(6) Uani 1 1 d . . . . .
F00J F 0.0044(3) 0.26931(16) 0.86580(19) 0.0453(7) Uani 1 1 d . . . . .
F00K F 0.3662(3) 0.48334(19) 0.57183(16) 0.0465(7) Uani 1 1 d . . . . .
F00L F 0.0104(3) 0.32508(18) 1.01608(18) 0.0473(7) Uani 1 1 d . . . . .
F00M F -0.2086(2) 0.8961(2) 0.7236(2) 0.0529(8) Uani 1 1 d . . . . .
F00N F -0.0424(3) 0.4260(2) 0.54489(17) 0.0540(8) Uani 1 1 d . . . . .
Na1 Na 0.4057(4) 0.70964(16) 0.33858(14) 0.1028(14) Uani 1 1 d D . . . .
F00P F 0.1275(3) 1.1059(2) 0.8697(2) 0.0560(8) Uani 1 1 d . . . . .
F00Q F 0.1383(3) 0.4225(2) 0.48088(16) 0.0588(9) Uani 1 1 d . . . . .
F00R F 0.1618(3) 1.0329(2) 0.5069(2) 0.0623(9) Uani 1 1 d . . . . .
F00S F 0.5235(3) 0.9192(2) 0.9821(2) 0.0674(11) Uani 1 1 d . . . . .
F00T F 0.6136(2) 0.9615(2) 0.7319(3) 0.0672(11) Uani 1 1 d . . . . .
F00U F -0.1105(3) 1.0472(2) 0.8115(2) 0.0648(10) Uani 1 1 d . . . . .
N2 N 0.1733(3) 0.63727(19) 0.79460(18) 0.0213(6) Uani 1 1 d . . . . .
N1 N 0.1541(3) 0.7615(2) 0.76329(19) 0.0239(6) Uani 1 1 d . . . . .
F00X F -0.0656(3) 0.7513(2) 0.4543(2) 0.0720(12) Uani 1 1 d . . . . .
O1 O 0.6308(3) 0.7427(3) 0.5834(2) 0.0462(9) Uani 1 1 d . . . . .
F00Z F 0.6877(3) 0.9622(2) 0.8964(3) 0.0811(14) Uani 1 1 d . . . . .
O2 O 0.4801(3) 0.7056(3) 0.4741(2) 0.0563(11) Uani 1 1 d . . . . .
F011 F 0.0031(4) 0.9070(3) 0.4023(2) 0.0987(17) Uani 1 1 d . . . . .
O6 O 0.3311(5) 0.5670(3) 0.3125(2) 0.0681(13) Uani 1 1 d . . . . .
C3 C 0.2086(3) 0.7040(2) 0.7535(2) 0.0209(7) Uani 1 1 d . . . . .
C5 C 0.4136(3) 0.7372(2) 0.7331(2) 0.0223(7) Uani 1 1 d . . . . .
H5 H 0.446053 0.752533 0.789172 0.027 Uiso 1 1 calc R . . . .
C24 C 0.3632(3) 0.5888(2) 0.8659(2) 0.0221(7) Uani 1 1 d . . . . .
C25 C 0.4267(3) 0.5313(2) 0.8787(2) 0.0236(7) Uani 1 1 d . . . . .
C4 C 0.2915(3) 0.7107(2) 0.7013(2) 0.0214(7) Uani 1 1 d . . . . .
C1 C 0.0909(3) 0.6528(2) 0.8298(2) 0.0246(7) Uani 1 1 d . . . . .
H1 H 0.048645 0.616062 0.861441 0.030 Uiso 1 1 calc R . . . .
C29 C 0.4215(3) 0.6637(2) 0.9113(2) 0.0237(7) Uani 1 1 d . . . . .
C17 C 0.1582(3) 0.5140(2) 0.9402(2) 0.0261(8) Uani 1 1 d . . . . .
C18 C 0.2104(4) 0.5211(2) 0.7173(2) 0.0259(8) Uani 1 1 d . . . . .
C7 C 0.4413(3) 0.7184(2) 0.6016(2) 0.0258(7) Uani 1 1 d . . . . .
C26 C 0.5408(3) 0.5474(3) 0.9265(2) 0.0262(8) Uani 1 1 d . . . . .
C6 C 0.4886(3) 0.7414(2) 0.6837(2) 0.0239(7) Uani 1 1 d . . . . .
H6 H 0.572052 0.759835 0.705763 0.029 Uiso 1 1 calc R . . . .
C2 C 0.0805(3) 0.7286(3) 0.8118(2) 0.0268(8) Uani 1 1 d . . . . .
H2 H 0.030890 0.755124 0.829418 0.032 Uiso 1 1 calc R . . . .
C12 C 0.1544(3) 0.4913(2) 0.8615(2) 0.0241(7) Uani 1 1 d . . . . .
C9 C 0.2446(3) 0.6877(2) 0.6191(2) 0.0263(8) Uani 1 1 d . . . . .
H9 H 0.161213 0.669138 0.597055 0.032 Uiso 1 1 calc R . . . .
C23 C 0.2985(4) 0.5168(2) 0.6810(2) 0.0279(8) Uani 1 1 d . . . . .
C27 C 0.5952(3) 0.6239(3) 0.9686(2) 0.0287(8) Uani 1 1 d . . . . .
C28 C 0.5350(3) 0.6830(3) 0.9615(2) 0.0269(8) Uani 1 1 d . . . . .
C13 C 0.1007(3) 0.4065(3) 0.8403(2) 0.0280(8) Uani 1 1 d . . . . .
C8 C 0.3188(4) 0.6918(3) 0.5697(2) 0.0287(8) Uani 1 1 d . . . . .
H8 H 0.286207 0.676485 0.513602 0.034 Uiso 1 1 calc R . . . .
C36 C 0.1404(3) 0.8624(3) 0.6407(3) 0.0283(8) Uani 1 1 d . . . . .
C10 C 0.5176(4) 0.7214(3) 0.5459(3) 0.0333(9) Uani 1 1 d . . . . .
C37 C 0.0583(3) 0.8010(3) 0.5847(3) 0.0330(9) Uani 1 1 d . . . . .
C14 C 0.0513(4) 0.3505(3) 0.8901(3) 0.0332(9) Uani 1 1 d . . . . .
C19 C 0.0966(4) 0.4912(3) 0.6665(2) 0.0310(8) Uani 1 1 d . . . . .
C42 C 0.3266(3) 0.8929(2) 0.7782(3) 0.0308(9) Uani 1 1 d . . . . .
C41 C 0.1702(4) 0.9402(3) 0.6101(3) 0.0336(9) Uani 1 1 d . . . . .
C30 C 0.1050(4) 0.9066(3) 0.7712(3) 0.0294(8) Uani 1 1 d . . . . .
C15 C 0.0561(4) 0.3782(3) 0.9661(3) 0.0349(9) Uani 1 1 d . . . . .
C43 C 0.4147(4) 0.9161(3) 0.7378(3) 0.0359(10) Uani 1 1 d . . . . .
C31 C 0.1494(4) 0.9845(3) 0.8134(3) 0.0335(9) Uani 1 1 d . . . . .
C35 C -0.0179(4) 0.8805(3) 0.7432(3) 0.0337(9) Uani 1 1 d . . . . .
C16 C 0.1102(4) 0.4601(3) 0.9913(2) 0.0300(8) Uani 1 1 d . . . . .
C22 C 0.2761(4) 0.4843(3) 0.6028(3) 0.0352(9) Uani 1 1 d . . . . .
C47 C 0.3702(4) 0.8951(3) 0.8616(3) 0.0375(10) Uani 1 1 d . . . . .
C20 C 0.0713(4) 0.4572(3) 0.5888(3) 0.0399(10) Uani 1 1 d . . . . .
C21 C 0.1617(5) 0.4536(3) 0.5570(3) 0.0424(11) Uani 1 1 d . . . . .
C33 C -0.0428(5) 1.0018(3) 0.7978(3) 0.0454(12) Uani 1 1 d . . . . .
C32 C 0.0777(5) 1.0311(3) 0.8276(3) 0.0411(11) Uani 1 1 d . . . . .
C34 C -0.0907(4) 0.9265(3) 0.7550(3) 0.0406(11) Uani 1 1 d . . . . .
C40 C 0.1272(4) 0.9558(3) 0.5318(3) 0.0467(12) Uani 1 1 d . . . . .
C46 C 0.4885(5) 0.9183(3) 0.9019(3) 0.0489(14) Uani 1 1 d . . . . .
C38 C 0.0130(4) 0.8136(4) 0.5044(3) 0.0514(14) Uani 1 1 d . . . . .
C44 C 0.5347(4) 0.9412(3) 0.7756(4) 0.0487(14) Uani 1 1 d . . . . .
B1 B 0.1840(4) 0.8556(3) 0.7381(3) 0.0253(8) Uani 1 1 d . . . . .
C45 C 0.5712(4) 0.9406(3) 0.8576(4) 0.0555(16) Uani 1 1 d . . . . .
B2 B 0.2258(4) 0.5600(3) 0.8081(2) 0.0216(8) Uani 1 1 d . . . . .
C11 C 0.7120(5) 0.7479(5) 0.5330(4) 0.0616(17) Uani 1 1 d . . . . .
H11A H 0.711201 0.795133 0.499567 0.092 Uiso 1 1 calc GR . . . .
H11B H 0.687156 0.696070 0.498286 0.092 Uiso 1 1 calc GR . . . .
H11C H 0.792342 0.756037 0.567306 0.092 Uiso 1 1 calc GR . . . .
C64 C 0.1388(5) 1.1651(4) 1.0368(3) 0.0529(13) Uani 1 1 d . . . . .
H64A H 0.146406 1.199285 0.990478 0.063 Uiso 1 1 calc R . . . .
H64B H 0.176868 1.120794 1.033599 0.063 Uiso 1 1 calc R . . . .
C39 C 0.0486(5) 0.8928(4) 0.4789(3) 0.0608(17) Uani 1 1 d . . . . .
C52 C 0.2864(7) 0.7061(4) 0.1340(3) 0.0656(17) Uani 1 1 d D U . . .
H52A H 0.204728 0.669291 0.127719 0.079 Uiso 1 1 calc R . . . .
H52B H 0.337922 0.671305 0.129148 0.079 Uiso 1 1 calc R . . . .
C53 C 0.2889(7) 0.7684(4) 0.0737(4) 0.0663(17) Uani 1 1 d D U . . .
H53A H 0.347708 0.766284 0.043873 0.080 Uiso 1 1 calc R . . . .
H53B H 0.210180 0.756076 0.034565 0.080 Uiso 1 1 calc R . . . .
O3 O 0.5831(8) 0.7320(3) 0.3122(5) 0.147(3) Uani 1 1 d D U . . .
C60 C 0.3164(8) 0.5136(4) 0.3736(4) 0.0733(19) Uani 1 1 d . . . . .
H60A H 0.262645 0.526759 0.402768 0.088 Uiso 1 1 calc R . . . .
H60B H 0.393487 0.518500 0.412513 0.088 Uiso 1 1 calc R . . . .
C62 C 0.2711(8) 0.4320(5) 0.2494(5) 0.080(2) Uani 1 1 d . . . . .
H62A H 0.200736 0.393330 0.211673 0.096 Uiso 1 1 calc R . . . .
H62B H 0.343486 0.420231 0.243076 0.096 Uiso 1 1 calc R . . . .
C63 C 0.2762(12) 0.5199(5) 0.2377(4) 0.126(5) Uani 1 1 d . . . . .
H63A H 0.322040 0.541351 0.198229 0.151 Uiso 1 1 calc R . . . .
H63B H 0.195168 0.524617 0.216593 0.151 Uiso 1 1 calc R . . . .
C61 C 0.2630(13) 0.4266(5) 0.3312(6) 0.127(5) Uani 1 1 d . . . . .
H61A H 0.306695 0.388662 0.358639 0.152 Uiso 1 1 calc R . . . .
H61B H 0.179168 0.404388 0.332294 0.152 Uiso 1 1 calc R . . . .
C58 C 0.7399(9) 0.8093(6) 0.2673(6) 0.101(3) Uani 1 1 d D U . . .
H58A H 0.825083 0.814064 0.287804 0.121 Uiso 1 1 calc R . . . .
H58B H 0.733038 0.858206 0.236306 0.121 Uiso 1 1 calc R . . . .
O4 O 0.3294(10) 0.7545(4) 0.2090(3) 0.157(3) Uani 1 1 d D U . . .
O5 O 0.2736(6) 0.7576(5) 0.3706(6) 0.095(2) Uani 0.533(7) 1 d D U P A 1
C51 C 0.1501(7) 0.7305(6) 0.3284(10) 0.095(2) Uani 0.533(7) 1 d D U P A 1
H51A H 0.103353 0.693250 0.360661 0.114 Uiso 0.533(7) 1 calc R . P A 1
H51B H 0.137683 0.700199 0.275989 0.114 Uiso 0.533(7) 1 calc R . P A 1
C54 C 0.3192(13) 0.8477(6) 0.1130(6) 0.131(4) Uani 1 1 d D U . . .
H54A H 0.247221 0.862719 0.115008 0.158 Uiso 1 1 calc R . . . .
H54B H 0.366021 0.890268 0.084690 0.158 Uiso 1 1 calc R . . . .
C56 C 0.6334(12) 0.6773(6) 0.2812(7) 0.132(4) Uani 1 1 d D U . . .
H56A H 0.573606 0.623972 0.256711 0.158 Uiso 1 1 calc R . . . .
H56B H 0.698651 0.665835 0.322579 0.158 Uiso 1 1 calc R . . . .
C59 C 0.6892(10) 0.8088(7) 0.3327(7) 0.117(3) Uani 1 1 d D U . . .
H59A H 0.664919 0.859823 0.336886 0.140 Uiso 1 1 calc R . . . .
H59B H 0.745524 0.804736 0.384067 0.140 Uiso 1 1 calc R . . . .
C57 C 0.6803(13) 0.7336(8) 0.2155(8) 0.144(5) Uani 1 1 d D U . . .
H57A H 0.735475 0.712609 0.193826 0.173 Uiso 1 1 calc R . . . .
H57B H 0.614957 0.740026 0.170833 0.173 Uiso 1 1 calc R . . . .
C48 C 0.2979(10) 0.8376(8) 0.4157(7) 0.095(2) Uani 0.533(7) 1 d D U P A 1
H48A H 0.383147 0.869127 0.428733 0.114 Uiso 0.533(7) 1 calc R . P A 1
H48B H 0.272469 0.829689 0.466086 0.114 Uiso 0.533(7) 1 calc R . P A 1
C49 C 0.2228(11) 0.8821(5) 0.3560(10) 0.095(2) Uani 0.533(7) 1 d D U P A 1
H49A H 0.202343 0.924849 0.384493 0.113 Uiso 0.533(7) 1 calc R . P A 1
H49B H 0.264886 0.908913 0.316259 0.113 Uiso 0.533(7) 1 calc R . P A 1
C50 C 0.1136(10) 0.8117(7) 0.3159(10) 0.095(2) Uani 0.533(7) 1 d D U P A 1
H50A H 0.087075 0.818937 0.257713 0.114 Uiso 0.533(7) 1 calc R . P A 1
H50B H 0.048375 0.810203 0.340758 0.114 Uiso 0.533(7) 1 calc R . P A 1
C55 C 0.3906(15) 0.8426(7) 0.1954(8) 0.168(5) Uani 1 1 d D U . . .
H55A H 0.385113 0.883455 0.234799 0.201 Uiso 1 1 calc R . . . .
H55B H 0.474792 0.850706 0.197293 0.201 Uiso 1 1 calc R . . . .
C51A C 0.3349(12) 0.8873(8) 0.4309(9) 0.059(3) Uani 0.467(7) 1 d . U P A -1
H51C H 0.306094 0.852666 0.472358 0.070 Uiso 0.467(7) 1 calc R . P A -1
H51D H 0.265129 0.892138 0.389124 0.070 Uiso 0.467(7) 1 calc R . P A -1
O5A O 0.4026(7) 0.8479(5) 0.3951(5) 0.051(2) Uani 0.467(7) 1 d . U P A -1
C50A C 0.4103(13) 0.9734(9) 0.4692(9) 0.064(3) Uani 0.467(7) 1 d . U P A -1
H50C H 0.394338 0.986542 0.520568 0.077 Uiso 0.467(7) 1 calc R . P A -1
H50D H 0.401066 1.017740 0.432335 0.077 Uiso 0.467(7) 1 calc R . P A -1
C49A C 0.5389(14) 0.9574(10) 0.4828(10) 0.073(3) Uani 0.467(7) 1 d . U P A -1
H49C H 0.601844 1.010602 0.485103 0.087 Uiso 0.467(7) 1 calc R . P A -1
H49D H 0.558906 0.930213 0.533294 0.087 Uiso 0.467(7) 1 calc R . P A -1
C48A C 0.5262(10) 0.9062(7) 0.4175(8) 0.050(2) Uani 0.467(7) 1 d . U P A -1
H48C H 0.584080 0.874061 0.430450 0.060 Uiso 0.467(7) 1 calc R . P A -1
H48D H 0.540782 0.939830 0.371892 0.060 Uiso 0.467(7) 1 calc R . P 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
Cl1 C64 1.760(6) . ?
Cl2 C64 1.747(6) . ?
F003 C29 1.348(4) . ?
F004 C25 1.351(4) . ?
F005 C17 1.351(5) . ?
F006 C23 1.349(5) . ?
F007 C37 1.346(5) . ?
F008 C13 1.347(5) . ?
F009 C26 1.342(4) . ?
F00A C28 1.332(5) . ?
F00B C19 1.349(5) . ?
F00C C35 1.337(5) . ?
F00D C27 1.341(4) . ?
F00E C41 1.347(5) . ?
F00F C16 1.348(5) . ?
F00G C43 1.342(6) . ?
F00H C31 1.345(5) . ?
F00I C47 1.345(6) . ?
F00J C14 1.337(5) . ?
F00K C22 1.342(5) . ?
F00L C15 1.342(5) . ?
F00M C34 1.346(6) . ?
F00N C20 1.352(5) . ?
Na1 O2 2.289(4) . ?
Na1 O6 2.301(5) . ?
Na1 O3 2.252(8) . ?
Na1 O4 2.401(7) . ?
Na1 O5 2.178(7) . ?
Na1 O5A 2.525(9) . ?
F00P C32 1.343(6) . ?
F00Q C21 1.340(5) . ?
F00R C40 1.346(6) . ?
F00S C46 1.337(7) . ?
F00T C44 1.337(7) . ?
F00U C33 1.331(5) . ?
N2 C3 1.348(5) . ?
N2 C1 1.381(5) . ?
N2 B2 1.595(5) . ?
N1 C3 1.350(5) . ?
N1 C2 1.380(5) . ?
N1 B1 1.599(5) . ?
F00X C38 1.329(6) . ?
O1 C10 1.312(5) . ?
O1 C11 1.459(5) . ?
F00Z C45 1.351(5) . ?
O2 C10 1.205(6) . ?
F011 C39 1.345(6) . ?
O6 C60 1.395(7) . ?
O6 C63 1.411(8) . ?
C3 C4 1.496(5) . ?
C5 C4 1.389(5) . ?
C5 C6 1.387(5) . ?
C24 C25 1.385(5) . ?
C24 C29 1.379(5) . ?
C24 B2 1.653(5) . ?
C25 C26 1.377(5) . ?
C4 C9 1.394(5) . ?
C1 C2 1.341(5) . ?
C29 C28 1.382(5) . ?
C17 C12 1.392(5) . ?
C17 C16 1.377(6) . ?
C18 C23 1.392(6) . ?
C18 C19 1.391(6) . ?
C18 B2 1.638(5) . ?
C7 C6 1.391(5) . ?
C7 C8 1.394(5) . ?
C7 C10 1.488(6) . ?
C26 C27 1.370(6) . ?
C12 C13 1.389(6) . ?
C12 B2 1.661(6) . ?
C9 C8 1.379(5) . ?
C23 C22 1.382(6) . ?
C27 C28 1.381(6) . ?
C13 C14 1.385(6) . ?
C36 C37 1.383(6) . ?
C36 C41 1.391(6) . ?
C36 B1 1.641(6) . ?
C37 C38 1.393(6) . ?
C14 C15 1.370(7) . ?
C19 C20 1.378(6) . ?
C42 C43 1.389(6) . ?
C42 C47 1.396(7) . ?
C42 B1 1.634(6) . ?
C41 C40 1.371(7) . ?
C30 C31 1.386(6) . ?
C30 C35 1.390(6) . ?
C30 B1 1.654(6) . ?
C15 C16 1.358(7) . ?
C43 C44 1.384(6) . ?
C31 C32 1.391(6) . ?
C35 C34 1.382(6) . ?
C22 C21 1.368(7) . ?
C47 C46 1.376(6) . ?
C20 C21 1.365(7) . ?
C33 C32 1.369(8) . ?
C33 C34 1.355(8) . ?
C40 C39 1.358(8) . ?
C46 C45 1.384(9) . ?
C38 C39 1.382(8) . ?
C44 C45 1.369(9) . ?
C52 C53 1.473(8) . ?
C52 O4 1.418(7) . ?
C53 C54 1.397(10) . ?
O3 C56 1.411(10) . ?
O3 C59 1.509(10) . ?
C60 C61 1.515(11) . ?
C62 C63 1.474(12) . ?
C62 C61 1.436(12) . ?
C58 C59 1.414(11) . ?
C58 C57 1.441(12) . ?
O4 C55 1.501(12) . ?
O5 C51 1.437(8) . ?
O5 C48 1.463(8) . ?
O5 O5A 1.803(12) . ?
C51 C50 1.548(8) . ?
C54 C55 1.483(13) . ?
C56 C57 1.586(13) . ?
C48 C49 1.539(9) . ?
C48 C51A 0.832(15) . ?
C48 O5A 1.375(16) . ?
C49 C50 1.509(8) . ?
C49 C51A 1.608(19) . ?
C51A O5A 1.439(15) . ?
C51A C50A 1.515(18) . ?
O5A C48A 1.498(14) . ?
C50A C49A 1.63(2) . ?
C49A C48A 1.36(2) . ?

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
O2 Na1 O6 95.09(19) . . ?
O2 Na1 O4 163.1(2) . . ?
O2 Na1 O5A 77.3(2) . . ?
O6 Na1 O4 100.5(2) . . ?
O6 Na1 O5A 152.2(3) . . ?
O3 Na1 O2 93.8(3) . . ?
O3 Na1 O6 100.5(2) . . ?
O3 Na1 O4 89.8(4) . . ?
O3 Na1 O5A 106.6(3) . . ?
O4 Na1 O5A 85.8(3) . . ?
O5 Na1 O2 86.0(3) . . ?
O5 Na1 O6 109.2(3) . . ?
O5 Na1 O3 150.2(3) . . ?
O5 Na1 O4 82.7(4) . . ?
O5 Na1 O5A 44.3(3) . . ?
C3 N2 C1 106.4(3) . . ?
C3 N2 B2 127.1(3) . . ?
C1 N2 B2 126.2(3) . . ?
C3 N1 C2 106.4(3) . . ?
C3 N1 B1 127.5(3) . . ?
C2 N1 B1 125.3(3) . . ?
C10 O1 C11 116.3(4) . . ?
C10 O2 Na1 165.4(4) . . ?
C60 O6 Na1 122.0(4) . . ?
C60 O6 C63 108.4(5) . . ?
C63 O6 Na1 128.8(4) . . ?
N2 C3 N1 110.3(3) . . ?
N2 C3 C4 124.3(3) . . ?
N1 C3 C4 125.3(3) . . ?
C6 C5 C4 120.6(3) . . ?
C25 C24 B2 119.4(3) . . ?
C29 C24 C25 113.4(3) . . ?
C29 C24 B2 126.8(3) . . ?
F004 C25 C24 119.3(3) . . ?
F004 C25 C26 116.0(3) . . ?
C26 C25 C24 124.8(4) . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 C9 119.4(3) . . ?
C9 C4 C3 118.9(3) . . ?
C2 C1 N2 108.4(3) . . ?
F003 C29 C24 121.3(3) . . ?
F003 C29 C28 114.4(3) . . ?
C24 C29 C28 124.3(3) . . ?
F005 C17 C12 119.6(3) . . ?
F005 C17 C16 115.9(3) . . ?
C16 C17 C12 124.6(4) . . ?
C23 C18 B2 128.3(3) . . ?
C19 C18 C23 113.4(4) . . ?
C19 C18 B2 118.2(3) . . ?
C6 C7 C8 119.7(3) . . ?
C6 C7 C10 122.0(4) . . ?
C8 C7 C10 118.3(4) . . ?
F009 C26 C25 121.4(4) . . ?
F009 C26 C27 119.7(3) . . ?
C27 C26 C25 118.9(3) . . ?
C5 C6 C7 119.8(3) . . ?
C1 C2 N1 108.4(3) . . ?
C17 C12 B2 120.2(3) . . ?
C13 C12 C17 112.7(4) . . ?
C13 C12 B2 126.6(3) . . ?
C8 C9 C4 120.3(3) . . ?
F006 C23 C18 121.5(3) . . ?
F006 C23 C22 114.8(4) . . ?
C22 C23 C18 123.7(4) . . ?
F00D C27 C26 120.9(4) . . ?
F00D C27 C28 119.8(4) . . ?
C26 C27 C28 119.3(3) . . ?
F00A C28 C29 121.3(3) . . ?
F00A C28 C27 119.6(3) . . ?
C27 C28 C29 119.1(4) . . ?
F008 C13 C12 121.7(4) . . ?
F008 C13 C14 114.0(4) . . ?
C14 C13 C12 124.2(4) . . ?
C9 C8 C7 120.2(4) . . ?
C37 C36 C41 113.3(4) . . ?
C37 C36 B1 126.6(4) . . ?
C41 C36 B1 119.1(4) . . ?
O1 C10 C7 112.8(4) . . ?
O2 C10 O1 123.3(4) . . ?
O2 C10 C7 123.9(4) . . ?
F007 C37 C36 121.2(4) . . ?
F007 C37 C38 114.7(4) . . ?
C36 C37 C38 124.1(4) . . ?
F00J C14 C13 120.4(4) . . ?
F00J C14 C15 120.0(4) . . ?
C15 C14 C13 119.5(4) . . ?
F00B C19 C18 119.1(4) . . ?
F00B C19 C20 116.7(4) . . ?
C20 C19 C18 124.1(4) . . ?
C43 C42 C47 113.7(4) . . ?
C43 C42 B1 127.1(4) . . ?
C47 C42 B1 118.9(4) . . ?
F00E C41 C36 118.7(4) . . ?
F00E C41 C40 116.6(4) . . ?
C40 C41 C36 124.7(4) . . ?
C31 C30 C35 113.4(4) . . ?
C31 C30 B1 125.5(4) . . ?
C35 C30 B1 119.9(4) . . ?
F00L C15 C14 120.8(4) . . ?
F00L C15 C16 120.1(4) . . ?
C16 C15 C14 119.1(4) . . ?
F00G C43 C42 121.4(4) . . ?
F00G C43 C44 114.5(4) . . ?
C44 C43 C42 124.1(5) . . ?
F00H C31 C30 121.9(4) . . ?
F00H C31 C32 114.9(4) . . ?
C30 C31 C32 123.2(4) . . ?
F00C C35 C30 119.7(4) . . ?
F00C C35 C34 115.8(4) . . ?
C34 C35 C30 124.5(4) . . ?
F00F C16 C17 120.0(4) . . ?
F00F C16 C15 120.2(4) . . ?
C15 C16 C17 119.8(4) . . ?
F00K C22 C23 120.1(4) . . ?
F00K C22 C21 120.2(4) . . ?
C21 C22 C23 119.7(4) . . ?
F00I C47 C42 118.9(4) . . ?
F00I C47 C46 116.7(5) . . ?
C46 C47 C42 124.5(5) . . ?
F00N C20 C19 120.2(4) . . ?
F00N C20 C21 120.3(4) . . ?
C21 C20 C19 119.5(4) . . ?
F00Q C21 C22 120.5(5) . . ?
F00Q C21 C20 120.1(5) . . ?
C20 C21 C22 119.4(4) . . ?
F00U C33 C32 119.8(5) . . ?
F00U C33 C34 121.3(5) . . ?
C34 C33 C32 118.8(4) . . ?
F00P C32 C31 119.6(5) . . ?
F00P C32 C33 120.0(4) . . ?
C33 C32 C31 120.4(5) . . ?
F00M C34 C35 119.6(5) . . ?
F00M C34 C33 120.6(4) . . ?
C33 C34 C35 119.7(5) . . ?
F00R C40 C41 120.8(5) . . ?
F00R C40 C39 119.6(5) . . ?
C39 C40 C41 119.6(5) . . ?
F00S C46 C47 121.1(6) . . ?
F00S C46 C45 120.3(5) . . ?
C47 C46 C45 118.6(5) . . ?
F00X C38 C37 120.4(5) . . ?
F00X C38 C39 120.9(5) . . ?
C39 C38 C37 118.7(5) . . ?
F00T C44 C43 120.1(6) . . ?
F00T C44 C45 120.7(5) . . ?
C45 C44 C43 119.1(5) . . ?
N1 B1 C36 113.3(3) . . ?
N1 B1 C42 103.2(3) . . ?
N1 B1 C30 110.7(3) . . ?
C36 B1 C30 100.8(3) . . ?
C42 B1 C36 115.3(3) . . ?
C42 B1 C30 113.8(3) . . ?
F00Z C45 C46 119.1(6) . . ?
F00Z C45 C44 120.9(6) . . ?
C44 C45 C46 120.0(4) . . ?
N2 B2 C24 111.3(3) . . ?
N2 B2 C18 104.8(3) . . ?
N2 B2 C12 110.8(3) . . ?
C24 B2 C12 102.7(3) . . ?
C18 B2 C24 114.8(3) . . ?
C18 B2 C12 112.7(3) . . ?
Cl2 C64 Cl1 112.1(3) . . ?
F011 C39 C40 120.7(5) . . ?
F011 C39 C38 119.7(5) . . ?
C40 C39 C38 119.6(5) . . ?
O4 C52 C53 104.3(5) . . ?
C54 C53 C52 108.9(6) . . ?
C56 O3 Na1 131.3(6) . . ?
C56 O3 C59 99.1(8) . . ?
C59 O3 Na1 129.2(5) . . ?
O6 C60 C61 105.2(6) . . ?
C61 C62 C63 101.2(7) . . ?
O6 C63 C62 108.5(7) . . ?
C62 C61 C60 108.0(7) . . ?
C59 C58 C57 110.0(9) . . ?
C52 O4 Na1 127.2(5) . . ?
C52 O4 C55 108.7(7) . . ?
C55 O4 Na1 115.2(6) . . ?
C51 O5 Na1 123.3(6) . . ?
C51 O5 C48 108.1(6) . . ?
C51 O5 O5A 142.8(7) . . ?
C48 O5 Na1 125.5(6) . . ?
C48 O5 O5A 48.4(6) . . ?
O5A O5 Na1 78.1(4) . . ?
O5 C51 C50 105.0(6) . . ?
C53 C54 C55 105.8(8) . . ?
O3 C56 C57 98.3(7) . . ?
C58 C59 O3 103.6(8) . . ?
C58 C57 C56 97.2(9) . . ?
O5 C48 C49 102.2(6) . . ?
C51A C48 O5 154.9(19) . . ?
C51A C48 C49 79.3(15) . . ?
C51A C48 O5A 77.0(15) . . ?
O5A C48 O5 78.8(7) . . ?
O5A C48 C49 108.2(13) . . ?
C48 C49 C51A 30.5(6) . . ?
C50 C49 C48 103.0(6) . . ?
C50 C49 C51A 132.9(9) . . ?
C49 C50 C51 106.0(5) . . ?
C54 C55 O4 99.7(9) . . ?
C48 C51A C49 70.1(12) . . ?
C48 C51A O5A 68.7(13) . . ?
C48 C51A C50A 172(2) . . ?
O5A C51A C49 101.5(11) . . ?
O5A C51A C50A 110.3(11) . . ?
C50A C51A C49 117.4(12) . . ?
O5 O5A Na1 57.6(3) . . ?
C48 O5A Na1 109.4(6) . . ?
C48 O5A O5 52.8(5) . . ?
C48 O5A C51A 34.3(6) . . ?
C48 O5A C48A 138.4(8) . . ?
C51A O5A Na1 143.6(7) . . ?
C51A O5A O5 86.9(7) . . ?
C51A O5A C48A 105.4(9) . . ?
C48A O5A Na1 108.9(6) . . ?
C48A O5A O5 165.3(8) . . ?
C51A C50A C49A 97.5(11) . . ?
C48A C49A C50A 104.3(12) . . ?
C49A C48A O5A 108.6(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT097_solve_mz_a          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.93 eA-3  
RESPONSE: This is due to highly disordered THF molecules. The disorder was
attempted to be modeled, but this was unsuccessful
;
_vrf_PLAT220_solve_mz_a          
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio 
RESPONSE: This is due to highly disordered THF molecules. The disorder was
attempted to be modeled, but this was unsuccessful
;
_vrf_PLAT241_solve_mz_a          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C63 Check 
RESPONSE: This is due to highly disordered THF molecules. The disorder was
attempted to be modeled, but this was unsuccessful
;
_vrf_PLAT971_solve_mz_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From C51             2.98 eA-3  
RESPONSE: This is due to highly disordered THF molecules. The disorder was
attempted to be modeled, but this was unsuccessful
;
_vrf_PLAT975_solve_mz_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From O3              1.52 eA-3  
RESPONSE: This is due to highly disordered THF molecules. The disorder was
attempted to be modeled, but this was unsuccessful
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5627_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919833'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H46 Au N2, C49 H9 B2 F30 N2'
_chemical_formula_sum            'C82 H55 Au B2 F30 N4'
_chemical_formula_weight         1884.88
_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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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                   12.0598(9)
_cell_length_b                   17.1612(12)
_cell_length_c                   20.1955(13)
_cell_angle_alpha                107.7650(10)
_cell_angle_beta                 90.9750(10)
_cell_angle_gamma                100.5980(10)
_cell_volume                     3900.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.613
_cell_measurement_theta_min      2.336
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0539 before and 0.0418 after correction. The Ratio of minimum to maximum transmission is 0.8725. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69473
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         1.062
_diffrn_ambient_temperature      100.09
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15278
_reflns_number_total             19046
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.956
_refine_diff_density_min         -2.461
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         19046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.058
_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)+(0.0511P)²+14.8889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1310
_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:
 C71(H71), C59(H59), C74(H74), C62(H62)
2.b Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B), C81(H81A,H81B)
2.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C2(H2), C9(H9), C50(H50), C10(H10), C5(H5), C12(H12), C3(H3),
 C4(H4), C51(H51), C11(H11), C57(H57), C56(H56), C55(H55), C67(H67), C69(H69),
 C68(H68)
2.d Idealised Me refined as rotating group:
 C72(H72A,H72B,H72C), C60(H60A,H60B,H60C), C73(H73A,H73B,H73C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C64(H64A,
 H64B,H64C), C76(H76A,H76B,H76C), C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.27990(2) 0.21854(2) 0.20845(2) 0.03116(7) Uani 1 1 d . . . . .
F16 F 0.77786(19) 0.08557(14) 0.61934(12) 0.0184(5) Uani 1 1 d . . . . .
F15 F 0.58619(19) 0.39196(14) 0.78995(11) 0.0175(5) Uani 1 1 d . . . . .
F4 F 0.5852(2) 0.54628(17) 1.06656(12) 0.0255(6) Uani 1 1 d . . . . .
F30 F 0.9628(2) 0.15383(16) 0.75762(12) 0.0229(5) Uani 1 1 d . . . . .
F26 F 1.0366(2) 0.14618(15) 0.52643(11) 0.0197(5) Uani 1 1 d . . . . .
F5 F 0.6026(2) 0.39052(15) 0.99735(12) 0.0217(5) Uani 1 1 d . . . . .
F11 F 0.5542(2) 0.19259(16) 0.91111(13) 0.0259(5) Uani 1 1 d . . . . .
F25 F 1.1956(2) 0.26117(16) 0.61306(14) 0.0248(5) Uani 1 1 d . . . . .
F1 F 0.8225(2) 0.48964(15) 0.83712(12) 0.0244(5) Uani 1 1 d . . . . .
F21 F 0.8893(2) 0.40303(15) 0.66174(15) 0.0278(6) Uani 1 1 d . . . . .
F27 F 1.1403(2) 0.01973(17) 0.51450(13) 0.0289(6) Uani 1 1 d . . . . .
F17 F 0.6196(2) 0.01281(15) 0.51602(15) 0.0290(6) Uani 1 1 d . . . . .
F6 F 0.8215(2) 0.39638(18) 1.03108(13) 0.0317(6) Uani 1 1 d . . . . .
F14 F 0.3698(2) 0.33567(17) 0.74283(14) 0.0287(6) Uani 1 1 d . . . . .
F10 F 0.7406(2) 0.15907(15) 0.82947(12) 0.0238(5) Uani 1 1 d . . . . .
F29 F 1.0680(2) 0.02950(18) 0.74448(14) 0.0323(6) Uani 1 1 d . . . . .
F20 F 0.8785(2) 0.30943(17) 0.52616(14) 0.0305(6) Uani 1 1 d . . . . .
F3 F 0.6856(2) 0.67519(17) 1.02211(15) 0.0346(7) Uani 1 1 d . . . . .
F18 F 0.5859(2) 0.08657(19) 0.41729(14) 0.0370(7) Uani 1 1 d . . . . .
F28 F 1.1587(3) -0.04092(18) 0.62380(16) 0.0371(7) Uani 1 1 d . . . . .
F2 F 0.8052(3) 0.64311(16) 0.90719(15) 0.0356(7) Uani 1 1 d . . . . .
F19 F 0.7210(3) 0.2351(2) 0.42540(15) 0.0422(8) Uani 1 1 d . . . . .
F12 F 0.3403(2) 0.13973(18) 0.86506(17) 0.0377(7) Uani 1 1 d . . . . .
F24 F 1.3225(2) 0.3955(2) 0.59966(18) 0.0435(8) Uani 1 1 d . . . . .
F13 F 0.2449(2) 0.20512(19) 0.77691(18) 0.0413(8) Uani 1 1 d . . . . .
F22 F 1.0230(3) 0.53990(18) 0.6532(2) 0.0493(9) Uani 1 1 d . . . . .
F7 F 0.9176(3) 0.3116(3) 1.09469(16) 0.0562(10) Uani 1 1 d . . . . .
N3 N 0.8967(3) 0.27779(19) 0.72032(15) 0.0116(6) Uani 1 1 d . . . . .
F23 F 1.2413(3) 0.5384(2) 0.6207(2) 0.0571(10) Uani 1 1 d . . . . .
N4 N 0.8026(3) 0.3221(2) 0.81461(15) 0.0130(6) Uani 1 1 d . . . . .
N1 N 0.4093(3) 0.2974(2) 0.34901(18) 0.0200(7) Uani 1 1 d . . . . .
F9 F 0.8415(3) 0.0757(2) 0.89441(18) 0.0521(9) Uani 1 1 d . . . . .
N2 N 0.5198(3) 0.2580(2) 0.2690(2) 0.0246(8) Uani 1 1 d . . . . .
F8 F 0.9325(4) 0.1499(3) 1.0283(2) 0.0669(11) Uani 1 1 d . . . . .
C7 C 0.7943(3) 0.2794(2) 0.74605(18) 0.0117(7) Uani 1 1 d . . . . .
C8 C 0.6847(3) 0.2424(2) 0.70292(18) 0.0114(7) Uani 1 1 d . . . . .
C1 C 0.9184(3) 0.3505(2) 0.83448(19) 0.0153(7) Uani 1 1 d . . . . .
C38 C 1.0004(3) 0.1620(2) 0.64425(19) 0.0128(7) Uani 1 1 d . . . . .
C19 C 0.5154(4) 0.2290(3) 0.8670(2) 0.0200(8) Uani 1 1 d . . . . .
C28 C 0.6446(3) 0.5318(3) 1.0099(2) 0.0207(9) Uani 1 1 d . . . . .
C14 C 0.5850(3) 0.2918(2) 0.84853(19) 0.0139(7) Uani 1 1 d . . . . .
C44 C 0.8372(3) 0.2034(2) 0.58166(18) 0.0129(7) Uani 1 1 d . . . . .
C13 C 0.6215(3) 0.1655(2) 0.70240(19) 0.0151(7) Uani 1 1 d . . . . .
H13 H 0.6483 0.1353 0.7296 0.018 Uiso 1 1 calc R . . . .
C6 C 0.9768(3) 0.3218(2) 0.77662(19) 0.0144(7) Uani 1 1 d . . . . .
C2 C 0.9747(3) 0.4001(3) 0.8986(2) 0.0219(9) Uani 1 1 d . . . . .
H2 H 0.9343 0.4221 0.9377 0.026 Uiso 1 1 calc R . . . .
C9 C 0.6446(3) 0.2857(2) 0.6625(2) 0.0162(8) Uani 1 1 d . . . . .
H9 H 0.6874 0.3378 0.6621 0.019 Uiso 1 1 calc R . . . .
C43 C 1.0443(3) 0.1206(2) 0.5830(2) 0.0159(8) Uani 1 1 d . . . . .
C50 C 0.5166(4) 0.3150(3) 0.3812(2) 0.0266(10) Uani 1 1 d . . . . .
H50 H 0.5375 0.3397 0.4297 0.032 Uiso 1 1 calc R . . . .
C32 C 1.0310(3) 0.3216(2) 0.6349(2) 0.0158(7) Uani 1 1 d . . . . .
C52 C 0.4102(4) 0.2614(3) 0.2794(2) 0.0217(9) Uani 1 1 d . . . . .
C10 C 0.5421(3) 0.2527(3) 0.6229(2) 0.0192(8) Uani 1 1 d . . . . .
H10 H 0.5148 0.2828 0.5958 0.023 Uiso 1 1 calc R . . . .
C45 C 0.7665(3) 0.1265(2) 0.57313(19) 0.0140(7) Uani 1 1 d . . . . .
C15 C 0.5289(3) 0.3268(2) 0.80789(19) 0.0148(7) Uani 1 1 d . . . . .
C26 C 0.7194(3) 0.4311(3) 0.91606(19) 0.0165(8) Uani 1 1 d . . . . .
C5 C 1.0951(3) 0.3351(3) 0.7820(2) 0.0187(8) Uani 1 1 d . . . . .
H5 H 1.1356 0.3127 0.7430 0.022 Uiso 1 1 calc R . . . .
C31 C 0.7662(3) 0.4993(3) 0.8952(2) 0.0187(8) Uani 1 1 d . . . . .
C20 C 0.7723(3) 0.2828(3) 0.9255(2) 0.0201(8) Uani 1 1 d . . . . .
C12 C 0.5193(3) 0.1330(3) 0.6621(2) 0.0184(8) Uani 1 1 d . . . . .
H12 H 0.4765 0.0806 0.6618 0.022 Uiso 1 1 calc R . . . .
C47 C 0.6664(4) 0.1239(3) 0.4702(2) 0.0222(9) Uani 1 1 d . . . . .
C37 C 0.9965(4) 0.3972(3) 0.6459(2) 0.0223(9) Uani 1 1 d . . . . .
C49 C 0.8172(3) 0.2364(3) 0.5288(2) 0.0182(8) Uani 1 1 d . . . . .
C39 C 1.0086(3) 0.1263(2) 0.6966(2) 0.0169(8) Uani 1 1 d . . . . .
C46 C 0.6824(3) 0.0874(3) 0.5199(2) 0.0196(8) Uani 1 1 d . . . . .
C42 C 1.0981(3) 0.0547(3) 0.5754(2) 0.0201(8) Uani 1 1 d . . . . .
C16 C 0.4172(3) 0.2995(3) 0.7832(2) 0.0201(8) Uani 1 1 d . . . . .
C27 C 0.6567(3) 0.4521(3) 0.9741(2) 0.0167(8) Uani 1 1 d . . . . .
C33 C 1.1440(4) 0.3262(3) 0.6202(2) 0.0211(8) Uani 1 1 d . . . . .
C29 C 0.6956(4) 0.5966(3) 0.9879(2) 0.0236(9) Uani 1 1 d . . . . .
C48 C 0.7342(4) 0.1986(3) 0.4746(2) 0.0245(9) Uani 1 1 d . . . . .
C3 C 1.0909(4) 0.4157(3) 0.9029(2) 0.0247(9) Uani 1 1 d . . . . .
H3 H 1.1316 0.4503 0.9456 0.030 Uiso 1 1 calc R . . . .
C4 C 1.1507(3) 0.3819(3) 0.8458(2) 0.0226(9) Uani 1 1 d . . . . .
H4 H 1.2310 0.3914 0.8511 0.027 Uiso 1 1 calc R . . . .
C40 C 1.0622(4) 0.0599(3) 0.6912(2) 0.0223(9) Uani 1 1 d . . . . .
C58 C 0.2368(4) 0.2511(3) 0.3998(2) 0.0249(9) Uani 1 1 d . . . . .
C53 C 0.3079(4) 0.3150(3) 0.3826(2) 0.0220(9) Uani 1 1 d . . . . .
C35 C 1.1745(4) 0.4690(3) 0.6258(3) 0.0356(12) Uani 1 1 d . . . . .
C51 C 0.5857(4) 0.2909(3) 0.3311(3) 0.0288(10) Uani 1 1 d . . . . .
H51 H 0.6652 0.2956 0.3373 0.035 Uiso 1 1 calc R . . . .
C21 C 0.8203(4) 0.3164(3) 0.9938(2) 0.0265(10) Uani 1 1 d . . . . .
C65 C 0.5591(4) 0.2260(3) 0.2006(3) 0.0299(10) Uani 1 1 d . . . . .
C17 C 0.3537(3) 0.2343(3) 0.8010(2) 0.0252(10) Uani 1 1 d . . . . .
C30 C 0.7562(4) 0.5805(3) 0.9300(2) 0.0245(9) Uani 1 1 d . . . . .
C25 C 0.7842(4) 0.2007(3) 0.8956(2) 0.0239(9) Uani 1 1 d . . . . .
C34 C 1.2139(4) 0.3970(3) 0.6151(3) 0.0297(10) Uani 1 1 d . . . . .
C41 C 1.1077(4) 0.0238(3) 0.6300(2) 0.0230(9) Uani 1 1 d . . . . .
C11 C 0.4794(3) 0.1764(3) 0.6223(2) 0.0203(8) Uani 1 1 d . . . . .
H11 H 0.4094 0.1539 0.5948 0.024 Uiso 1 1 calc R . . . .
C54 C 0.2841(4) 0.3941(3) 0.3939(2) 0.0288(10) Uani 1 1 d . . . . .
C66 C 0.5767(4) 0.2803(3) 0.1602(3) 0.0309(10) Uani 1 1 d . . . . .
C18 C 0.4029(4) 0.2003(3) 0.8441(2) 0.0249(9) Uani 1 1 d . . . . .
C57 C 0.1387(4) 0.2699(3) 0.4303(3) 0.0344(11) Uani 1 1 d . . . . .
H57 H 0.0879 0.2284 0.4428 0.041 Uiso 1 1 calc R . . . .
C36 C 1.0642(4) 0.4694(3) 0.6423(3) 0.0336(11) Uani 1 1 d . . . . .
C71 C 0.5681(4) 0.3715(3) 0.1888(3) 0.0313(11) Uani 1 1 d . . . . .
H71 H 0.5477 0.3826 0.2381 0.038 Uiso 1 1 calc R . . . .
C72 C 0.6817(5) 0.4283(4) 0.1890(3) 0.0429(13) Uani 1 1 d . . . . .
H72A H 0.7408 0.4124 0.2132 0.064 Uiso 1 1 calc GR . . . .
H72B H 0.6770 0.4864 0.2132 0.064 Uiso 1 1 calc GR . . . .
H72C H 0.7001 0.4224 0.1409 0.064 Uiso 1 1 calc GR . . . .
B1 B 0.7182(4) 0.3315(3) 0.8764(2) 0.0153(8) Uani 1 1 d . . . . .
C59 C 0.2687(4) 0.1668(3) 0.3879(3) 0.0289(10) Uani 1 1 d . . . . .
H59 H 0.3260 0.1604 0.3524 0.035 Uiso 1 1 calc R . . . .
C22 C 0.8744(5) 0.2738(4) 1.0283(3) 0.0410(13) Uani 1 1 d . . . . .
C56 C 0.1141(5) 0.3486(4) 0.4427(3) 0.0393(12) Uani 1 1 d . . . . .
H56 H 0.0467 0.3603 0.4638 0.047 Uiso 1 1 calc R . . . .
B2 B 0.9398(4) 0.2409(3) 0.6448(2) 0.0126(8) Uani 1 1 d . . . . .
C55 C 0.1848(5) 0.4097(3) 0.4251(3) 0.0359(12) Uani 1 1 d . . . . .
H55 H 0.1662 0.4632 0.4341 0.043 Uiso 1 1 calc R . . . .
C74 C 0.5558(6) 0.0881(4) 0.2246(3) 0.0485(15) Uani 1 1 d . . . . .
H74 H 0.5314 0.1210 0.2700 0.058 Uiso 1 1 calc R . . . .
C70 C 0.5729(5) 0.1437(3) 0.1782(3) 0.0417(13) Uani 1 1 d . . . . .
C62 C 0.3613(5) 0.4617(3) 0.3728(3) 0.0406(13) Uani 1 1 d . . . . .
H62 H 0.4349 0.4433 0.3625 0.049 Uiso 1 1 calc R . . . .
C60 C 0.3227(5) 0.1629(3) 0.4554(3) 0.0371(12) Uani 1 1 d . . . . .
H60A H 0.3887 0.2085 0.4719 0.056 Uiso 1 1 calc GR . . . .
H60B H 0.3464 0.1093 0.4467 0.056 Uiso 1 1 calc GR . . . .
H60C H 0.2675 0.1685 0.4908 0.056 Uiso 1 1 calc GR . . . .
C73 C 0.4752(5) 0.3905(3) 0.1478(3) 0.0375(12) Uani 1 1 d . . . . .
H73A H 0.4915 0.3776 0.0987 0.056 Uiso 1 1 calc GR . . . .
H73B H 0.4719 0.4498 0.1668 0.056 Uiso 1 1 calc GR . . . .
H73C H 0.4023 0.3564 0.1516 0.056 Uiso 1 1 calc GR . . . .
C80 C 0.1718(6) 0.1696(4) 0.1095(3) 0.0488(15) Uani 1 1 d . . . . .
C23 C 0.8832(5) 0.1930(4) 0.9953(3) 0.0430(13) Uani 1 1 d . . . . .
C24 C 0.8365(5) 0.1553(3) 0.9277(3) 0.0362(12) Uani 1 1 d . . . . .
C61 C 0.1674(5) 0.0956(3) 0.3602(3) 0.0441(14) Uani 1 1 d . . . . .
H61A H 0.1148 0.0962 0.3968 0.066 Uiso 1 1 calc GR . . . .
H61B H 0.1931 0.0423 0.3464 0.066 Uiso 1 1 calc GR . . . .
H61C H 0.1290 0.1022 0.3198 0.066 Uiso 1 1 calc GR . . . .
C63 C 0.3118(6) 0.4699(4) 0.3059(3) 0.0488(16) Uani 1 1 d . . . . .
H63A H 0.3017 0.4161 0.2688 0.073 Uiso 1 1 calc GR . . . .
H63B H 0.3634 0.5123 0.2919 0.073 Uiso 1 1 calc GR . . . .
H63C H 0.2384 0.4865 0.3139 0.073 Uiso 1 1 calc GR . . . .
C67 C 0.6056(5) 0.2461(4) 0.0926(3) 0.0420(13) Uani 1 1 d . . . . .
H67 H 0.6178 0.2801 0.0631 0.050 Uiso 1 1 calc R . . . .
C79 C 0.1064(5) 0.1746(4) 0.1553(3) 0.0512(16) Uani 1 1 d . . . . .
C75 C 0.6692(7) 0.0635(4) 0.2399(4) 0.0636(19) Uani 1 1 d . . . . .
H75A H 0.6968 0.0334 0.1959 0.095 Uiso 1 1 calc GR . . . .
H75B H 0.6567 0.0274 0.2696 0.095 Uiso 1 1 calc GR . . . .
H75C H 0.7253 0.1140 0.2638 0.095 Uiso 1 1 calc GR . . . .
C69 C 0.6036(6) 0.1140(4) 0.1099(3) 0.0527(17) Uani 1 1 d . . . . .
H69 H 0.6154 0.0584 0.0924 0.063 Uiso 1 1 calc R . . . .
C68 C 0.6170(6) 0.1644(4) 0.0674(3) 0.0527(16) Uani 1 1 d . . . . .
H68 H 0.6342 0.1422 0.0204 0.063 Uiso 1 1 calc R . . . .
C78 C 0.0098(6) 0.1783(6) 0.1984(4) 0.065(2) Uani 1 1 d . . . . .
H78A H 0.0121 0.1411 0.2273 0.079 Uiso 1 1 calc R . . . .
H78B H -0.0609 0.1567 0.1675 0.079 Uiso 1 1 calc R . . . .
C81 C 0.2290(6) 0.1567(4) 0.0433(3) 0.0545(16) Uani 1 1 d . . . . .
H81A H 0.1707 0.1421 0.0040 0.065 Uiso 1 1 calc R . . . .
H81B H 0.2789 0.2100 0.0447 0.065 Uiso 1 1 calc R . . . .
C77 C 0.0065(8) 0.2651(7) 0.2461(4) 0.090(3) Uani 1 1 d . . . . .
H77A H 0.0145 0.3041 0.2189 0.135 Uiso 1 1 calc GR . . . .
H77B H 0.0687 0.2829 0.2826 0.135 Uiso 1 1 calc GR . . . .
H77C H -0.0658 0.2645 0.2675 0.135 Uiso 1 1 calc GR . . . .
C64 C 0.3864(7) 0.5449(4) 0.4304(4) 0.070(2) Uani 1 1 d . . . . .
H64A H 0.3164 0.5662 0.4401 0.105 Uiso 1 1 calc GR . . . .
H64B H 0.4414 0.5848 0.4157 0.105 Uiso 1 1 calc GR . . . .
H64C H 0.4177 0.5374 0.4727 0.105 Uiso 1 1 calc GR . . . .
C76 C 0.4649(8) 0.0125(5) 0.1934(5) 0.076(2) Uani 1 1 d . . . . .
H76A H 0.3928 0.0298 0.1890 0.114 Uiso 1 1 calc GR . . . .
H76B H 0.4583 -0.0230 0.2236 0.114 Uiso 1 1 calc GR . . . .
H76C H 0.4842 -0.0187 0.1472 0.114 Uiso 1 1 calc GR . . . .
C82 C 0.2959(9) 0.0920(6) 0.0299(5) 0.090(3) Uani 1 1 d . . . . .
H82A H 0.3217 0.0816 -0.0172 0.135 Uiso 1 1 calc GR . . . .
H82B H 0.2495 0.0406 0.0338 0.135 Uiso 1 1 calc GR . . . .
H82C H 0.3616 0.1103 0.0641 0.135 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
Au1 C52 1.980(4) . ?
Au1 C80 2.210(6) . ?
Au1 C79 2.224(6) . ?
F16 C45 1.347(4) . ?
F15 C15 1.354(4) . ?
F4 C28 1.342(4) . ?
F30 C39 1.345(4) . ?
F26 C43 1.350(4) . ?
F5 C27 1.351(5) . ?
F11 C19 1.354(5) . ?
F25 C33 1.345(5) . ?
F1 C31 1.348(4) . ?
F21 C37 1.352(5) . ?
F27 C42 1.347(5) . ?
F17 C46 1.341(5) . ?
F6 C21 1.347(6) . ?
F14 C16 1.342(5) . ?
F10 C25 1.350(5) . ?
F29 C40 1.338(5) . ?
F20 C49 1.350(5) . ?
F3 C29 1.343(5) . ?
F18 C47 1.347(5) . ?
F28 C41 1.341(5) . ?
F2 C30 1.340(5) . ?
F19 C48 1.346(5) . ?
F12 C18 1.349(5) . ?
F24 C34 1.354(5) . ?
F13 C17 1.340(5) . ?
F22 C36 1.350(6) . ?
F7 C22 1.346(6) . ?
N3 C7 1.349(5) . ?
N3 C6 1.402(5) . ?
N3 B2 1.599(5) . ?
F23 C35 1.344(5) . ?
N4 C7 1.346(5) . ?
N4 C1 1.400(5) . ?
N4 B1 1.613(5) . ?
N1 C50 1.376(6) . ?
N1 C52 1.352(5) . ?
N1 C53 1.445(6) . ?
F9 C24 1.339(6) . ?
N2 C52 1.352(6) . ?
N2 C51 1.376(6) . ?
N2 C65 1.444(6) . ?
F8 C23 1.340(6) . ?
C7 C8 1.491(5) . ?
C8 C13 1.395(5) . ?
C8 C9 1.393(5) . ?
C1 C6 1.381(5) . ?
C1 C2 1.395(5) . ?
C38 C43 1.392(5) . ?
C38 C39 1.384(5) . ?
C38 B2 1.650(6) . ?
C19 C14 1.388(6) . ?
C19 C18 1.376(6) . ?
C28 C27 1.374(6) . ?
C28 C29 1.368(6) . ?
C14 C15 1.387(5) . ?
C14 B1 1.642(6) . ?
C44 C45 1.393(5) . ?
C44 C49 1.388(5) . ?
C44 B2 1.650(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.388(5) . ?
C6 C5 1.400(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.373(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C43 C42 1.376(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.338(7) . ?
C32 C37 1.389(6) . ?
C32 C33 1.394(6) . ?
C32 B2 1.669(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(6) . ?
C45 C46 1.380(5) . ?
C15 C16 1.372(6) . ?
C26 C31 1.390(6) . ?
C26 C27 1.395(5) . ?
C26 B1 1.649(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(6) . ?
C31 C30 1.384(6) . ?
C20 C21 1.390(6) . ?
C20 C25 1.389(6) . ?
C20 B1 1.670(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(6) . ?
C47 C46 1.363(6) . ?
C47 C48 1.366(7) . ?
C37 C36 1.376(6) . ?
C49 C48 1.383(6) . ?
C39 C40 1.388(6) . ?
C42 C41 1.373(6) . ?
C16 C17 1.382(7) . ?
C33 C34 1.379(6) . ?
C29 C30 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(6) . ?
C4 H4 0.9500 . ?
C40 C41 1.376(6) . ?
C58 C53 1.397(6) . ?
C58 C57 1.387(7) . ?
C58 C59 1.515(6) . ?
C53 C54 1.391(6) . ?
C35 C34 1.362(7) . ?
C35 C36 1.377(7) . ?
C51 H51 0.9500 . ?
C21 C22 1.384(7) . ?
C65 C66 1.406(6) . ?
C65 C70 1.387(7) . ?
C17 C18 1.367(7) . ?
C25 C24 1.378(7) . ?
C11 H11 0.9500 . ?
C54 C55 1.394(7) . ?
C54 C62 1.522(7) . ?
C66 C71 1.518(7) . ?
C66 C67 1.390(7) . ?
C57 H57 0.9500 . ?
C57 C56 1.385(8) . ?
C71 H71 1.0000 . ?
C71 C72 1.527(8) . ?
C71 C73 1.521(7) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.525(7) . ?
C59 C61 1.520(7) . ?
C22 C23 1.368(9) . ?
C56 H56 0.9500 . ?
C56 C55 1.364(8) . ?
C55 H55 0.9500 . ?
C74 H74 1.0000 . ?
C74 C70 1.520(7) . ?
C74 C75 1.556(10) . ?
C74 C76 1.495(10) . ?
C70 C69 1.398(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.523(9) . ?
C62 C64 1.516(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 C79 1.219(9) . ?
C80 C81 1.489(9) . ?
C23 C24 1.380(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.371(8) . ?
C79 C78 1.466(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.385(8) . ?
C68 H68 0.9500 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C77 1.515(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.453(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 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
C52 Au1 C80 164.3(2) . . ?
C52 Au1 C79 163.8(2) . . ?
C80 Au1 C79 31.9(2) . . ?
C7 N3 C6 106.2(3) . . ?
C7 N3 B2 134.9(3) . . ?
C6 N3 B2 118.9(3) . . ?
C7 N4 C1 106.2(3) . . ?
C7 N4 B1 135.7(3) . . ?
C1 N4 B1 116.9(3) . . ?
C50 N1 C53 126.3(4) . . ?
C52 N1 C50 110.7(4) . . ?
C52 N1 C53 123.0(4) . . ?
C52 N2 C51 110.7(4) . . ?
C52 N2 C65 122.9(4) . . ?
C51 N2 C65 126.4(4) . . ?
N3 C7 C8 124.0(3) . . ?
N4 C7 N3 112.1(3) . . ?
N4 C7 C8 123.9(3) . . ?
C13 C8 C7 121.3(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 119.4(3) . . ?
C6 C1 N4 107.9(3) . . ?
C6 C1 C2 121.5(4) . . ?
C2 C1 N4 130.6(3) . . ?
C43 C38 B2 118.3(3) . . ?
C39 C38 C43 113.2(3) . . ?
C39 C38 B2 128.4(3) . . ?
F11 C19 C14 121.5(4) . . ?
F11 C19 C18 114.8(4) . . ?
C18 C19 C14 123.6(4) . . ?
F4 C28 C27 120.6(4) . . ?
F4 C28 C29 120.3(4) . . ?
C29 C28 C27 119.1(4) . . ?
C19 C14 B1 126.1(4) . . ?
C15 C14 C19 113.7(4) . . ?
C15 C14 B1 119.9(3) . . ?
C45 C44 B2 120.0(3) . . ?
C49 C44 C45 112.6(3) . . ?
C49 C44 B2 127.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C1 C6 N3 107.6(3) . . ?
C1 C6 C5 120.8(3) . . ?
C5 C6 N3 131.5(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 H2 121.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
F26 C43 C38 119.5(3) . . ?
F26 C43 C42 116.0(3) . . ?
C42 C43 C38 124.5(4) . . ?
N1 C50 H50 126.5 . . ?
C51 C50 N1 106.9(4) . . ?
C51 C50 H50 126.5 . . ?
C37 C32 C33 112.7(4) . . ?
C37 C32 B2 118.9(3) . . ?
C33 C32 B2 128.4(4) . . ?
N1 C52 Au1 128.1(3) . . ?
N2 C52 Au1 127.1(3) . . ?
N2 C52 N1 104.7(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
F16 C45 C44 119.6(3) . . ?
F16 C45 C46 115.6(3) . . ?
C46 C45 C44 124.8(4) . . ?
F15 C15 C14 119.2(3) . . ?
F15 C15 C16 116.2(4) . . ?
C16 C15 C14 124.6(4) . . ?
C31 C26 C27 113.1(4) . . ?
C31 C26 B1 128.2(3) . . ?
C27 C26 B1 118.3(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 C6 117.6(4) . . ?
C4 C5 H5 121.2 . . ?
F1 C31 C26 121.1(4) . . ?
F1 C31 C30 115.1(4) . . ?
C30 C31 C26 123.8(4) . . ?
C21 C20 B1 128.2(4) . . ?
C25 C20 C21 112.1(4) . . ?
C25 C20 B1 119.4(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
F18 C47 C46 120.7(4) . . ?
F18 C47 C48 120.4(4) . . ?
C46 C47 C48 118.9(4) . . ?
F21 C37 C32 119.6(4) . . ?
F21 C37 C36 115.5(4) . . ?
C36 C37 C32 124.9(4) . . ?
F20 C49 C44 122.1(4) . . ?
F20 C49 C48 113.8(4) . . ?
C48 C49 C44 124.1(4) . . ?
F30 C39 C38 121.6(3) . . ?
F30 C39 C40 114.4(3) . . ?
C38 C39 C40 124.0(4) . . ?
F17 C46 C45 120.1(4) . . ?
F17 C46 C47 120.4(4) . . ?
C47 C46 C45 119.5(4) . . ?
F27 C42 C43 120.4(4) . . ?
F27 C42 C41 119.9(4) . . ?
C41 C42 C43 119.7(4) . . ?
F14 C16 C15 120.9(4) . . ?
F14 C16 C17 120.2(4) . . ?
C15 C16 C17 118.9(4) . . ?
F5 C27 C28 116.5(3) . . ?
F5 C27 C26 118.7(4) . . ?
C28 C27 C26 124.8(4) . . ?
F25 C33 C32 121.6(4) . . ?
F25 C33 C34 114.3(4) . . ?
C34 C33 C32 124.1(4) . . ?
F3 C29 C28 120.4(4) . . ?
F3 C29 C30 120.2(4) . . ?
C28 C29 C30 119.4(4) . . ?
F19 C48 C47 119.8(4) . . ?
F19 C48 C49 120.0(4) . . ?
C47 C48 C49 120.2(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
F29 C40 C39 120.6(4) . . ?
F29 C40 C41 119.6(4) . . ?
C41 C40 C39 119.8(4) . . ?
C53 C58 C59 120.9(4) . . ?
C57 C58 C53 116.8(4) . . ?
C57 C58 C59 122.3(4) . . ?
C58 C53 N1 118.6(4) . . ?
C54 C53 N1 117.9(4) . . ?
C54 C53 C58 123.4(4) . . ?
F23 C35 C34 121.0(5) . . ?
F23 C35 C36 120.3(5) . . ?
C34 C35 C36 118.6(4) . . ?
N2 C51 H51 126.5 . . ?
C50 C51 N2 107.0(4) . . ?
C50 C51 H51 126.5 . . ?
F6 C21 C20 121.3(4) . . ?
F6 C21 C22 114.2(4) . . ?
C22 C21 C20 124.5(5) . . ?
C66 C65 N2 117.0(4) . . ?
C70 C65 N2 118.5(4) . . ?
C70 C65 C66 124.4(5) . . ?
F13 C17 C16 120.5(4) . . ?
F13 C17 C18 120.4(4) . . ?
C18 C17 C16 119.1(4) . . ?
F2 C30 C31 120.2(4) . . ?
F2 C30 C29 120.1(4) . . ?
C29 C30 C31 119.7(4) . . ?
F10 C25 C20 119.2(4) . . ?
F10 C25 C24 115.0(4) . . ?
C24 C25 C20 125.8(4) . . ?
F24 C34 C33 120.1(4) . . ?
F24 C34 C35 119.6(4) . . ?
C35 C34 C33 120.3(4) . . ?
F28 C41 C42 121.0(4) . . ?
F28 C41 C40 120.4(4) . . ?
C42 C41 C40 118.6(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.3 . . ?
C53 C54 C55 117.4(4) . . ?
C53 C54 C62 122.3(4) . . ?
C55 C54 C62 120.3(4) . . ?
C65 C66 C71 122.4(4) . . ?
C67 C66 C65 116.0(5) . . ?
C67 C66 C71 121.6(4) . . ?
F12 C18 C19 120.2(4) . . ?
F12 C18 C17 119.8(4) . . ?
C17 C18 C19 120.0(4) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.8(5) . . ?
C56 C57 H57 119.6 . . ?
F22 C36 C37 120.7(5) . . ?
F22 C36 C35 119.9(4) . . ?
C37 C36 C35 119.4(5) . . ?
C66 C71 H71 107.9 . . ?
C66 C71 C72 110.8(4) . . ?
C66 C71 C73 111.0(4) . . ?
C72 C71 H71 107.9 . . ?
C73 C71 H71 107.9 . . ?
C73 C71 C72 111.1(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N4 B1 C14 113.4(3) . . ?
N4 B1 C26 109.9(3) . . ?
N4 B1 C20 101.5(3) . . ?
C14 B1 C26 103.9(3) . . ?
C14 B1 C20 113.8(3) . . ?
C26 B1 C20 114.7(3) . . ?
C58 C59 H59 108.1 . . ?
C58 C59 C60 110.0(4) . . ?
C58 C59 C61 111.9(4) . . ?
C60 C59 H59 108.1 . . ?
C61 C59 H59 108.1 . . ?
C61 C59 C60 110.5(4) . . ?
F7 C22 C21 120.0(5) . . ?
F7 C22 C23 119.8(5) . . ?
C23 C22 C21 120.2(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 C57 121.2(5) . . ?
C55 C56 H56 119.4 . . ?
N3 B2 C38 108.9(3) . . ?
N3 B2 C44 113.7(3) . . ?
N3 B2 C32 103.6(3) . . ?
C38 B2 C32 112.6(3) . . ?
C44 B2 C38 106.1(3) . . ?
C44 B2 C32 112.0(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(5) . . ?
C56 C55 H55 119.8 . . ?
C70 C74 H74 107.8 . . ?
C70 C74 C75 110.4(5) . . ?
C75 C74 H74 107.8 . . ?
C76 C74 H74 107.8 . . ?
C76 C74 C70 111.5(6) . . ?
C76 C74 C75 111.2(6) . . ?
C65 C70 C74 122.4(5) . . ?
C65 C70 C69 116.3(5) . . ?
C69 C70 C74 121.3(5) . . ?
C54 C62 H62 107.4 . . ?
C54 C62 C63 110.2(5) . . ?
C63 C62 H62 107.4 . . ?
C64 C62 C54 112.7(5) . . ?
C64 C62 H62 107.4 . . ?
C64 C62 C63 111.5(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C79 C80 Au1 74.7(4) . . ?
C79 C80 C81 167.6(6) . . ?
C81 C80 Au1 117.7(5) . . ?
F8 C23 C22 121.2(5) . . ?
F8 C23 C24 120.2(6) . . ?
C22 C23 C24 118.6(5) . . ?
F9 C24 C25 121.0(4) . . ?
F9 C24 C23 120.1(5) . . ?
C25 C24 C23 118.9(5) . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C66 C67 H67 119.2 . . ?
C68 C67 C66 121.7(5) . . ?
C68 C67 H67 119.2 . . ?
C80 C79 Au1 73.4(4) . . ?
C80 C79 C78 167.8(6) . . ?
C78 C79 Au1 118.4(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C70 C69 H69 119.5 . . ?
C68 C69 C70 121.1(5) . . ?
C68 C69 H69 119.5 . . ?
C67 C68 C69 120.4(5) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C79 C78 H78A 108.8 . . ?
C79 C78 H78B 108.8 . . ?
C79 C78 C77 114.0(7) . . ?
H78A C78 H78B 107.7 . . ?
C77 C78 H78A 108.8 . . ?
C77 C78 H78B 108.8 . . ?
C80 C81 H81A 108.7 . . ?
C80 C81 H81B 108.7 . . ?
H81A C81 H81B 107.6 . . ?
C82 C81 C80 114.2(6) . . ?
C82 C81 H81A 108.7 . . ?
C82 C81 H81B 108.7 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_mo_5627_0m_a        
;
PROBLEM: Check Calcd Resid. Dens.  0.81A From     Au1       5.00 eA-3      
RESPONSE: The residual density present is due to the presence of a heavy atom.
;
_vrf_PLAT601_mo_5627_0m_a        
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        119 Ang**3
RESPONSE: There are no molecules in the void present.
;
_vrf_PLAT919_mo_5627_0m_a        
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: After checking the most disagreeable reflections, none appear to be affected by the beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5937_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919838'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-10-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H6 F6 N2'
_chemical_formula_sum            'C11 H6 F6 N2'
_chemical_formula_weight         280.18
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.061(6)
_cell_length_b                   14.293(9)
_cell_length_c                   9.908(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.483(12)
_cell_angle_gamma                90
_cell_volume                     1125.9(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1410
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0720 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.6402. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6794
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.991
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      100.16
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1729
_reflns_number_total             2627
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0769P)²+1.3124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C9(H9), C5(H5), C2(H2A), C1(H1), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
F2 F 0.9716(2) 0.60480(14) 0.4094(2) 0.0373(5) Uani 1 1 d . . . . .
F1 F 0.7792(3) 0.64833(17) 0.2447(2) 0.0459(6) Uani 1 1 d . . . . .
F5 F 0.5655(3) 0.46986(15) 0.8348(2) 0.0452(6) Uani 1 1 d . . . . .
F3 F 0.8003(3) 0.50407(14) 0.3071(2) 0.0448(6) Uani 1 1 d . . . . .
F4 F 0.8231(3) 0.50955(17) 0.8486(2) 0.0506(6) Uani 1 1 d . . . . .
F6 F 0.6502(4) 0.60306(15) 0.91749(19) 0.0555(7) Uani 1 1 d . . . . .
N1 N 0.2314(3) 0.76578(18) 0.3558(2) 0.0224(5) Uani 1 1 d . . . . .
N2 N 0.2027(3) 0.77039(17) 0.5737(2) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.2222 0.7604 0.6625 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4460(4) 0.68002(19) 0.5177(3) 0.0194(6) Uani 1 1 d . . . . .
C3 C 0.2961(4) 0.7382(2) 0.4817(3) 0.0198(6) Uani 1 1 d . . . . .
C9 C 0.4855(4) 0.6396(2) 0.6472(3) 0.0220(6) Uani 1 1 d . . . . .
H9 H 0.4150 0.6500 0.7137 0.026 Uiso 1 1 calc R . . . .
C5 C 0.5527(4) 0.6648(2) 0.4221(3) 0.0233(6) Uani 1 1 d . . . . .
H5 H 0.5279 0.6927 0.3340 0.028 Uiso 1 1 calc R . . . .
C2 C 0.0725(4) 0.8213(2) 0.5037(3) 0.0246(6) Uani 1 1 d . . . . .
H2A H -0.0136 0.8526 0.5409 0.030 Uiso 1 1 calc R . . . .
C8 C 0.6287(4) 0.5840(2) 0.6789(3) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.6941(4) 0.6096(2) 0.4551(3) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.0915(4) 0.8178(2) 0.3695(3) 0.0256(7) Uani 1 1 d . . . . .
H1 H 0.0189 0.8471 0.2964 0.031 Uiso 1 1 calc R . . . .
C7 C 0.7332(4) 0.5682(2) 0.5845(3) 0.0261(7) Uani 1 1 d . . . . .
H7 H 0.8303 0.5300 0.6068 0.031 Uiso 1 1 calc R . . . .
C10 C 0.6666(4) 0.5413(2) 0.8199(3) 0.0292(7) Uani 1 1 d . . . . .
C11 C 0.8102(4) 0.5923(2) 0.3540(3) 0.0305(7) 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
F2 C11 1.338(4) . ?
F1 C11 1.337(4) . ?
F5 C10 1.330(4) . ?
F3 C11 1.341(4) . ?
F4 C10 1.327(4) . ?
F6 C10 1.331(4) . ?
N1 C3 1.331(3) . ?
N1 C1 1.376(4) . ?
N2 H2 0.8800 . ?
N2 C3 1.355(4) . ?
N2 C2 1.368(4) . ?
C4 C3 1.461(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.398(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C2 H2A 0.9500 . ?
C2 C1 1.364(4) . ?
C8 C7 1.377(4) . ?
C8 C10 1.509(4) . ?
C6 C7 1.399(4) . ?
C6 C11 1.500(4) . ?
C1 H1 0.9500 . ?
C7 H7 0.9500 . ?

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
C3 N1 C1 105.6(2) . . ?
C3 N2 H2 126.1 . . ?
C3 N2 C2 107.7(2) . . ?
C2 N2 H2 126.1 . . ?
C9 C4 C3 120.9(3) . . ?
C9 C4 C5 119.1(3) . . ?
C5 C4 C3 120.0(3) . . ?
N1 C3 N2 110.7(3) . . ?
N1 C3 C4 125.3(3) . . ?
N2 C3 C4 123.9(2) . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.9(3) . . ?
C8 C9 H9 120.1 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
N2 C2 H2A 127.0 . . ?
C1 C2 N2 106.0(3) . . ?
C1 C2 H2A 127.0 . . ?
C9 C8 C10 118.2(3) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 C10 120.6(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 C11 121.1(3) . . ?
C7 C6 C11 118.1(3) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 N1 110.0(3) . . ?
C2 C1 H1 125.0 . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
F5 C10 F6 107.0(3) . . ?
F5 C10 C8 112.2(2) . . ?
F4 C10 F5 107.0(3) . . ?
F4 C10 F6 106.0(3) . . ?
F4 C10 C8 112.2(3) . . ?
F6 C10 C8 112.0(3) . . ?
F2 C11 F3 105.5(3) . . ?
F2 C11 C6 112.0(3) . . ?
F1 C11 F2 106.9(3) . . ?
F1 C11 F3 106.9(3) . . ?
F1 C11 C6 112.8(3) . . ?
F3 C11 C6 112.2(3) . . ?

_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_mo_5999_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919824'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H46 B2 F30 N3 Na O4'
_chemical_formula_weight         1535.65

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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.1872(17)
_cell_length_b                   19.000(3)
_cell_length_c                   14.971(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.618(3)
_cell_angle_gamma                90
_cell_volume                     3222.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30324
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.797
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_point_group_measured_fraction_full 0.837
_reflns_number_total             12545
_reflns_number_gt                8360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.587
_reflns_Friedel_fraction_max     0.620
_reflns_Friedel_fraction_full    0.663

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1566P)²+0.6005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2567 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12545
_refine_ls_number_parameters     939
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2399
_refine_ls_wR_factor_gt          0.2094
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
F11 F 0.6425(4) 0.2717(8) 0.4023(3) 0.0473(9) Uani 1 1 d . . . . .
F10 F 0.6158(3) 0.3889(8) 0.5084(2) 0.0412(8) Uani 1 1 d . . . . .
F20 F 0.8588(3) 0.4449(8) 0.6258(3) 0.0476(9) Uani 1 1 d . . . . .
F16 F 0.7373(3) 0.6807(8) 0.5412(3) 0.0468(9) Uani 1 1 d . . . . .
F6 F 0.2827(3) 0.3458(8) 0.2265(3) 0.0611(12) Uani 1 1 d . . . . .
F30 F 1.0157(3) 0.5240(8) 0.3874(4) 0.0568(11) Uani 1 1 d . . . . .
F1 F 0.3034(3) 0.4867(8) 0.2475(3) 0.0573(10) Uani 1 1 d . . . . .
F21 F 0.7877(4) 0.5812(8) 0.2793(3) 0.0576(11) Uani 1 1 d . . . . .
F9 F 0.4914(4) 0.3600(8) 0.6135(3) 0.0620(12) Uani 1 1 d . . . . .
F19 F 0.7492(4) 0.4464(8) 0.7497(3) 0.0653(12) Uani 1 1 d . . . . .
F25 F 0.9752(3) 0.6827(8) 0.5862(5) 0.0782(16) Uani 1 1 d . . . . .
F5 F 0.6151(4) 0.4272(8) 0.1450(3) 0.0697(13) Uani 1 1 d . . . . .
F17 F 0.6368(4) 0.6821(8) 0.6687(3) 0.0625(11) Uani 1 1 d . . . . .
N2 N 0.6502(4) 0.4229(8) 0.3444(3) 0.0320(10) Uani 1 1 d . . . . .
F26 F 1.0371(3) 0.5407(8) 0.7113(3) 0.0703(14) Uani 1 1 d . . . . .
F29 F 1.2435(4) 0.4910(8) 0.4522(5) 0.0785(15) Uani 1 1 d . . . . .
F12 F 0.6498(5) 0.1405(8) 0.3492(4) 0.0740(14) Uani 1 1 d . . . . .
F8 F 0.2614(5) 0.3244(8) 0.5320(5) 0.0850(17) Uani 1 1 d . . . . .
N1 N 0.2380(4) 0.7096(8) 0.3273(4) 0.0457(13) Uani 1 1 d . . . . .
F15 F 0.4192(4) 0.3326(8) 0.0804(3) 0.0775(15) Uani 1 1 d . . . . .
F7 F 0.1587(4) 0.3144(8) 0.3373(5) 0.0822(16) Uani 1 1 d . . . . .
N3 N 0.7960(4) 0.4924(8) 0.4301(4) 0.0339(10) Uani 1 1 d . . . . .
F18 F 0.6365(5) 0.5651(8) 0.7726(4) 0.0836(16) Uani 1 1 d . . . . .
F24 F 0.9914(5) 0.8040(8) 0.5029(7) 0.118(3) Uani 1 1 d . . . . .
F2 F 0.2256(5) 0.5779(9) 0.1059(5) 0.0954(19) Uani 1 1 d . . . . .
C3 C 0.6779(4) 0.4857(8) 0.3870(4) 0.0298(10) Uani 1 1 d . . . . .
F22 F 0.7969(6) 0.7027(9) 0.1965(5) 0.108(3) Uani 1 1 d . . . . .
F28 F 1.3707(4) 0.4829(8) 0.6425(6) 0.100(2) Uani 1 1 d . . . . .
C2 C 0.7568(5) 0.3885(8) 0.3606(4) 0.0361(12) Uani 1 1 d . . . . .
H2 H 0.765593 0.342733 0.338617 0.043 Uiso 1 1 calc R U . . .
F27 F 1.2606(4) 0.5064(9) 0.7718(5) 0.109(2) Uani 1 1 d . . . . .
F14 F 0.4264(5) 0.2008(9) 0.0311(4) 0.108(2) Uani 1 1 d . . . . .
C7 C 0.4343(5) 0.6495(8) 0.3878(5) 0.0382(13) Uani 1 1 d . . . . .
C23 C 0.7489(6) 0.5046(9) 0.7000(5) 0.0484(16) Uani 1 1 d . . . . .
C5 C 0.5373(4) 0.5423(9) 0.4540(4) 0.0323(11) Uani 1 1 d . . . . .
H5 H 0.553682 0.505774 0.500358 0.039 Uiso 1 1 calc R U . . .
C24 C 0.8053(5) 0.5059(9) 0.6344(5) 0.0436(14) Uani 1 1 d . . . . .
C42 C 0.5024(6) 0.3737(8) 0.4599(5) 0.0425(14) Uani 1 1 d . . . . .
C6 C 0.4610(5) 0.5963(8) 0.4540(4) 0.0360(12) Uani 1 1 d . . . . .
H6 H 0.426175 0.596356 0.501296 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5906(4) 0.5419(8) 0.3851(4) 0.0326(12) Uani 1 1 d . . . . .
C19 C 0.8094(4) 0.5634(8) 0.5798(4) 0.0378(13) Uani 1 1 d . . . . .
C14 C 0.8335(6) 0.6356(9) 0.3399(7) 0.057(2) Uani 1 1 d . . . . .
C29 C 1.1910(6) 0.5026(9) 0.5149(8) 0.069(3) Uani 1 1 d . . . . .
F13 F 0.5415(7) 0.1021(8) 0.1630(6) 0.110(2) Uani 1 1 d . . . . .
C1 C 0.8436(5) 0.4307(8) 0.4118(4) 0.0373(13) Uani 1 1 d . . . . .
H1 H 0.925374 0.420145 0.432580 0.045 Uiso 1 1 calc R U . . .
C32 C 0.5899(6) 0.2578(9) 0.3077(5) 0.0441(15) Uani 1 1 d . . . . .
C44 C 0.5180(7) 0.4630(9) 0.1385(5) 0.061(2) Uani 1 1 d . . . . .
C38 C 0.3368(6) 0.3523(9) 0.3232(5) 0.0479(16) Uani 1 1 d . . . . .
C40 C 0.3239(7) 0.3383(9) 0.4768(6) 0.0554(19) Uani 1 1 d . . . . .
C17 C 0.9390(8) 0.7487(9) 0.4485(13) 0.088(4) Uani 1 1 d . . . . .
F23 F 0.8996(6) 0.8174(8) 0.3108(8) 0.148(4) Uani 1 1 d . . . . .
C13 C 0.8730(5) 0.6264(8) 0.4390(6) 0.0473(17) Uani 1 1 d . . . . .
O3 O 0.0335(7) 0.3065(10) -0.0662(6) 0.107(3) Uani 1 1 d . . . . .
C43 C 0.4618(5) 0.4484(9) 0.2015(4) 0.0463(15) Uani 1 1 d . . . . .
C9 C 0.5617(5) 0.5948(9) 0.3164(5) 0.0418(14) Uani 1 1 d . . . . .
H9 H 0.595436 0.594456 0.268412 0.050 Uiso 1 1 calc R U . . .
C30 C 1.0723(6) 0.5194(9) 0.4839(7) 0.058(2) Uani 1 1 d . . . . .
C18 C 0.9275(5) 0.6858(9) 0.4867(8) 0.064(2) Uani 1 1 d . . . . .
F4 F 0.5433(7) 0.5247(9) 0.0101(5) 0.127(3) Uani 1 1 d . . . . .
C41 C 0.4400(7) 0.3570(9) 0.5187(5) 0.0483(16) Uani 1 1 d . . . . .
C20 C 0.7501(5) 0.6216(9) 0.5942(5) 0.0422(14) Uani 1 1 d . . . . .
C8 C 0.4842(5) 0.6481(9) 0.3170(4) 0.0400(13) Uani 1 1 d . . . . .
H8 H 0.464841 0.683782 0.269234 0.048 Uiso 1 1 calc R U . . .
C39 C 0.2725(6) 0.3349(9) 0.3796(7) 0.058(2) Uani 1 1 d . . . . .
C33 C 0.5947(7) 0.1881(9) 0.2836(6) 0.0535(18) Uani 1 1 d . . . . .
C22 C 0.6933(6) 0.5653(9) 0.7126(5) 0.0538(17) Uani 1 1 d . . . . .
C10 C 0.3612(6) 0.7113(9) 0.3933(5) 0.0524(17) Uani 1 1 d . . . . .
H10A H 0.362738 0.714774 0.459764 0.063 Uiso 1 1 calc R U . . .
H10B H 0.398261 0.754552 0.380420 0.063 Uiso 1 1 calc R U . . .
C37 C 0.4522(5) 0.3740(8) 0.3599(5) 0.0379(13) Uani 1 1 d . . . . .
F3 F 0.3414(8) 0.6005(9) -0.0148(5) 0.133(3) Uani 1 1 d . . . . .
C48 C 0.3640(6) 0.4910(9) 0.1881(5) 0.0517(16) Uani 1 1 d . . . . .
C12 C 0.1787(6) 0.7745(9) 0.3386(6) 0.0558(18) Uani 1 1 d . . . . .
H12A H 0.192156 0.781574 0.406700 0.084 Uiso 1 1 calc R U . . .
H12B H 0.093755 0.770576 0.301783 0.084 Uiso 1 1 calc R U . . .
H12C H 0.210585 0.814653 0.314917 0.084 Uiso 1 1 calc R U . . .
C34 C 0.5430(8) 0.1673(9) 0.1896(7) 0.068(2) Uani 1 1 d . . . . .
C28 C 1.2556(6) 0.4966(9) 0.6127(9) 0.077(3) Uani 1 1 d . . . . .
C21 C 0.6950(6) 0.6231(9) 0.6602(5) 0.0496(16) Uani 1 1 d . . . . .
C15 C 0.8413(7) 0.6997(9) 0.2966(9) 0.080(3) Uani 1 1 d . . . . .
C35 C 0.4819(8) 0.2194(10) 0.1223(7) 0.073(3) Uani 1 1 d . . . . .
C26 C 1.0820(6) 0.5266(9) 0.6412(7) 0.062(2) Uani 1 1 d . . . . .
C25 C 1.0111(5) 0.5308(9) 0.5453(6) 0.0478(16) Uani 1 1 d . . . . .
C31 C 0.5337(5) 0.3112(9) 0.2447(4) 0.0420(14) Uani 1 1 d . . . . .
C16 C 0.8938(9) 0.7565(9) 0.3543(14) 0.103(5) Uani 1 1 d . . . . .
C36 C 0.4796(7) 0.2880(9) 0.1509(6) 0.060(2) Uani 1 1 d . . . . .
C27 C 1.1988(6) 0.5100(9) 0.6739(7) 0.072(3) Uani 1 1 d . . . . .
O4 O -0.0432(11) 0.2303(11) 0.0894(8) 0.1413(9) Uani 1 1 d . U . . .
C11 C 0.1777(8) 0.6485(9) 0.3489(11) 0.099(4) Uani 1 1 d . . . . .
H11A H 0.226469 0.606314 0.355500 0.149 Uiso 1 1 calc R U . . .
H11B H 0.101353 0.641572 0.296563 0.149 Uiso 1 1 calc R U . . .
H11C H 0.165249 0.656794 0.409079 0.149 Uiso 1 1 calc R U . . .
O2 O -0.0479(14) 0.6340(14) 0.0465(13) 0.2026(11) Uani 1 1 d . U . . .
C47 C 0.3235(7) 0.5407(10) 0.1143(7) 0.074(3) Uani 1 1 d . . . . .
Na1 Na 0.2029(10) 0.7314(10) 0.1370(6) 0.189(4) Uani 1 1 d . . . . .
C45 C 0.4824(9) 0.5133(10) 0.0673(6) 0.085(3) Uani 1 1 d . . . . .
B02D B 0.8701(5) 0.5546(9) 0.4979(6) 0.0412(16) Uani 1 1 d . . . . .
B02E B 0.5229(5) 0.3903(9) 0.2865(5) 0.0355(14) Uani 1 1 d . . . . .
C46 C 0.3835(10) 0.5524(10) 0.0552(7) 0.092(4) Uani 1 1 d . . . . .
C59 C 0.1546(10) 0.3168(11) -0.0291(9) 0.100(4) Uani 1 1 d . . . . .
H59A H 0.193639 0.281495 -0.056022 0.120 Uiso 1 1 calc R U . . .
H59B H 0.185391 0.311285 0.041673 0.120 Uiso 1 1 calc R U . . .
C63 C -0.1588(18) 0.2012(13) 0.1767(13) 0.1414(9) Uani 1 1 d . U . . .
H63A H -0.153046 0.179252 0.238196 0.170 Uiso 1 1 calc R U . . .
H63B H -0.237913 0.191821 0.127541 0.170 Uiso 1 1 calc R U . . .
C61 C -0.0834(18) 0.2925(13) 0.1097(13) 0.1414(9) Uani 1 1 d . U . . .
H61A H -0.145892 0.311306 0.051418 0.170 Uiso 1 1 calc R U . . .
H61B H -0.018171 0.327138 0.131571 0.170 Uiso 1 1 calc R U . . .
C58 C 0.1808(14) 0.3921(14) -0.0561(16) 0.158(8) Uani 1 1 d . . . . .
H58A H 0.242689 0.415244 -0.001185 0.190 Uiso 1 1 calc R U . . .
H58B H 0.206332 0.391150 -0.111632 0.190 Uiso 1 1 calc R U . . .
C64 C -0.0665(18) 0.1769(14) 0.1459(13) 0.1414(9) Uani 1 1 d . U . . .
H64A H 0.005652 0.166577 0.202478 0.170 Uiso 1 1 calc R U . . .
H64B H -0.091558 0.133246 0.107722 0.170 Uiso 1 1 calc R U . . .
C60 C -0.0197(11) 0.3722(11) -0.1017(12) 0.119(5) Uani 1 1 d . . . . .
H60A H -0.078891 0.383090 -0.072859 0.142 Uiso 1 1 calc R U . . .
H60B H -0.061550 0.368736 -0.172133 0.142 Uiso 1 1 calc R U . . .
C62 C -0.1327(18) 0.2805(14) 0.1884(13) 0.1414(9) Uani 1 1 d . U . . .
H62A H -0.205244 0.308265 0.177098 0.170 Uiso 1 1 calc R U . . .
H62B H -0.073765 0.291728 0.252794 0.170 Uiso 1 1 calc R U . . .
C53 C -0.022(2) 0.5843(14) 0.1267(18) 0.2026(11) Uani 1 1 d D U . . .
H53A H -0.032668 0.607330 0.182263 0.243 Uiso 1 1 calc R U . . .
H53B H 0.060596 0.567521 0.147041 0.243 Uiso 1 1 calc R U . . .
C54 C -0.148(2) 0.6186(19) -0.0274(17) 0.2026(11) Uani 1 1 d . U . . .
H54A H -0.134920 0.619642 -0.088887 0.243 Uiso 1 1 calc R U . . .
H54B H -0.211121 0.652448 -0.030996 0.243 Uiso 1 1 calc R U . . .
C57 C 0.0646(17) 0.4291(15) -0.081(2) 0.190(11) Uani 1 1 d . . . . .
H57A H 0.062792 0.457768 -0.026384 0.227 Uiso 1 1 calc R U . . .
H57B H 0.048709 0.459854 -0.137727 0.227 Uiso 1 1 calc R U . . .
C55 C -0.184(2) 0.5355(19) -0.0031(17) 0.2026(11) Uani 1 1 d . U . . .
H55A H -0.267041 0.533265 -0.008606 0.243 Uiso 1 1 calc R U . . .
H55B H -0.171096 0.500805 -0.047711 0.243 Uiso 1 1 calc R U . . .
C56 C -0.1077(19) 0.5226(13) 0.0912(17) 0.2026(11) Uani 1 1 d D U . . .
H56A H -0.063097 0.478569 0.093773 0.243 Uiso 1 1 calc R U . . .
H56B H -0.153857 0.516820 0.132965 0.243 Uiso 1 1 calc R U . . .
O1 O 0.3989(14) 0.7896(13) 0.1093(13) 0.2090(10) Uani 1 1 d D U . . .
C52 C 0.3746(18) 0.8595(15) 0.0995(19) 0.2090(10) Uani 1 1 d D U . . .
H52A H 0.317346 0.871244 0.129980 0.251 Uiso 1 1 calc R U . . .
H52B H 0.338241 0.871477 0.030405 0.251 Uiso 1 1 calc R U . . .
C49 C 0.5289(12) 0.78347(11) 0.1591(19) 0.2090(10) Uani 1 1 d D U . . .
H49A H 0.547249 0.760113 0.222087 0.251 Uiso 1 1 calc R U . . .
H49B H 0.561995 0.754404 0.120195 0.251 Uiso 1 1 calc R U . . .
C50 C 0.5792(15) 0.8495(10) 0.1725(19) 0.2090(10) Uani 1 1 d D U . . .
H50A H 0.627762 0.855356 0.132568 0.251 Uiso 1 1 calc R U . . .
H50B H 0.630460 0.856364 0.240706 0.251 Uiso 1 1 calc R U . . .
C51 C 0.4817(12) 0.90120(10) 0.144(2) 0.2090(10) Uani 1 1 d D U . . .
H51A H 0.479351 0.926921 0.200638 0.251 Uiso 1 1 calc R U . . .
H51B H 0.491137 0.935623 0.097565 0.251 Uiso 1 1 calc R U . . .


_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
F11 C32 1.349(7) . ?
F10 C42 1.335(8) . ?
F20 C24 1.360(8) . ?
F16 C20 1.352(8) . ?
F6 C38 1.356(9) . ?
F30 C30 1.356(10) . ?
F1 C48 1.353(9) . ?
F21 C14 1.353(10) . ?
F9 C41 1.325(9) . ?
F19 C23 1.333(9) . ?
F25 C18 1.386(11) . ?
F5 C44 1.337(10) . ?
F17 C21 1.356(8) . ?
N2 C3 1.335(8) . ?
N2 C2 1.393(7) . ?
N2 B02E 1.598(8) . ?
F26 C26 1.377(10) . ?
F29 C29 1.335(11) . ?
F12 C33 1.321(10) . ?
F8 C40 1.340(8) . ?
N1 C10 1.462(8) . ?
N1 C12 1.471(9) . ?
N1 C11 1.473(11) . ?
N1 Na1 2.753(10) . ?
F15 C36 1.342(11) . ?
F7 C39 1.353(8) . ?
N3 C3 1.350(7) . ?
N3 C1 1.379(8) . ?
N3 B02D 1.602(9) . ?
F18 C22 1.321(9) . ?
F24 C17 1.339(13) . ?
F2 C47 1.352(11) . ?
F2 Na1 2.982(13) . ?
C3 C4 1.500(8) . ?
F22 C15 1.394(13) . ?
F28 C28 1.331(8) . ?
C2 C1 1.323(9) . ?
C2 H2 0.9500 . ?
F27 C27 1.381(12) . ?
F14 C35 1.328(10) . ?
C7 C6 1.369(9) . ?
C7 C8 1.403(9) . ?
C7 C10 1.496(9) . ?
C23 C22 1.386(11) . ?
C23 C24 1.391(10) . ?
C5 C6 1.384(8) . ?
C5 C4 1.407(7) . ?
C5 H5 0.9500 . ?
C24 C19 1.375(10) . ?
C42 C37 1.392(9) . ?
C42 C41 1.395(8) . ?
C6 H6 0.9500 . ?
C4 C9 1.387(9) . ?
C19 C20 1.381(9) . ?
C19 B02D 1.657(10) . ?
C14 C13 1.392(12) . ?
C14 C15 1.399(11) . ?
C29 C30 1.383(9) . ?
C29 C28 1.388(15) . ?
F13 C34 1.300(10) . ?
C1 H1 0.9500 . ?
C32 C33 1.379(10) . ?
C32 C31 1.384(11) . ?
C44 C45 1.377(13) . ?
C44 C43 1.382(11) . ?
C38 C37 1.371(9) . ?
C38 C39 1.388(10) . ?
C40 C39 1.357(12) . ?
C40 C41 1.366(11) . ?
C17 C16 1.320(18) . ?
C17 C18 1.353(14) . ?
F23 C16 1.344(12) . ?
C13 C18 1.370(11) . ?
C13 B02D 1.633(11) . ?
O3 C59 1.385(14) . ?
O3 C60 1.417(18) . ?
C43 C48 1.392(10) . ?
C43 B02E 1.642(10) . ?
C9 C8 1.387(9) . ?
C9 H9 0.9500 . ?
C30 C25 1.397(11) . ?
F4 C45 1.342(12) . ?
C20 C21 1.385(10) . ?
C8 H8 0.9500 . ?
C33 C34 1.372(12) . ?
C22 C21 1.354(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C37 B02E 1.657(8) . ?
F3 C46 1.341(12) . ?
C48 C47 1.397(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C34 C35 1.413(16) . ?
C28 C27 1.361(14) . ?
C15 C16 1.382(19) . ?
C35 C36 1.376(13) . ?
C26 C27 1.360(10) . ?
C26 C25 1.379(12) . ?
C25 B02D 1.662(8) . ?
C31 C36 1.384(10) . ?
C31 B02E 1.651(10) . ?
O4 C61 1.36(2) . ?
O4 C64 1.42(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O2 C54 1.34(2) . ?
O2 C53 1.47(3) . ?
C47 C46 1.359(15) . ?
Na1 O1 2.80(2) . ?
C45 C46 1.370(16) . ?
C59 C58 1.55(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C63 C64 1.44(2) . ?
C63 C62 1.54(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C61 C62 1.52(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C58 C57 1.50(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C60 C57 1.44(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C53 C56 1.5298(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.71(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C55 C56 1.39(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O1 C52 1.36(2) . ?
O1 C49 1.487(16) . ?
C52 C51 1.460(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C49 C50 1.379(19) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.477(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 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
C3 N2 C2 106.3(4) . . ?
C3 N2 B02E 129.0(5) . . ?
C2 N2 B02E 124.6(5) . . ?
C10 N1 C12 109.2(6) . . ?
C10 N1 C11 109.9(7) . . ?
C12 N1 C11 109.2(6) . . ?
C10 N1 Na1 115.2(5) . . ?
C12 N1 Na1 95.6(5) . . ?
C11 N1 Na1 116.5(7) . . ?
C3 N3 C1 106.1(5) . . ?
C3 N3 B02D 128.7(5) . . ?
C1 N3 B02D 125.0(4) . . ?
C47 F2 Na1 128.8(6) . . ?
N2 C3 N3 110.5(5) . . ?
N2 C3 C4 125.0(5) . . ?
N3 C3 C4 124.5(5) . . ?
C1 C2 N2 108.1(5) . . ?
C1 C2 H2 125.9 . . ?
N2 C2 H2 125.9 . . ?
C6 C7 C8 118.7(5) . . ?
C6 C7 C10 121.8(6) . . ?
C8 C7 C10 119.4(6) . . ?
F19 C23 C22 121.1(6) . . ?
F19 C23 C24 120.6(6) . . ?
C22 C23 C24 118.4(7) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
F20 C24 C19 119.8(6) . . ?
F20 C24 C23 115.5(6) . . ?
C19 C24 C23 124.7(6) . . ?
F10 C42 C37 122.7(5) . . ?
F10 C42 C41 113.7(6) . . ?
C37 C42 C41 123.6(6) . . ?
C7 C6 C5 121.8(5) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C9 C4 C5 118.6(5) . . ?
C9 C4 C3 121.0(5) . . ?
C5 C4 C3 120.4(5) . . ?
C24 C19 C20 114.0(6) . . ?
C24 C19 B02D 118.9(5) . . ?
C20 C19 B02D 126.8(6) . . ?
F21 C14 C13 120.8(6) . . ?
F21 C14 C15 115.9(9) . . ?
C13 C14 C15 123.2(9) . . ?
F29 C29 C30 121.0(9) . . ?
F29 C29 C28 119.6(6) . . ?
C30 C29 C28 119.4(8) . . ?
C2 C1 N3 109.0(5) . . ?
C2 C1 H1 125.5 . . ?
N3 C1 H1 125.5 . . ?
F11 C32 C33 114.4(7) . . ?
F11 C32 C31 119.8(6) . . ?
C33 C32 C31 125.8(6) . . ?
F5 C44 C45 115.2(7) . . ?
F5 C44 C43 119.8(7) . . ?
C45 C44 C43 125.0(8) . . ?
F6 C38 C37 118.7(6) . . ?
F6 C38 C39 117.7(6) . . ?
C37 C38 C39 123.5(7) . . ?
F8 C40 C39 120.6(7) . . ?
F8 C40 C41 119.7(7) . . ?
C39 C40 C41 119.6(6) . . ?
C16 C17 F24 118.6(12) . . ?
C16 C17 C18 118.9(10) . . ?
F24 C17 C18 122.5(14) . . ?
C18 C13 C14 111.3(7) . . ?
C18 C13 B02D 120.7(7) . . ?
C14 C13 B02D 127.9(6) . . ?
C59 O3 C60 107.4(11) . . ?
C44 C43 C48 113.5(7) . . ?
C44 C43 B02E 117.8(6) . . ?
C48 C43 B02E 128.5(6) . . ?
C4 C9 C8 120.8(5) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
F30 C30 C29 115.6(7) . . ?
F30 C30 C25 120.4(6) . . ?
C29 C30 C25 124.1(9) . . ?
C17 C18 C13 127.8(11) . . ?
C17 C18 F25 115.0(9) . . ?
C13 C18 F25 117.2(7) . . ?
F9 C41 C40 120.2(6) . . ?
F9 C41 C42 120.9(7) . . ?
C40 C41 C42 118.9(7) . . ?
F16 C20 C19 121.8(6) . . ?
F16 C20 C21 114.9(6) . . ?
C19 C20 C21 123.3(7) . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
F7 C39 C40 120.3(7) . . ?
F7 C39 C38 119.7(8) . . ?
C40 C39 C38 120.0(6) . . ?
F12 C33 C34 118.8(7) . . ?
F12 C33 C32 121.4(7) . . ?
C34 C33 C32 119.8(8) . . ?
F18 C22 C21 121.4(7) . . ?
F18 C22 C23 119.7(7) . . ?
C21 C22 C23 118.9(6) . . ?
N1 C10 C7 115.4(6) . . ?
N1 C10 H10A 108.4 . . ?
C7 C10 H10A 108.4 . . ?
N1 C10 H10B 108.4 . . ?
C7 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C38 C37 C42 114.2(5) . . ?
C38 C37 B02E 119.8(6) . . ?
C42 C37 B02E 125.7(5) . . ?
F1 C48 C43 121.0(7) . . ?
F1 C48 C47 116.2(7) . . ?
C43 C48 C47 122.8(8) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F13 C34 C33 122.5(10) . . ?
F13 C34 C35 120.4(9) . . ?
C33 C34 C35 116.9(7) . . ?
F28 C28 C27 123.0(10) . . ?
F28 C28 C29 119.3(9) . . ?
C27 C28 C29 117.5(6) . . ?
C22 C21 F17 119.7(6) . . ?
C22 C21 C20 120.8(7) . . ?
F17 C21 C20 119.5(7) . . ?
C16 C15 F22 123.2(10) . . ?
C16 C15 C14 119.0(11) . . ?
F22 C15 C14 117.8(10) . . ?
F14 C35 C36 120.8(11) . . ?
F14 C35 C34 118.8(9) . . ?
C36 C35 C34 120.5(7) . . ?
C27 C26 F26 115.4(8) . . ?
C27 C26 C25 124.0(9) . . ?
F26 C26 C25 120.6(6) . . ?
C26 C25 C30 113.2(6) . . ?
C26 C25 B02D 127.8(6) . . ?
C30 C25 B02D 118.7(7) . . ?
C32 C31 C36 112.9(7) . . ?
C32 C31 B02E 119.8(5) . . ?
C36 C31 B02E 126.8(7) . . ?
C17 C16 F23 122.7(14) . . ?
C17 C16 C15 119.7(9) . . ?
F23 C16 C15 117.6(16) . . ?
F15 C36 C35 114.9(7) . . ?
F15 C36 C31 121.0(8) . . ?
C35 C36 C31 124.2(9) . . ?
C26 C27 C28 121.7(9) . . ?
C26 C27 F27 118.8(9) . . ?
C28 C27 F27 119.4(7) . . ?
C61 O4 C64 108.8(13) . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C54 O2 C53 113(2) . . ?
F2 C47 C46 121.5(9) . . ?
F2 C47 C48 118.0(9) . . ?
C46 C47 C48 120.5(8) . . ?
N1 Na1 O1 113.4(5) . . ?
N1 Na1 F2 91.5(3) . . ?
O1 Na1 F2 103.3(6) . . ?
F4 C45 C46 119.6(8) . . ?
F4 C45 C44 121.1(9) . . ?
C46 C45 C44 119.3(9) . . ?
N3 B02D C13 113.2(6) . . ?
N3 B02D C19 104.0(4) . . ?
C13 B02D C19 114.8(5) . . ?
N3 B02D C25 108.8(5) . . ?
C13 B02D C25 103.5(5) . . ?
C19 B02D C25 112.7(6) . . ?
N2 B02E C43 103.4(5) . . ?
N2 B02E C31 111.2(5) . . ?
C43 B02E C31 113.3(5) . . ?
N2 B02E C37 110.5(5) . . ?
C43 B02E C37 116.2(5) . . ?
C31 B02E C37 102.5(5) . . ?
F3 C46 C47 118.5(10) . . ?
F3 C46 C45 122.6(10) . . ?
C47 C46 C45 118.9(8) . . ?
O3 C59 C58 108.4(11) . . ?
O3 C59 H59A 110.0 . . ?
C58 C59 H59A 110.0 . . ?
O3 C59 H59B 110.0 . . ?
C58 C59 H59B 110.0 . . ?
H59A C59 H59B 108.4 . . ?
C64 C63 C62 101.4(17) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
O4 C61 C62 108.7(16) . . ?
O4 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
O4 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.3 . . ?
C57 C58 C59 103.3(14) . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
O4 C64 C63 108.3(16) . . ?
O4 C64 H64A 110.0 . . ?
C63 C64 H64A 110.0 . . ?
O4 C64 H64B 110.0 . . ?
C63 C64 H64B 110.0 . . ?
H64A C64 H64B 108.4 . . ?
O3 C60 C57 112.8(12) . . ?
O3 C60 H60A 109.0 . . ?
C57 C60 H60A 109.0 . . ?
O3 C60 H60B 109.0 . . ?
C57 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?
C61 C62 C63 100.5(15) . . ?
C61 C62 H62A 111.7 . . ?
C63 C62 H62A 111.7 . . ?
C61 C62 H62B 111.7 . . ?
C63 C62 H62B 111.7 . . ?
H62A C62 H62B 109.4 . . ?
O2 C53 C56 107.1(18) . . ?
O2 C53 H53A 110.3 . . ?
C56 C53 H53A 110.3 . . ?
O2 C53 H53B 110.3 . . ?
C56 C53 H53B 110.3 . . ?
H53A C53 H53B 108.5 . . ?
O2 C54 C55 104(2) . . ?
O2 C54 H54A 110.9 . . ?
C55 C54 H54A 110.9 . . ?
O2 C54 H54B 110.9 . . ?
C55 C54 H54B 110.9 . . ?
H54A C54 H54B 108.9 . . ?
C60 C57 C58 103.6(18) . . ?
C60 C57 H57A 111.0 . . ?
C58 C57 H57A 111.0 . . ?
C60 C57 H57B 111.0 . . ?
C58 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
C56 C55 C54 104.6(19) . . ?
C56 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
C56 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C55 C56 C53 109(2) . . ?
C55 C56 H56A 109.8 . . ?
C53 C56 H56A 109.8 . . ?
C55 C56 H56B 109.8 . . ?
C53 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C52 O1 C49 106.3(16) . . ?
C52 O1 Na1 103.8(16) . . ?
C49 O1 Na1 134.8(14) . . ?
O1 C52 C51 111.0(17) . . ?
O1 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
O1 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C50 C49 O1 109.6(12) . . ?
C50 C49 H49A 109.8 . . ?
O1 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
O1 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C49 C50 C51 107.2(12) . . ?
C49 C50 H50A 110.3 . . ?
C51 C50 H50A 110.3 . . ?
C49 C50 H50B 110.3 . . ?
C51 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C52 C51 C50 105.1(14) . . ?
C52 C51 H51A 110.7 . . ?
C50 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?

_refine_diff_density_max         0.854
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_mo_5839_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919840'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H51 B2 F30 N5 O3 Pd'
_chemical_formula_sum            'C84 H51 B2 F30 N5 O3 Pd'
_chemical_formula_weight         1876.32
_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'
B B 0.0013 0.0007 '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'
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'
Pd Pd -0.9988 1.0072 '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                   22.722(2)
_cell_length_b                   18.9379(19)
_cell_length_c                   22.844(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.759(2)
_cell_angle_gamma                90
_cell_volume                     9460.7(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.301
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0699 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.9006. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.0918
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         1.481
_diffrn_ambient_temperature      100.07
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10430
_reflns_number_total             16111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         16111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.004
_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)+(0.0521P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1169
_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 Ternary CH refined with riding coordinates:
 C35(H35), C32(H32), C18(H18), C21(H21)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C42(H42), C45(H45), C38(H38), C10(H10), C5(H5), C9(H9), C46(H46),
 C24(H24), C25(H25), C8(H8), C43(H43), C28(H28), C30(H30), C15(H15), C16(H16),
 C14(H14), C29(H29), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C), C36(H36A,H36B,
 H36C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd1 Pd 0.54969(2) 0.46476(2) 0.37392(2) 0.01657(8) Uani 1 1 d . . . . .
F26 F 0.60557(9) 0.23849(10) 0.55877(9) 0.0235(5) Uani 1 1 d . . . . .
F16 F 0.81936(9) 0.11255(11) 0.70867(9) 0.0246(5) Uani 1 1 d . . . . .
F11 F 0.87652(9) 0.09906(10) 0.53110(9) 0.0257(5) Uani 1 1 d . . . . .
F10 F 0.65577(9) -0.03537(10) 0.45920(9) 0.0223(5) Uani 1 1 d . . . . .
F1 F 0.90463(10) 0.04234(11) 0.42897(10) 0.0292(5) Uani 1 1 d . . . . .
F25 F 0.80965(9) 0.18663(10) 0.59997(9) 0.0253(5) Uani 1 1 d . . . . .
F5 F 0.76207(10) -0.11759(11) 0.47515(10) 0.0272(5) Uani 1 1 d . . . . .
F30 F 0.62558(9) 0.00062(10) 0.62455(9) 0.0247(5) Uani 1 1 d . . . . .
F20 F 0.61198(10) 0.09242(11) 0.71306(9) 0.0283(5) Uani 1 1 d . . . . .
F15 F 0.72465(10) 0.14165(11) 0.34634(10) 0.0308(6) Uani 1 1 d . . . . .
F6 F 0.77302(10) 0.02324(12) 0.32393(10) 0.0326(6) Uani 1 1 d . . . . .
F21 F 0.64675(10) 0.24338(11) 0.68456(10) 0.0294(5) Uani 1 1 d . . . . .
F9 F 0.56692(10) -0.08188(11) 0.36615(10) 0.0309(6) Uani 1 1 d . . . . .
F12 F 0.92200(10) 0.22751(11) 0.52377(10) 0.0344(6) Uani 1 1 d . . . . .
F17 F 0.85448(10) 0.07554(12) 0.82423(9) 0.0339(6) Uani 1 1 d . . . . .
F27 F 0.48967(10) 0.21643(11) 0.50353(10) 0.0331(6) Uani 1 1 d . . . . .
F28 F 0.43750(10) 0.08838(12) 0.50833(10) 0.0379(6) Uani 1 1 d . . . . .
F19 F 0.64957(11) 0.05579(13) 0.82789(10) 0.0383(6) Uani 1 1 d . . . . .
F29 F 0.50620(10) -0.01869(11) 0.57308(10) 0.0343(6) Uani 1 1 d . . . . .
F2 F 0.98492(10) -0.05995(12) 0.44506(11) 0.0400(6) Uani 1 1 d . . . . .
O2 O 0.58346(11) 0.35317(13) 0.37701(11) 0.0221(6) Uani 1 1 d . . . . .
F18 F 0.77015(11) 0.04596(13) 0.88581(10) 0.0426(7) Uani 1 1 d . . . . .
F13 F 0.87479(11) 0.31018(12) 0.42484(12) 0.0435(7) Uani 1 1 d . . . . .
F4 F 0.84373(11) -0.21989(12) 0.48707(12) 0.0449(7) Uani 1 1 d . . . . .
F3 F 0.95709(12) -0.19327(13) 0.47388(13) 0.0539(8) Uani 1 1 d . . . . .
F14 F 0.77760(11) 0.26332(12) 0.33611(11) 0.0445(7) Uani 1 1 d . . . . .
F24 F 0.85391(12) 0.31464(12) 0.62489(13) 0.0517(7) Uani 1 1 d . . . . .
O3 O 0.51387(11) 0.26595(12) 0.34492(11) 0.0238(6) Uani 1 1 d . . . . .
O1 O 0.52226(12) 0.61083(13) 0.34705(13) 0.0294(7) Uani 1 1 d . . . . .
F8 F 0.58040(12) -0.08072(15) 0.25181(11) 0.0522(7) Uani 1 1 d . . . . .
F22 F 0.69383(12) 0.37205(12) 0.71126(12) 0.0520(8) Uani 1 1 d . . . . .
F7 F 0.68466(12) -0.02729(16) 0.23196(11) 0.0560(8) Uani 1 1 d . . . . .
N4 N 0.72590(13) 0.07953(14) 0.58965(13) 0.0163(7) Uani 1 1 d . . . . .
N1 N 0.48944(14) 0.43597(15) 0.42519(13) 0.0181(7) Uani 1 1 d . . . . .
N5 N 0.75913(13) 0.03786(15) 0.51333(13) 0.0169(7) Uani 1 1 d . . . . .
N2 N 0.59064(13) 0.48948(15) 0.26167(13) 0.0176(7) Uani 1 1 d . . . . .
N3 N 0.64889(14) 0.54904(15) 0.33390(13) 0.0195(7) Uani 1 1 d . . . . .
F23 F 0.79757(13) 0.41010(13) 0.68101(16) 0.0720(10) Uani 1 1 d . . . . .
C11 C 0.60192(16) 0.50143(17) 0.32217(16) 0.0165(8) Uani 1 1 d . . . . .
C39 C 0.78303(16) -0.00306(18) 0.56455(16) 0.0170(8) Uani 1 1 d . . . . .
H39 H 0.809659 -0.042250 0.566869 0.020 Uiso 1 1 calc R . . . .
C42 C 0.70502(17) 0.20780(18) 0.48188(16) 0.0191(9) Uani 1 1 d . . . . .
H42 H 0.745389 0.221577 0.503047 0.023 Uiso 1 1 calc R . . . .
C45 C 0.58743(17) 0.16779(18) 0.41794(16) 0.0176(8) Uani 1 1 d . . . . .
H45 H 0.547624 0.153684 0.395345 0.021 Uiso 1 1 calc R . . . .
C26 C 0.54544(17) 0.44056(19) 0.22618(16) 0.0203(9) Uani 1 1 d . . . . .
C38 C 0.76246(16) 0.02165(17) 0.61021(16) 0.0177(8) Uani 1 1 d . . . . .
H38 H 0.771534 0.002516 0.650108 0.021 Uiso 1 1 calc R . . . .
C61 C 0.79975(17) 0.11071(19) 0.43795(17) 0.0199(9) Uani 1 1 d . . . . .
C40 C 0.72402(16) 0.08722(18) 0.53047(16) 0.0160(8) Uani 1 1 d . . . . .
C10 C 0.48108(18) 0.3754(2) 0.45066(17) 0.0239(9) Uani 1 1 d . . . . .
H10 H 0.507680 0.337291 0.448879 0.029 Uiso 1 1 calc R . . . .
C7 C 0.45137(16) 0.49119(19) 0.42989(16) 0.0179(8) Uani 1 1 d . . . . .
C5 C 0.37034(17) 0.54486(19) 0.46454(17) 0.0232(9) Uani 1 1 d . . . . .
H5 H 0.339550 0.542030 0.485472 0.028 Uiso 1 1 calc R . . . .
C55 C 0.82901(17) -0.02960(20) 0.45573(15) 0.0202(8) Uani 1 1 d . . . . .
C9 C 0.43546(18) 0.3644(2) 0.47997(17) 0.0256(10) Uani 1 1 d . . . . .
H9 H 0.430535 0.319197 0.496005 0.031 Uiso 1 1 calc R . . . .
C60 C 0.88707(18) -0.0209(2) 0.44658(17) 0.0243(9) Uani 1 1 d . . . . .
C46 C 0.62591(17) 0.12057(18) 0.45630(16) 0.0174(8) Uani 1 1 d . . . . .
H46 H 0.611695 0.074210 0.460676 0.021 Uiso 1 1 calc R . . . .
C84 C 0.77693(18) 0.23121(19) 0.62588(17) 0.0232(9) Uani 1 1 d . . . . .
C24 C 0.62813(17) 0.52967(19) 0.23590(17) 0.0217(9) Uani 1 1 d . . . . .
H24 H 0.627792 0.530517 0.194226 0.026 Uiso 1 1 calc R . . . .
C25 C 0.66488(18) 0.5670(2) 0.28101(17) 0.0236(9) Uani 1 1 d . . . . .
H25 H 0.695744 0.599412 0.277666 0.028 Uiso 1 1 calc R . . . .
C35 C 0.62906(18) 0.34533(19) 0.24490(18) 0.0245(9) Uani 1 1 d . . . . .
H35 H 0.646022 0.371272 0.283976 0.029 Uiso 1 1 calc R . . . .
C8 C 0.39799(18) 0.41860(19) 0.48555(16) 0.0231(9) Uani 1 1 d . . . . .
H8 H 0.366956 0.411859 0.505725 0.028 Uiso 1 1 calc R . . . .
C62 C 0.84941(18) 0.1388(2) 0.48206(17) 0.0224(9) Uani 1 1 d . . . . .
C66 C 0.77600(17) 0.1576(2) 0.39027(17) 0.0245(9) Uani 1 1 d . . . . .
C79 C 0.72341(18) 0.20869(18) 0.63779(17) 0.0214(9) Uani 1 1 d . . . . .
C12 C 0.68294(17) 0.57754(19) 0.39207(17) 0.0214(9) Uani 1 1 d . . . . .
C43 C 0.66650(17) 0.25540(19) 0.44463(16) 0.0202(9) Uani 1 1 d . . . . .
H43 H 0.680559 0.301958 0.440781 0.024 Uiso 1 1 calc R . . . .
C31 C 0.48654(16) 0.4655(2) 0.20018(16) 0.0205(8) Uani 1 1 d . . . . .
C32 C 0.46837(18) 0.54187(19) 0.20465(17) 0.0249(9) Uani 1 1 d . . . . .
H32 H 0.502594 0.566460 0.234568 0.030 Uiso 1 1 calc R . . . .
C67 C 0.71371(17) 0.09958(18) 0.70195(16) 0.0190(9) Uani 1 1 d . . . . .
C1 C 0.51120(18) 0.5582(2) 0.37088(17) 0.0226(9) Uani 1 1 d . . . . .
C41 C 0.68497(17) 0.13955(17) 0.48861(16) 0.0170(8) Uani 1 1 d . . . . .
C78 C 0.58366(17) 0.17317(19) 0.56588(16) 0.0199(9) Uani 1 1 d . . . . .
C6 C 0.40615(17) 0.48501(19) 0.46076(16) 0.0208(9) Uani 1 1 d . . . . .
C2 C 0.46039(17) 0.55553(19) 0.40231(17) 0.0205(9) Uani 1 1 d . . . . .
C71 C 0.69147(19) 0.0685(2) 0.79757(18) 0.0270(10) Uani 1 1 d . . . . .
C47 C 0.56733(17) 0.2915(2) 0.37641(16) 0.0189(9) Uani 1 1 d . . . . .
C72 C 0.67327(18) 0.08673(19) 0.73635(17) 0.0233(9) Uani 1 1 d . . . . .
C13 C 0.67964(18) 0.65105(19) 0.40204(17) 0.0245(9) Uani 1 1 d . . . . .
C27 C 0.56445(17) 0.37179(19) 0.21697(16) 0.0203(9) Uani 1 1 d . . . . .
C44 C 0.60802(17) 0.23669(18) 0.41290(16) 0.0189(9) Uani 1 1 d . . . . .
C28 C 0.52033(18) 0.3275(2) 0.18052(17) 0.0259(10) Uani 1 1 d . . . . .
H28 H 0.531160 0.280715 0.172589 0.031 Uiso 1 1 calc R . . . .
C56 C 0.81762(17) -0.09976(19) 0.46787(17) 0.0218(9) Uani 1 1 d . . . . .
C83 C 0.8020(2) 0.2973(2) 0.6390(2) 0.0363(11) Uani 1 1 d . . . . .
C74 C 0.59249(17) 0.05654(19) 0.59630(17) 0.0205(9) Uani 1 1 d . . . . .
C77 C 0.52276(18) 0.1628(2) 0.53618(17) 0.0237(9) Uani 1 1 d . . . . .
C50 C 0.66459(17) -0.02843(18) 0.40294(16) 0.0192(8) Uani 1 1 d . . . . .
C30 C 0.44466(18) 0.4183(2) 0.16576(17) 0.0245(9) Uani 1 1 d . . . . .
H30 H 0.403602 0.433008 0.148656 0.029 Uiso 1 1 calc R . . . .
C49 C 0.71761(17) 0.00149(19) 0.39592(16) 0.0193(9) Uani 1 1 d . . . . .
C68 C 0.77457(18) 0.09558(19) 0.73529(17) 0.0212(9) Uani 1 1 d . . . . .
C63 C 0.87421(18) 0.2043(2) 0.47911(19) 0.0268(10) Uani 1 1 d . . . . .
C18 C 0.73073(18) 0.4546(2) 0.42159(17) 0.0254(9) Uani 1 1 d . . . . .
H18 H 0.689223 0.432607 0.407941 0.030 Uiso 1 1 calc R . . . .
C73 C 0.62174(16) 0.12128(19) 0.59767(16) 0.0182(8) Uani 1 1 d . . . . .
C59 C 0.92994(18) -0.0737(2) 0.45333(18) 0.0296(10) Uani 1 1 d . . . . .
C57 C 0.8595(2) -0.1537(2) 0.47418(19) 0.0313(10) Uani 1 1 d . . . . .
C48 C 0.46881(18) 0.31364(19) 0.30738(17) 0.0277(10) Uani 1 1 d . . . . .
H48A H 0.444926 0.288416 0.271264 0.042 Uiso 1 1 calc GR . . . .
H48B H 0.489765 0.353757 0.294823 0.042 Uiso 1 1 calc GR . . . .
H48C H 0.441433 0.330834 0.330817 0.042 Uiso 1 1 calc GR . . . .
C80 C 0.69815(18) 0.2592(2) 0.66781(17) 0.0256(9) Uani 1 1 d . . . . .
C70 C 0.7526(2) 0.0633(2) 0.82695(17) 0.0284(10) Uani 1 1 d . . . . .
C15 C 0.75520(19) 0.6351(2) 0.49843(18) 0.0297(10) Uani 1 1 d . . . . .
H15 H 0.780039 0.654979 0.535019 0.036 Uiso 1 1 calc R . . . .
C54 C 0.72147(18) -0.0008(2) 0.33662(18) 0.0256(9) Uani 1 1 d . . . . .
C17 C 0.72284(17) 0.5326(2) 0.43430(16) 0.0216(9) Uani 1 1 d . . . . .
C19 C 0.7624(2) 0.4453(2) 0.37062(19) 0.0339(11) Uani 1 1 d . . . . .
H19A H 0.738405 0.469002 0.333728 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.765591 0.394842 0.362302 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.803432 0.465988 0.383331 0.051 Uiso 1 1 calc GR . . . .
C16 C 0.75761(18) 0.5639(2) 0.48784(18) 0.0270(10) Uani 1 1 d . . . . .
H16 H 0.783786 0.535056 0.517930 0.032 Uiso 1 1 calc R . . . .
C64 C 0.85040(19) 0.2463(2) 0.4297(2) 0.0305(10) Uani 1 1 d . . . . .
C33 C 0.41061(18) 0.5489(2) 0.2263(2) 0.0334(11) Uani 1 1 d . . . . .
H33A H 0.375835 0.528382 0.195848 0.050 Uiso 1 1 calc GR . . . .
H33B H 0.402579 0.598907 0.231953 0.050 Uiso 1 1 calc GR . . . .
H33C H 0.416385 0.523830 0.264996 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.7166(2) 0.6777(2) 0.45585(18) 0.0306(10) Uani 1 1 d . . . . .
H14 H 0.715459 0.726845 0.463728 0.037 Uiso 1 1 calc R . . . .
C36 C 0.6709(2) 0.3598(2) 0.2037(2) 0.0368(11) Uani 1 1 d . . . . .
H36A H 0.655305 0.334708 0.165035 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.712361 0.343403 0.223721 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.671719 0.410660 0.195854 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.4593(2) 0.5773(2) 0.14175(19) 0.0401(12) Uani 1 1 d . . . . .
H34A H 0.497512 0.574542 0.129707 0.060 Uiso 1 1 calc GR . . . .
H34B H 0.447996 0.626910 0.144190 0.060 Uiso 1 1 calc GR . . . .
H34C H 0.426793 0.552835 0.111542 0.060 Uiso 1 1 calc GR . . . .
C76 C 0.49618(17) 0.0990(2) 0.53795(17) 0.0252(9) Uani 1 1 d . . . . .
C37 C 0.6307(2) 0.2662(2) 0.25932(18) 0.0315(10) Uani 1 1 d . . . . .
H37A H 0.600301 0.255458 0.281287 0.047 Uiso 1 1 calc GR . . . .
H37B H 0.671538 0.253394 0.284582 0.047 Uiso 1 1 calc GR . . . .
H37C H 0.621489 0.239189 0.221328 0.047 Uiso 1 1 calc GR . . . .
C58 C 0.91619(19) -0.1409(2) 0.4676(2) 0.0334(11) Uani 1 1 d . . . . .
C29 C 0.46136(19) 0.3506(2) 0.15589(17) 0.0273(10) Uani 1 1 d . . . . .
H29 H 0.431859 0.319386 0.131772 0.033 Uiso 1 1 calc R . . . .
C51 C 0.61822(17) -0.05492(19) 0.35566(18) 0.0230(9) Uani 1 1 d . . . . .
C20 C 0.76830(18) 0.4134(2) 0.47694(18) 0.0298(10) Uani 1 1 d . . . . .
H20A H 0.810369 0.431226 0.488649 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.768440 0.363171 0.466661 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.750108 0.419480 0.510908 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.42511(18) 0.6122(2) 0.40633(19) 0.0279(10) Uani 1 1 d . . . . .
H3 H 0.430894 0.655570 0.387684 0.033 Uiso 1 1 calc R . . . .
C65 C 0.80180(19) 0.2217(2) 0.38460(19) 0.0305(10) Uani 1 1 d . . . . .
C4 C 0.38011(19) 0.6072(2) 0.43788(18) 0.0284(10) Uani 1 1 d . . . . .
H4 H 0.356120 0.647476 0.440820 0.034 Uiso 1 1 calc R . . . .
C21 C 0.64064(19) 0.7016(2) 0.35571(18) 0.0292(10) Uani 1 1 d . . . . .
H21 H 0.613475 0.672981 0.322314 0.035 Uiso 1 1 calc R . . . .
C69 C 0.79473(18) 0.0778(2) 0.79581(17) 0.0258(10) Uani 1 1 d . . . . .
C75 C 0.53195(18) 0.0450(2) 0.56925(18) 0.0251(9) Uani 1 1 d . . . . .
C81 C 0.7214(2) 0.3257(2) 0.6826(2) 0.0348(11) Uani 1 1 d . . . . .
C22 C 0.6003(2) 0.7475(2) 0.3839(2) 0.0400(12) Uani 1 1 d . . . . .
H22A H 0.575470 0.717205 0.402620 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.573398 0.776539 0.352219 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.626138 0.778160 0.415014 0.060 Uiso 1 1 calc GR . . . .
C52 C 0.62447(19) -0.0541(2) 0.29803(18) 0.0323(11) Uani 1 1 d . . . . .
B1 B 0.7756(2) 0.0314(2) 0.4499(2) 0.0215(10) Uani 1 1 d . . . . .
C53 C 0.67726(19) -0.0278(2) 0.28847(18) 0.0339(11) Uani 1 1 d . . . . .
C23 C 0.6815(2) 0.7484(2) 0.3279(2) 0.0448(13) Uani 1 1 d . . . . .
H23A H 0.707173 0.778477 0.359610 0.067 Uiso 1 1 calc GR . . . .
H23B H 0.655741 0.778110 0.295881 0.067 Uiso 1 1 calc GR . . . .
H23C H 0.707579 0.718466 0.310400 0.067 Uiso 1 1 calc GR . . . .
B2 B 0.6949(2) 0.1287(2) 0.6305(2) 0.0200(10) Uani 1 1 d . . . . .
C82 C 0.7737(2) 0.3449(2) 0.6681(2) 0.0434(13) 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
Pd1 O2 2.243(2) . ?
Pd1 N1 2.101(3) . ?
Pd1 C11 2.013(4) . ?
Pd1 C1 1.967(4) . ?
F26 C78 1.359(4) . ?
F16 C68 1.358(4) . ?
F11 C62 1.351(4) . ?
F10 C50 1.360(4) . ?
F1 C60 1.358(4) . ?
F25 C84 1.362(4) . ?
F5 C56 1.360(4) . ?
F30 C74 1.356(4) . ?
F20 C72 1.353(4) . ?
F15 C66 1.350(4) . ?
F6 C54 1.360(4) . ?
F21 C80 1.357(4) . ?
F9 C51 1.352(4) . ?
F12 C63 1.346(4) . ?
F17 C69 1.337(4) . ?
F27 C77 1.359(4) . ?
F28 C76 1.336(4) . ?
F19 C71 1.343(4) . ?
F29 C75 1.354(4) . ?
F2 C59 1.339(5) . ?
O2 C47 1.223(4) . ?
F18 C70 1.335(4) . ?
F13 C64 1.347(4) . ?
F4 C57 1.358(4) . ?
F3 C58 1.341(4) . ?
F14 C65 1.349(4) . ?
F24 C83 1.346(5) . ?
O3 C47 1.324(4) . ?
O3 C48 1.457(4) . ?
O1 C1 1.195(4) . ?
F8 C52 1.340(4) . ?
F22 C81 1.348(4) . ?
F7 C53 1.346(4) . ?
N4 C38 1.379(4) . ?
N4 C40 1.349(4) . ?
N4 B2 1.610(5) . ?
N1 C10 1.322(4) . ?
N1 C7 1.380(4) . ?
N5 C39 1.385(4) . ?
N5 C40 1.354(4) . ?
N5 B1 1.597(5) . ?
N2 C11 1.354(4) . ?
N2 C26 1.455(4) . ?
N2 C24 1.387(4) . ?
N3 C11 1.367(4) . ?
N3 C25 1.395(5) . ?
N3 C12 1.448(5) . ?
F23 C82 1.348(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.338(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(5) . ?
C42 C41 1.393(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(5) . ?
C45 C44 1.401(5) . ?
C26 C31 1.391(5) . ?
C26 C27 1.406(5) . ?
C38 H38 0.9500 . ?
C61 C62 1.398(5) . ?
C61 C66 1.395(5) . ?
C61 B1 1.648(6) . ?
C40 C41 1.491(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.394(5) . ?
C7 C6 1.400(5) . ?
C7 C2 1.412(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(5) . ?
C5 C4 1.374(5) . ?
C55 C60 1.400(5) . ?
C55 C56 1.396(5) . ?
C55 B1 1.655(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.361(5) . ?
C60 C59 1.375(5) . ?
C46 H46 0.9500 . ?
C46 C41 1.392(5) . ?
C84 C79 1.384(5) . ?
C84 C83 1.374(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.339(5) . ?
C25 H25 0.9500 . ?
C35 H35 1.0000 . ?
C35 C27 1.518(5) . ?
C35 C36 1.534(5) . ?
C35 C37 1.532(5) . ?
C8 H8 0.9500 . ?
C8 C6 1.412(5) . ?
C62 C63 1.372(5) . ?
C66 C65 1.370(5) . ?
C79 C80 1.388(5) . ?
C79 B2 1.638(5) . ?
C12 C13 1.416(5) . ?
C12 C17 1.415(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(5) . ?
C31 C32 1.515(5) . ?
C31 C30 1.384(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.529(5) . ?
C32 C34 1.548(5) . ?
C67 C72 1.383(5) . ?
C67 C68 1.388(5) . ?
C67 B2 1.665(5) . ?
C1 C2 1.517(5) . ?
C78 C77 1.380(5) . ?
C78 C73 1.379(5) . ?
C2 C3 1.358(5) . ?
C71 C72 1.390(5) . ?
C71 C70 1.372(6) . ?
C47 C44 1.486(5) . ?
C13 C14 1.382(5) . ?
C13 C21 1.520(5) . ?
C27 C28 1.396(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.376(5) . ?
C56 C57 1.378(5) . ?
C83 C82 1.378(6) . ?
C74 C73 1.391(5) . ?
C74 C75 1.364(5) . ?
C77 C76 1.357(5) . ?
C50 C49 1.379(5) . ?
C50 C51 1.382(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.372(5) . ?
C49 C54 1.382(5) . ?
C49 B1 1.641(6) . ?
C68 C69 1.375(5) . ?
C63 C64 1.367(5) . ?
C18 H18 1.0000 . ?
C18 C17 1.526(5) . ?
C18 C19 1.536(5) . ?
C18 C20 1.533(5) . ?
C73 B2 1.634(6) . ?
C59 C58 1.370(6) . ?
C57 C58 1.357(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C80 C81 1.372(5) . ?
C70 C69 1.368(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(5) . ?
C15 C14 1.379(6) . ?
C54 C53 1.371(5) . ?
C17 C16 1.395(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16 H16 0.9500 . ?
C64 C65 1.371(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C14 H14 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C76 C75 1.378(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C29 H29 0.9500 . ?
C51 C52 1.362(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.405(5) . ?
C4 H4 0.9500 . ?
C21 H21 1.0000 . ?
C21 C22 1.527(6) . ?
C21 C23 1.541(6) . ?
C81 C82 1.366(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C52 C53 1.370(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N1 Pd1 O2 90.41(10) . . ?
C11 Pd1 O2 95.29(11) . . ?
C11 Pd1 N1 173.98(12) . . ?
C1 Pd1 O2 173.69(13) . . ?
C1 Pd1 N1 84.39(14) . . ?
C1 Pd1 C11 89.79(15) . . ?
C47 O2 Pd1 143.2(2) . . ?
C47 O3 C48 119.2(3) . . ?
C38 N4 B2 125.5(3) . . ?
C40 N4 C38 106.2(3) . . ?
C40 N4 B2 128.2(3) . . ?
C10 N1 Pd1 131.6(3) . . ?
C10 N1 C7 117.0(3) . . ?
C7 N1 Pd1 111.3(2) . . ?
C39 N5 B1 126.1(3) . . ?
C40 N5 C39 105.6(3) . . ?
C40 N5 B1 128.1(3) . . ?
C11 N2 C26 125.8(3) . . ?
C11 N2 C24 111.9(3) . . ?
C24 N2 C26 122.3(3) . . ?
C11 N3 C25 111.4(3) . . ?
C11 N3 C12 128.3(3) . . ?
C25 N3 C12 120.2(3) . . ?
N2 C11 Pd1 124.3(3) . . ?
N2 C11 N3 103.4(3) . . ?
N3 C11 Pd1 131.8(3) . . ?
N5 C39 H39 125.6 . . ?
C38 C39 N5 108.8(3) . . ?
C38 C39 H39 125.6 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C46 C45 H45 120.5 . . ?
C46 C45 C44 119.1(3) . . ?
C44 C45 H45 120.5 . . ?
C31 C26 N2 118.3(3) . . ?
C31 C26 C27 123.3(3) . . ?
C27 C26 N2 118.3(3) . . ?
N4 C38 H38 125.7 . . ?
C39 C38 N4 108.6(3) . . ?
C39 C38 H38 125.7 . . ?
C62 C61 B1 117.9(3) . . ?
C66 C61 C62 112.7(3) . . ?
C66 C61 B1 129.3(3) . . ?
N4 C40 N5 110.8(3) . . ?
N4 C40 C41 124.5(3) . . ?
N5 C40 C41 124.6(3) . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C9 123.8(4) . . ?
C9 C10 H10 118.1 . . ?
N1 C7 C6 122.5(3) . . ?
N1 C7 C2 116.7(3) . . ?
C6 C7 C2 120.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(4) . . ?
C60 C55 B1 127.3(3) . . ?
C56 C55 C60 112.0(3) . . ?
C56 C55 B1 120.6(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
F1 C60 C55 120.8(3) . . ?
F1 C60 C59 114.8(4) . . ?
C59 C60 C55 124.4(4) . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C41 121.4(3) . . ?
C41 C46 H46 119.3 . . ?
F25 C84 C79 120.5(3) . . ?
F25 C84 C83 114.7(4) . . ?
C83 C84 C79 124.9(4) . . ?
N2 C24 H24 126.6 . . ?
C25 C24 N2 106.8(3) . . ?
C25 C24 H24 126.6 . . ?
N3 C25 H25 126.8 . . ?
C24 C25 N3 106.4(3) . . ?
C24 C25 H25 126.8 . . ?
C27 C35 H35 107.9 . . ?
C27 C35 C36 111.9(3) . . ?
C27 C35 C37 112.2(3) . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C37 C35 C36 108.9(3) . . ?
C9 C8 H8 120.7 . . ?
C9 C8 C6 118.7(4) . . ?
C6 C8 H8 120.7 . . ?
F11 C62 C61 118.9(3) . . ?
F11 C62 C63 116.3(3) . . ?
C63 C62 C61 124.8(3) . . ?
F15 C66 C61 120.7(3) . . ?
F15 C66 C65 115.7(3) . . ?
C65 C66 C61 123.6(4) . . ?
C84 C79 C80 112.8(3) . . ?
C84 C79 B2 127.6(3) . . ?
C80 C79 B2 118.8(3) . . ?
C13 C12 N3 118.4(3) . . ?
C17 C12 N3 119.0(3) . . ?
C17 C12 C13 122.3(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C26 C31 C32 122.9(3) . . ?
C30 C31 C26 117.2(3) . . ?
C30 C31 C32 119.8(3) . . ?
C31 C32 H32 108.4 . . ?
C31 C32 C33 112.2(3) . . ?
C31 C32 C34 108.7(3) . . ?
C33 C32 H32 108.4 . . ?
C33 C32 C34 110.7(3) . . ?
C34 C32 H32 108.4 . . ?
C72 C67 C68 113.3(3) . . ?
C72 C67 B2 125.6(3) . . ?
C68 C67 B2 120.5(3) . . ?
O1 C1 Pd1 128.3(3) . . ?
O1 C1 C2 121.6(3) . . ?
C2 C1 Pd1 110.0(3) . . ?
C42 C41 C40 122.2(3) . . ?
C46 C41 C42 118.6(3) . . ?
C46 C41 C40 119.2(3) . . ?
F26 C78 C77 114.9(3) . . ?
F26 C78 C73 120.9(3) . . ?
C73 C78 C77 124.0(3) . . ?
C7 C6 C5 118.5(3) . . ?
C7 C6 C8 118.1(3) . . ?
C5 C6 C8 123.4(4) . . ?
C7 C2 C1 117.5(3) . . ?
C3 C2 C7 119.5(4) . . ?
C3 C2 C1 123.0(3) . . ?
F19 C71 C72 120.3(4) . . ?
F19 C71 C70 120.0(3) . . ?
C70 C71 C72 119.7(4) . . ?
O2 C47 O3 125.7(3) . . ?
O2 C47 C44 121.4(3) . . ?
O3 C47 C44 112.9(3) . . ?
F20 C72 C67 122.3(3) . . ?
F20 C72 C71 114.1(3) . . ?
C67 C72 C71 123.6(4) . . ?
C12 C13 C21 123.6(3) . . ?
C14 C13 C12 117.1(4) . . ?
C14 C13 C21 119.2(3) . . ?
C26 C27 C35 123.0(3) . . ?
C28 C27 C26 116.5(3) . . ?
C28 C27 C35 120.5(3) . . ?
C45 C44 C47 121.7(3) . . ?
C43 C44 C45 119.5(3) . . ?
C43 C44 C47 118.7(3) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
F5 C56 C55 119.3(3) . . ?
F5 C56 C57 116.2(3) . . ?
C57 C56 C55 124.5(4) . . ?
F24 C83 C84 120.5(4) . . ?
F24 C83 C82 120.7(4) . . ?
C84 C83 C82 118.8(4) . . ?
F30 C74 C73 118.5(3) . . ?
F30 C74 C75 116.8(3) . . ?
C75 C74 C73 124.6(3) . . ?
F27 C77 C78 119.7(3) . . ?
C76 C77 F27 119.8(3) . . ?
C76 C77 C78 120.5(3) . . ?
F10 C50 C49 120.5(3) . . ?
F10 C50 C51 115.3(3) . . ?
C49 C50 C51 124.2(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30 119.4 . . ?
C50 C49 C54 113.0(3) . . ?
C50 C49 B1 127.0(3) . . ?
C54 C49 B1 119.7(3) . . ?
F16 C68 C67 119.8(3) . . ?
F16 C68 C69 115.0(3) . . ?
C69 C68 C67 125.1(4) . . ?
F12 C63 C62 121.1(3) . . ?
F12 C63 C64 119.5(3) . . ?
C64 C63 C62 119.4(4) . . ?
C17 C18 H18 108.2 . . ?
C17 C18 C19 111.0(3) . . ?
C17 C18 C20 113.8(3) . . ?
C19 C18 H18 108.2 . . ?
C20 C18 H18 108.2 . . ?
C20 C18 C19 107.2(3) . . ?
C78 C73 C74 112.9(3) . . ?
C78 C73 B2 126.5(3) . . ?
C74 C73 B2 120.4(3) . . ?
F2 C59 C60 120.1(4) . . ?
F2 C59 C58 119.8(4) . . ?
C58 C59 C60 120.1(4) . . ?
F4 C57 C56 119.4(4) . . ?
C58 C57 F4 120.3(4) . . ?
C58 C57 C56 120.3(4) . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
F21 C80 C79 119.4(3) . . ?
F21 C80 C81 115.9(4) . . ?
C81 C80 C79 124.7(4) . . ?
F18 C70 C71 119.8(4) . . ?
F18 C70 C69 120.9(4) . . ?
C69 C70 C71 119.3(4) . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C14 C15 H15 120.1 . . ?
F6 C54 C49 119.1(3) . . ?
F6 C54 C53 116.1(3) . . ?
C53 C54 C49 124.8(4) . . ?
C12 C17 C18 122.6(3) . . ?
C16 C17 C12 116.6(3) . . ?
C16 C17 C18 120.7(3) . . ?
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 . . ?
C15 C16 C17 122.1(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
F13 C64 C63 120.8(4) . . ?
F13 C64 C65 120.6(4) . . ?
C63 C64 C65 118.7(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
F28 C76 C77 120.6(4) . . ?
F28 C76 C75 121.2(3) . . ?
C77 C76 C75 118.1(4) . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
F3 C58 C59 121.1(4) . . ?
F3 C58 C57 120.4(4) . . ?
C57 C58 C59 118.5(4) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
F9 C51 C50 120.6(3) . . ?
F9 C51 C52 119.8(3) . . ?
C52 C51 C50 119.6(4) . . ?
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 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
F14 C65 C66 120.4(4) . . ?
F14 C65 C64 119.0(4) . . ?
C66 C65 C64 120.5(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C13 C21 H21 108.2 . . ?
C13 C21 C22 111.6(3) . . ?
C13 C21 C23 110.3(3) . . ?
C22 C21 H21 108.2 . . ?
C22 C21 C23 110.1(3) . . ?
C23 C21 H21 108.2 . . ?
F17 C69 C68 120.9(4) . . ?
F17 C69 C70 120.2(3) . . ?
C70 C69 C68 118.9(4) . . ?
F29 C75 C74 120.9(3) . . ?
F29 C75 C76 119.3(3) . . ?
C74 C75 C76 119.8(3) . . ?
F22 C81 C80 121.2(4) . . ?
F22 C81 C82 119.6(4) . . ?
C82 C81 C80 119.2(4) . . ?
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 . . ?
F8 C52 C51 120.4(4) . . ?
F8 C52 C53 120.7(4) . . ?
C51 C52 C53 118.9(4) . . ?
N5 B1 C61 104.5(3) . . ?
N5 B1 C55 109.1(3) . . ?
N5 B1 C49 111.8(3) . . ?
C61 B1 C55 112.3(3) . . ?
C49 B1 C61 115.2(3) . . ?
C49 B1 C55 104.0(3) . . ?
F7 C53 C54 120.8(4) . . ?
F7 C53 C52 119.9(4) . . ?
C52 C53 C54 119.4(4) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 B2 C79 111.7(3) . . ?
N4 B2 C67 109.9(3) . . ?
N4 B2 C73 103.6(3) . . ?
C79 B2 C67 102.6(3) . . ?
C73 B2 C79 116.8(3) . . ?
C73 B2 C67 112.3(3) . . ?
F23 C82 C83 119.5(4) . . ?
F23 C82 C81 121.1(4) . . ?
C81 C82 C83 119.5(4) . . ?

_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_mo_5916_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919839'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C0.5 H Cl, C12 H13 N3 O'
_chemical_formula_sum            'C12.50 H14 Cl N3 O'
_chemical_formula_weight         257.72
_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'
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   7.9951(13)
_cell_length_b                   14.758(2)
_cell_length_c                   21.725(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2563.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0730 before and 0.0610 after correction. The Ratio of minimum to maximum transmission is 0.8562. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22149
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.931
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2354
_reflns_number_total             3076
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+4.3563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1469
_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: H13A(0.5) H13B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C6(H6), C5(H5), C1(H1), C2(H2A)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.68259(12) 0.80027(5) 0.74960(4) 0.0489(3) Uani 1 1 d . . . . .
O1 O 0.3204(3) 0.97655(11) 0.45502(9) 0.0318(5) Uani 1 1 d . . . . .
N2 N 0.3439(3) 0.50928(14) 0.56587(10) 0.0264(5) Uani 1 1 d . . . . .
N3 N 0.4439(3) 0.91368(14) 0.37228(10) 0.0262(5) Uani 1 1 d . . . . .
N1 N 0.4798(4) 0.58767(15) 0.63759(11) 0.0336(6) Uani 1 1 d . . . . .
C4 C 0.4131(3) 0.66978(16) 0.54135(12) 0.0214(5) Uani 1 1 d . . . . .
C10 C 0.3894(3) 0.91016(16) 0.43057(12) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.4153(4) 0.59011(16) 0.58155(12) 0.0229(5) Uani 1 1 d . . . . .
C8 C 0.3675(4) 0.74007(16) 0.44268(12) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.3378 0.7347 0.4005 0.029 Uiso 1 1 calc R . . . .
C9 C 0.3714(4) 0.66357(16) 0.47966(12) 0.0255(6) Uani 1 1 d . . . . .
H9 H 0.3451 0.6061 0.4624 0.031 Uiso 1 1 calc R . . . .
C7 C 0.4069(3) 0.82471(16) 0.46688(12) 0.0211(5) Uani 1 1 d . . . . .
C6 C 0.4485(4) 0.83122(17) 0.52879(12) 0.0267(6) Uani 1 1 d . . . . .
H6 H 0.4742 0.8887 0.5461 0.032 Uiso 1 1 calc R . . . .
C5 C 0.4529(4) 0.75487(17) 0.56544(12) 0.0257(6) Uani 1 1 d . . . . .
H5 H 0.4833 0.7602 0.6076 0.031 Uiso 1 1 calc R . . . .
C12 C 0.5535(4) 0.84780(19) 0.34322(13) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.5956 0.8055 0.3744 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.6479 0.8793 0.3239 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.4911 0.8142 0.3118 0.047 Uiso 1 1 calc GR . . . .
C1 C 0.3648(4) 0.45233(18) 0.61494(13) 0.0347(7) Uani 1 1 d . . . . .
H1 H 0.3286 0.3912 0.6181 0.042 Uiso 1 1 calc R . . . .
C2 C 0.4477(5) 0.5008(2) 0.65807(14) 0.0407(8) Uani 1 1 d . . . . .
H2A H 0.4795 0.4781 0.6973 0.049 Uiso 1 1 calc R . . . .
C11 C 0.4058(4) 0.99339(19) 0.33482(14) 0.0369(7) Uani 1 1 d . . . . .
H11A H 0.3196 1.0297 0.3553 0.055 Uiso 1 1 calc GR . . . .
H11B H 0.3650 0.9740 0.2944 0.055 Uiso 1 1 calc GR . . . .
H11C H 0.5072 1.0299 0.3297 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.5000 0.7322(3) 0.7500 0.0395(11) Uani 1 2 d S T P . .
H13A H 0.4994 0.6928 0.7131 0.047 Uiso 0.5 1 calc R . . . .
H13B H 0.5006 0.6928 0.7869 0.047 Uiso 0.5 1 calc R . . . .
H2 H 0.294(4) 0.495(2) 0.5300(15) 0.038(9) Uiso 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
Cl1 C13 1.772(2) . ?
O1 C10 1.244(3) . ?
N2 C3 1.366(3) . ?
N2 C1 1.368(3) . ?
N3 C10 1.340(3) . ?
N3 C12 1.454(3) . ?
N3 C11 1.462(3) . ?
N1 C3 1.323(3) . ?
N1 C2 1.381(4) . ?
C4 C3 1.465(3) . ?
C4 C9 1.384(4) . ?
C4 C5 1.397(3) . ?
C10 C7 1.494(3) . ?
C8 C9 1.386(3) . ?
C8 C7 1.391(3) . ?
C7 C6 1.389(4) . ?
C6 C5 1.380(4) . ?
C1 C2 1.352(4) . ?
C13 Cl1 1.772(2) 3_656 ?

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
C3 N2 C1 106.9(2) . . ?
C10 N3 C12 125.5(2) . . ?
C10 N3 C11 119.3(2) . . ?
C12 N3 C11 115.0(2) . . ?
C3 N1 C2 104.4(2) . . ?
C9 C4 C3 121.8(2) . . ?
C9 C4 C5 118.5(2) . . ?
C5 C4 C3 119.7(2) . . ?
O1 C10 N3 121.1(2) . . ?
O1 C10 C7 118.8(2) . . ?
N3 C10 C7 120.1(2) . . ?
N2 C3 C4 123.2(2) . . ?
N1 C3 N2 111.6(2) . . ?
N1 C3 C4 125.1(2) . . ?
C9 C8 C7 120.5(2) . . ?
C4 C9 C8 120.8(2) . . ?
C8 C7 C10 122.5(2) . . ?
C6 C7 C10 118.4(2) . . ?
C6 C7 C8 118.8(2) . . ?
C5 C6 C7 120.5(2) . . ?
C6 C5 C4 120.8(2) . . ?
C2 C1 N2 105.9(2) . . ?
C1 C2 N1 111.1(3) . . ?
Cl1 C13 Cl1 110.9(2) 3_656 . ?

_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_mo_6071_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1919837'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H51 Au B F15 N O P'
_chemical_formula_sum            'C51 H51 Au B F15 N O P'
_chemical_formula_weight         1217.67
_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'
B B 0.0013 0.0007 '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'
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'
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                   10.770(2)
_cell_length_b                   12.463(2)
_cell_length_c                   19.670(4)
_cell_angle_alpha                76.608(4)
_cell_angle_beta                 75.959(4)
_cell_angle_gamma                78.159(4)
_cell_volume                     2460.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0521 before and 0.0440 after correction. The Ratio of minimum to maximum transmission is 0.9097. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44196
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.930
_diffrn_reflns_theta_min         1.701
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10095
_reflns_number_total             11600
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.648
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         11600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.046
_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)+(0.0346P)²+4.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0782
_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:
 C13(H13), C16(H16), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C9(H9), C4(H4), C5(H5), C2(H2), C3(H3)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C25(H25A,
 H25B,H25C), C29(H29A,H29B,H29C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C),
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.47348(2) 0.71160(2) 0.29394(2) 0.01605(5) Uani 1 1 d . . . . .
P1 P 0.47857(9) 0.82231(7) 0.36656(5) 0.01395(18) Uani 1 1 d . . . . .
F10 F 0.7727(2) 0.58391(18) 0.21293(12) 0.0239(5) Uani 1 1 d . . . . .
F6 F 0.6839(2) 0.21226(17) 0.27638(12) 0.0240(5) Uani 1 1 d . . . . .
F11 F 0.9081(2) 0.43137(18) 0.10850(12) 0.0233(5) Uani 1 1 d . . . . .
F1 F 0.4737(2) 0.41114(19) 0.08161(11) 0.0229(5) Uani 1 1 d . . . . .
F5 F 0.4729(2) 0.36840(19) 0.32777(11) 0.0248(5) Uani 1 1 d . . . . .
F15 F 0.5913(2) 0.20209(18) 0.13268(12) 0.0246(5) Uani 1 1 d . . . . .
F9 F 0.8928(2) 0.5431(2) 0.32067(13) 0.0295(5) Uani 1 1 d . . . . .
F12 F 1.0846(2) 0.2876(2) 0.04117(13) 0.0299(5) Uani 1 1 d . . . . .
F8 F 0.9143(2) 0.3384(2) 0.40793(12) 0.0292(5) Uani 1 1 d . . . . .
F7 F 0.8113(2) 0.17209(19) 0.38284(12) 0.0267(5) Uani 1 1 d . . . . .
F4 F 0.2311(2) 0.3318(2) 0.35986(12) 0.0325(6) Uani 1 1 d . . . . .
O1 O 0.4929(2) 0.6015(2) 0.22731(13) 0.0197(5) Uani 1 1 d . . . . .
F14 F 0.7711(3) 0.0595(2) 0.06896(14) 0.0354(6) Uani 1 1 d . . . . .
F2 F 0.2272(2) 0.3781(2) 0.11565(13) 0.0325(6) Uani 1 1 d . . . . .
F3 F 0.1028(2) 0.3372(2) 0.25511(14) 0.0358(6) Uani 1 1 d . . . . .
F13 F 1.0219(2) 0.0964(2) 0.02400(14) 0.0357(6) Uani 1 1 d . . . . .
N1 N 0.6210(3) 0.5362(2) 0.13112(15) 0.0156(6) Uani 1 1 d . . . . .
C45 C 0.7117(4) 0.2303(3) 0.11110(19) 0.0181(7) Uani 1 1 d . . . . .
C7 C 0.2017(3) 0.8495(3) 0.30813(19) 0.0177(7) Uani 1 1 d . . . . .
C30 C 0.5535(3) 0.6185(3) 0.16228(19) 0.0174(7) Uani 1 1 d . . . . .
C6 C 0.2129(4) 0.9165(3) 0.3608(2) 0.0192(7) Uani 1 1 d . . . . .
C41 C 0.8674(4) 0.3421(3) 0.09815(19) 0.0186(7) Uani 1 1 d . . . . .
C40 C 0.7371(3) 0.3281(3) 0.12380(18) 0.0162(7) Uani 1 1 d . . . . .
C39 C 0.7340(3) 0.2977(3) 0.2854(2) 0.0188(7) Uani 1 1 d . . . . .
C11 C 0.1430(3) 0.6892(3) 0.28143(19) 0.0178(7) Uani 1 1 d . . . . .
H11 H 0.1186 0.6170 0.2972 0.021 Uiso 1 1 calc R . . . .
C26 C 0.5102(3) 0.7363(3) 0.45497(19) 0.0170(7) Uani 1 1 d . . . . .
C34 C 0.7152(3) 0.4011(3) 0.24048(18) 0.0165(7) Uani 1 1 d . . . . .
C10 C 0.1596(4) 0.7359(3) 0.2090(2) 0.0216(8) Uani 1 1 d . . . . .
C31 C 0.5581(4) 0.7295(3) 0.1122(2) 0.0228(8) Uani 1 1 d . . . . .
H31A H 0.6202 0.7703 0.1215 0.027 Uiso 1 1 calc R . . . .
H31B H 0.4715 0.7764 0.1165 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4905(3) 0.3840(3) 0.20251(19) 0.0164(7) Uani 1 1 d . . . . .
C38 C 0.7989(3) 0.2741(3) 0.34048(19) 0.0178(7) Uani 1 1 d . . . . .
C13 C 0.1256(3) 0.6927(3) 0.41073(19) 0.0182(7) Uani 1 1 d . . . . .
H13 H 0.1676 0.7291 0.4376 0.022 Uiso 1 1 calc R . . . .
C33 C 0.6775(4) 0.5778(3) 0.05544(19) 0.0205(8) Uani 1 1 d . . . . .
H33A H 0.6643 0.5308 0.0243 0.025 Uiso 1 1 calc R . . . .
H33B H 0.7715 0.5784 0.0487 0.025 Uiso 1 1 calc R . . . .
C47 C 0.4202(4) 0.3668(3) 0.27251(19) 0.0197(7) Uani 1 1 d . . . . .
C32 C 0.6034(4) 0.6973(3) 0.0390(2) 0.0250(8) Uani 1 1 d . . . . .
H32A H 0.6609 0.7481 0.0062 0.030 Uiso 1 1 calc R . . . .
H32B H 0.5288 0.6985 0.0175 0.030 Uiso 1 1 calc R . . . .
C51 C 0.4180(3) 0.3886(3) 0.15199(19) 0.0181(7) Uani 1 1 d . . . . .
C35 C 0.7738(3) 0.4809(3) 0.25437(19) 0.0180(7) Uani 1 1 d . . . . .
C12 C 0.1605(3) 0.7438(3) 0.33177(19) 0.0158(7) Uani 1 1 d . . . . .
C42 C 0.9615(4) 0.2679(3) 0.0641(2) 0.0220(8) Uani 1 1 d . . . . .
C36 C 0.8381(3) 0.4617(3) 0.3106(2) 0.0200(8) Uani 1 1 d . . . . .
C16 C 0.1318(4) 0.6751(3) 0.1567(2) 0.0237(8) Uani 1 1 d . . . . .
H16 H 0.1185 0.5979 0.1828 0.028 Uiso 1 1 calc R . . . .
C44 C 0.8038(4) 0.1526(3) 0.0781(2) 0.0239(8) Uani 1 1 d . . . . .
C14 C 0.1712(4) 0.5665(3) 0.4273(2) 0.0233(8) Uani 1 1 d . . . . .
H14A H 0.1195 0.5281 0.4087 0.035 Uiso 1 1 calc GR . . . .
H14B H 0.1603 0.5408 0.4791 0.035 Uiso 1 1 calc GR . . . .
H14C H 0.2628 0.5497 0.4048 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.2447(4) 0.6641(4) 0.0933(2) 0.0264(9) Uani 1 1 d . . . . .
H17A H 0.2586 0.7386 0.0659 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.2247 0.6209 0.0626 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.3233 0.6256 0.1106 0.040 Uiso 1 1 calc GR . . . .
C37 C 0.8502(3) 0.3586(3) 0.35395(19) 0.0209(8) Uani 1 1 d . . . . .
C1 C 0.3252(4) 0.9170(3) 0.3854(2) 0.0192(7) Uani 1 1 d . . . . .
C43 C 0.9305(4) 0.1711(3) 0.0549(2) 0.0246(8) Uani 1 1 d . . . . .
C28 C 0.4048(4) 0.6634(4) 0.4855(2) 0.0288(9) Uani 1 1 d . . . . .
H28A H 0.3199 0.7110 0.4928 0.043 Uiso 1 1 calc GR . . . .
H28B H 0.4195 0.6169 0.5312 0.043 Uiso 1 1 calc GR . . . .
H28C H 0.4070 0.6154 0.4520 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.1944(4) 0.8421(3) 0.1873(2) 0.0242(8) Uani 1 1 d . . . . .
H9 H 0.2043 0.8760 0.1382 0.029 Uiso 1 1 calc R . . . .
C50 C 0.2903(4) 0.3727(3) 0.1678(2) 0.0224(8) Uani 1 1 d . . . . .
C8 C 0.2151(4) 0.9004(3) 0.2349(2) 0.0234(8) Uani 1 1 d . . . . .
C4 C 0.0997(4) 1.0659(4) 0.4250(3) 0.0348(11) Uani 1 1 d . . . . .
H4 H 0.0222 1.1145 0.4394 0.042 Uiso 1 1 calc R . . . .
C48 C 0.2920(4) 0.3495(3) 0.2908(2) 0.0233(8) Uani 1 1 d . . . . .
C15 C -0.0214(4) 0.7179(4) 0.4366(2) 0.0269(9) Uani 1 1 d . . . . .
H15A H -0.0503 0.7987 0.4258 0.040 Uiso 1 1 calc GR . . . .
H15B H -0.0437 0.6909 0.4883 0.040 Uiso 1 1 calc GR . . . .
H15C H -0.0643 0.6804 0.4123 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.2403(5) 1.0209(3) 0.2073(2) 0.0351(11) Uani 1 1 d . . . . .
H19 H 0.2742 1.0432 0.2442 0.042 Uiso 1 1 calc R . . . .
C49 C 0.2275(4) 0.3524(3) 0.2380(2) 0.0246(8) Uani 1 1 d . . . . .
C5 C 0.1008(4) 0.9908(3) 0.3833(2) 0.0269(9) Uani 1 1 d . . . . .
H5 H 0.0230 0.9891 0.3692 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3220(4) 0.9953(3) 0.4270(2) 0.0300(10) Uani 1 1 d . . . . .
H2 H 0.3980 0.9970 0.4429 0.036 Uiso 1 1 calc R . . . .
C22 C 0.6103(4) 0.9099(3) 0.3202(2) 0.0234(8) Uani 1 1 d . . . . .
C3 C 0.2114(4) 1.0701(4) 0.4458(3) 0.0368(11) Uani 1 1 d . . . . .
H3 H 0.2125 1.1238 0.4728 0.044 Uiso 1 1 calc R . . . .
C24 C 0.5540(5) 1.0023(4) 0.2653(3) 0.0413(12) Uani 1 1 d . . . . .
H24A H 0.5120 0.9700 0.2375 0.062 Uiso 1 1 calc GR . . . .
H24B H 0.6238 1.0399 0.2331 0.062 Uiso 1 1 calc GR . . . .
H24C H 0.4901 1.0565 0.2897 0.062 Uiso 1 1 calc GR . . . .
C18 C 0.0068(4) 0.7328(4) 0.1322(2) 0.0314(10) Uani 1 1 d . . . . .
H18A H -0.0640 0.7382 0.1739 0.047 Uiso 1 1 calc GR . . . .
H18B H -0.0139 0.6895 0.1018 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.0179 0.8080 0.1050 0.047 Uiso 1 1 calc GR . . . .
C27 C 0.6416(4) 0.6618(4) 0.4414(3) 0.0375(11) Uani 1 1 d . . . . .
H27A H 0.6434 0.6184 0.4054 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.6555 0.6107 0.4860 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.7102 0.7082 0.4242 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.6666(5) 0.9601(4) 0.3681(2) 0.0332(10) Uani 1 1 d . . . . .
H25A H 0.5973 1.0088 0.3942 0.050 Uiso 1 1 calc GR . . . .
H25B H 0.7333 1.0037 0.3386 0.050 Uiso 1 1 calc GR . . . .
H25C H 0.7052 0.8998 0.4022 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.5048(5) 0.8041(4) 0.5124(2) 0.0357(10) Uani 1 1 d . . . . .
H29A H 0.5691 0.8548 0.4946 0.053 Uiso 1 1 calc GR . . . .
H29B H 0.5240 0.7529 0.5559 0.053 Uiso 1 1 calc GR . . . .
H29C H 0.4181 0.8475 0.5230 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.3402(6) 1.0361(4) 0.1372(3) 0.0490(14) Uani 1 1 d . . . . .
H20A H 0.4176 0.9797 0.1414 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.3640 1.1108 0.1271 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.3032 1.0274 0.0983 0.073 Uiso 1 1 calc GR . . . .
C23 C 0.7250(4) 0.8382(4) 0.2793(3) 0.0385(11) Uani 1 1 d . . . . .
H23A H 0.7623 0.7767 0.3132 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.7911 0.8845 0.2529 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.6945 0.8076 0.2457 0.058 Uiso 1 1 calc GR . . . .
C21 C 0.1114(6) 1.0976(4) 0.1993(3) 0.0562(17) Uani 1 1 d . . . . .
H21A H 0.0751 1.0764 0.1641 0.084 Uiso 1 1 calc GR . . . .
H21B H 0.1264 1.1753 0.1832 0.084 Uiso 1 1 calc GR . . . .
H21C H 0.0503 1.0901 0.2454 0.084 Uiso 1 1 calc GR . . . .
B1 B 0.6396(4) 0.4130(3) 0.1741(2) 0.0161(8) 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
Au1 P1 2.2201(9) . ?
Au1 O1 2.056(2) . ?
P1 C26 1.888(4) . ?
P1 C1 1.834(4) . ?
P1 C22 1.892(4) . ?
F10 C35 1.351(4) . ?
F6 C39 1.352(4) . ?
F11 C41 1.349(4) . ?
F1 C51 1.357(4) . ?
F5 C47 1.349(4) . ?
F15 C45 1.355(4) . ?
F9 C36 1.346(4) . ?
F12 C42 1.347(4) . ?
F8 C37 1.352(4) . ?
F7 C38 1.349(4) . ?
F4 C48 1.346(4) . ?
O1 C30 1.278(4) . ?
F14 C44 1.341(4) . ?
F2 C50 1.345(4) . ?
F3 C49 1.345(4) . ?
F13 C43 1.342(4) . ?
N1 C30 1.314(4) . ?
N1 C33 1.479(4) . ?
N1 B1 1.571(5) . ?
C45 C40 1.390(5) . ?
C45 C44 1.388(5) . ?
C7 C6 1.513(5) . ?
C7 C12 1.416(5) . ?
C7 C8 1.419(5) . ?
C30 C31 1.503(5) . ?
C6 C1 1.409(5) . ?
C6 C5 1.408(5) . ?
C41 C40 1.403(5) . ?
C41 C42 1.380(5) . ?
C40 B1 1.651(5) . ?
C39 C34 1.392(5) . ?
C39 C38 1.372(5) . ?
C11 C10 1.391(5) . ?
C11 C12 1.391(5) . ?
C26 C28 1.521(5) . ?
C26 C27 1.526(5) . ?
C26 C29 1.543(5) . ?
C34 C35 1.389(5) . ?
C34 B1 1.664(5) . ?
C10 C16 1.525(5) . ?
C10 C9 1.392(5) . ?
C31 C32 1.523(5) . ?
C46 C47 1.393(5) . ?
C46 C51 1.390(5) . ?
C46 B1 1.653(5) . ?
C38 C37 1.387(5) . ?
C13 C12 1.522(5) . ?
C13 C14 1.531(5) . ?
C13 C15 1.531(5) . ?
C33 C32 1.541(5) . ?
C47 C48 1.388(5) . ?
C51 C50 1.380(5) . ?
C35 C36 1.392(5) . ?
C42 C43 1.376(6) . ?
C36 C37 1.368(6) . ?
C16 C17 1.526(5) . ?
C16 C18 1.523(6) . ?
C44 C43 1.380(6) . ?
C1 C2 1.402(5) . ?
C9 C8 1.391(5) . ?
C50 C49 1.372(6) . ?
C8 C19 1.529(6) . ?
C4 C5 1.377(6) . ?
C4 C3 1.374(6) . ?
C48 C49 1.372(6) . ?
C19 C20 1.528(7) . ?
C19 C21 1.536(7) . ?
C2 C3 1.384(6) . ?
C22 C24 1.521(6) . ?
C22 C25 1.534(5) . ?
C22 C23 1.539(6) . ?

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
O1 Au1 P1 172.76(8) . . ?
C26 P1 Au1 110.25(12) . . ?
C26 P1 C22 111.70(17) . . ?
C1 P1 Au1 112.44(12) . . ?
C1 P1 C26 107.14(16) . . ?
C1 P1 C22 108.15(18) . . ?
C22 P1 Au1 107.21(12) . . ?
C30 O1 Au1 122.6(2) . . ?
C30 N1 C33 111.1(3) . . ?
C30 N1 B1 121.2(3) . . ?
C33 N1 B1 127.6(3) . . ?
F15 C45 C40 121.1(3) . . ?
F15 C45 C44 114.2(3) . . ?
C44 C45 C40 124.7(4) . . ?
C12 C7 C6 121.1(3) . . ?
C12 C7 C8 119.4(3) . . ?
C8 C7 C6 118.9(3) . . ?
O1 C30 N1 121.8(3) . . ?
O1 C30 C31 126.6(3) . . ?
N1 C30 C31 111.6(3) . . ?
C1 C6 C7 126.7(3) . . ?
C5 C6 C7 115.5(3) . . ?
C5 C6 C1 117.7(3) . . ?
F11 C41 C40 119.7(3) . . ?
F11 C41 C42 115.8(3) . . ?
C42 C41 C40 124.5(3) . . ?
C45 C40 C41 112.7(3) . . ?
C45 C40 B1 127.2(3) . . ?
C41 C40 B1 119.4(3) . . ?
F6 C39 C34 119.1(3) . . ?
F6 C39 C38 115.7(3) . . ?
C38 C39 C34 125.2(3) . . ?
C10 C11 C12 122.7(3) . . ?
C28 C26 P1 107.7(2) . . ?
C28 C26 C27 109.2(3) . . ?
C28 C26 C29 106.1(3) . . ?
C27 C26 P1 108.3(3) . . ?
C27 C26 C29 110.2(3) . . ?
C29 C26 P1 115.2(3) . . ?
C39 C34 B1 118.6(3) . . ?
C35 C34 C39 113.4(3) . . ?
C35 C34 B1 127.8(3) . . ?
C11 C10 C16 120.5(3) . . ?
C11 C10 C9 117.6(3) . . ?
C9 C10 C16 121.8(3) . . ?
C30 C31 C32 103.0(3) . . ?
C47 C46 B1 127.7(3) . . ?
C51 C46 C47 113.6(3) . . ?
C51 C46 B1 118.3(3) . . ?
F7 C38 C39 121.9(3) . . ?
F7 C38 C37 119.2(3) . . ?
C39 C38 C37 118.8(3) . . ?
C12 C13 C14 113.3(3) . . ?
C12 C13 C15 109.1(3) . . ?
C15 C13 C14 109.7(3) . . ?
N1 C33 C32 104.1(3) . . ?
F5 C47 C46 121.3(3) . . ?
F5 C47 C48 115.2(3) . . ?
C48 C47 C46 123.5(3) . . ?
C31 C32 C33 103.2(3) . . ?
F1 C51 C46 119.2(3) . . ?
F1 C51 C50 116.1(3) . . ?
C50 C51 C46 124.6(3) . . ?
F10 C35 C34 121.4(3) . . ?
F10 C35 C36 115.2(3) . . ?
C34 C35 C36 123.4(3) . . ?
C7 C12 C13 121.8(3) . . ?
C11 C12 C7 118.8(3) . . ?
C11 C12 C13 119.3(3) . . ?
F12 C42 C41 120.8(3) . . ?
F12 C42 C43 119.3(3) . . ?
C43 C42 C41 119.9(4) . . ?
F9 C36 C35 120.1(3) . . ?
F9 C36 C37 119.8(3) . . ?
C37 C36 C35 120.1(3) . . ?
C10 C16 C17 112.2(3) . . ?
C18 C16 C10 110.3(3) . . ?
C18 C16 C17 111.3(3) . . ?
F14 C44 C45 120.8(4) . . ?
F14 C44 C43 119.6(3) . . ?
C43 C44 C45 119.6(3) . . ?
F8 C37 C38 120.4(3) . . ?
F8 C37 C36 120.6(4) . . ?
C36 C37 C38 119.0(3) . . ?
C6 C1 P1 124.8(3) . . ?
C2 C1 P1 116.6(3) . . ?
C2 C1 C6 118.7(3) . . ?
F13 C43 C42 120.6(4) . . ?
F13 C43 C44 120.8(4) . . ?
C42 C43 C44 118.6(3) . . ?
C8 C9 C10 122.5(4) . . ?
F2 C50 C51 120.9(3) . . ?
F2 C50 C49 120.2(3) . . ?
C49 C50 C51 118.9(3) . . ?
C7 C8 C19 122.3(3) . . ?
C9 C8 C7 118.9(3) . . ?
C9 C8 C19 118.6(3) . . ?
C3 C4 C5 119.8(4) . . ?
F4 C48 C47 120.0(3) . . ?
F4 C48 C49 120.4(3) . . ?
C49 C48 C47 119.5(3) . . ?
C8 C19 C21 109.1(4) . . ?
C20 C19 C8 113.5(4) . . ?
C20 C19 C21 110.7(4) . . ?
F3 C49 C50 120.3(4) . . ?
F3 C49 C48 120.0(4) . . ?
C48 C49 C50 119.7(3) . . ?
C4 C5 C6 122.4(4) . . ?
C3 C2 C1 122.0(4) . . ?
C24 C22 P1 106.7(3) . . ?
C24 C22 C25 110.1(4) . . ?
C24 C22 C23 107.5(4) . . ?
C25 C22 P1 116.5(3) . . ?
C25 C22 C23 106.4(4) . . ?
C23 C22 P1 109.3(3) . . ?
C4 C3 C2 119.4(4) . . ?
N1 B1 C40 111.2(3) . . ?
N1 B1 C34 111.7(3) . . ?
N1 B1 C46 103.9(3) . . ?
C40 B1 C34 103.4(3) . . ?
C40 B1 C46 114.1(3) . . ?
C46 B1 C34 112.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT971_mo_6071_0m_a        
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From Au1             3.63 eA-3  
RESPONSE: This is within the expected range for residual density
around a heavy atom. The residual density is less than 10% of Z
for the atom (gold, Z = 79)
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_5790_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1919835'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H48 Au N P, 3(C H2 Cl2), C49 H9 B2 F30 N2'
_chemical_formula_sum            'C83 H63 Au B2 Cl6 F30 N3 P'
_chemical_formula_weight         2134.62
_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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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                   15.447(3)
_cell_length_b                   17.053(3)
_cell_length_c                   18.040(3)
_cell_angle_alpha                67.410(3)
_cell_angle_beta                 82.920(4)
_cell_angle_gamma                84.125(4)
_cell_volume                     4345.9(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.944
_cell_measurement_theta_min      2.305
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.006
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0574 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.8535. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79273
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.014
_diffrn_reflns_theta_min         1.726
_diffrn_ambient_temperature      100.13
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18725
_reflns_number_total             20754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.153
_refine_diff_density_min         -2.389
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         20754
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0478P)²+9.8511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0929
_refine_special_details          SQUEEZE
_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. Rigid bond restraints
 Cl6, C83, Cl5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C83 \\sim Cl5 \\sim Cl6: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4.a Ternary CH refined with riding coordinates:
 C70(H70), C67(H67), C64(H64)
4.b Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C81(H81A,H81B), C83(H83A,H83B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C12(H12), C10(H10), C9(H9), C4(H4), C11(H11), C60(H60),
 C53(H53), C13(H13), C3(H3), C56(H56), C62(H62), C54(H54), C55(H55)
4.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C78(H78A,H78B,H78C), C74(H74A,H74B,H74C), C69(H69A,H69B,
 H69C), C80(H80A,H80B,H80C), C65(H65A,H65B,H65C), C75(H75A,H75B,H75C), C66(H66A,
 H66B,H66C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C),
 C76(H76A,H76B,H76C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Au1 Au 0.24171(2) 1.19865(2) 0.79675(2) 0.01377(4) Uani 1 1 d . . . . .
P1 P 0.10949(5) 1.17996(5) 0.76786(4) 0.01217(14) Uani 1 1 d . . . . .
Cl4 Cl 0.35566(7) 0.62412(7) 0.41597(7) 0.0410(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18463(9) 0.57676(12) 0.49831(9) 0.0662(4) Uani 1 1 d . . . . .
Cl1 Cl 0.22513(9) 0.92452(12) 0.24185(10) 0.0680(4) Uani 1 1 d . . . . .
Cl2 Cl 0.15244(11) 0.85949(13) 0.40842(10) 0.0846(6) Uani 1 1 d . . . . .
F6 F 0.71921(12) 0.71703(11) 0.57644(10) 0.0160(3) Uani 1 1 d . . . . .
F21 F 0.35162(11) 0.49725(10) 0.97404(10) 0.0143(3) Uani 1 1 d . . . . .
F15 F 0.39970(12) 0.76674(11) 0.63368(10) 0.0174(4) Uani 1 1 d . . . . .
F11 F 0.62824(12) 0.65388(11) 0.49575(10) 0.0162(4) Uani 1 1 d . . . . .
F5 F 0.64223(12) 0.61033(11) 0.81033(10) 0.0160(3) Uani 1 1 d . . . . .
F12 F 0.55992(13) 0.74133(12) 0.35984(10) 0.0217(4) Uani 1 1 d . . . . .
F30 F 0.24625(12) 0.72796(11) 0.73357(10) 0.0166(4) Uani 1 1 d . . . . .
F25 F 0.12065(12) 0.69336(11) 0.85540(10) 0.0166(4) Uani 1 1 d . . . . .
F26 F 0.11802(12) 0.47171(11) 0.77631(11) 0.0164(4) Uani 1 1 d . . . . .
F10 F 0.59131(12) 0.46665(11) 0.76038(11) 0.0179(4) Uani 1 1 d . . . . .
F24 F 0.11202(13) 0.75173(12) 0.97170(11) 0.0208(4) Uani 1 1 d . . . . .
F16 F 0.37475(12) 0.38768(11) 0.88709(10) 0.0170(4) Uani 1 1 d . . . . .
F22 F 0.34363(14) 0.56084(12) 1.08837(10) 0.0214(4) Uani 1 1 d . . . . .
F20 F 0.08627(12) 0.50033(12) 0.91915(11) 0.0191(4) Uani 1 1 d . . . . .
F23 F 0.22473(15) 0.68916(13) 1.08826(11) 0.0270(5) Uani 1 1 d . . . . .
F8 F 0.88172(13) 0.45599(13) 0.65683(12) 0.0259(4) Uani 1 1 d . . . . .
F7 F 0.86996(12) 0.62709(13) 0.57157(11) 0.0243(4) Uani 1 1 d . . . . .
F1 F 0.54318(13) 0.85716(11) 0.59710(11) 0.0193(4) Uani 1 1 d . . . . .
F9 F 0.73900(14) 0.37840(11) 0.74999(12) 0.0235(4) Uani 1 1 d . . . . .
F29 F 0.15447(15) 0.80821(12) 0.60820(12) 0.0281(5) Uani 1 1 d . . . . .
F27 F 0.03053(13) 0.55203(13) 0.65046(11) 0.0229(4) Uani 1 1 d . . . . .
F2 F 0.61707(15) 0.95119(12) 0.65299(13) 0.0270(4) Uani 1 1 d . . . . .
F17 F 0.32803(15) 0.23641(12) 0.98848(12) 0.0269(5) Uani 1 1 d . . . . .
F14 F 0.33124(13) 0.85217(14) 0.49523(12) 0.0269(4) Uani 1 1 d . . . . .
F4 F 0.71191(14) 0.70841(14) 0.86659(12) 0.0256(4) Uani 1 1 d . . . . .
F13 F 0.41056(14) 0.84156(14) 0.35547(11) 0.0275(5) Uani 1 1 d . . . . .
F19 F 0.04068(14) 0.34672(14) 1.02102(12) 0.0286(5) Uani 1 1 d . . . . .
F28 F 0.04508(14) 0.72161(14) 0.56345(12) 0.0292(5) Uani 1 1 d . . . . .
F3 F 0.70601(15) 0.88073(14) 0.78606(14) 0.0320(5) Uani 1 1 d . . . . .
F18 F 0.16059(17) 0.21222(13) 1.05696(12) 0.0334(5) Uani 1 1 d . . . . .
Cl6 Cl 0.89953(16) 0.4868(2) 0.83086(13) 0.1261(10) Uani 1 1 d . U . . .
N2 N 0.34803(15) 0.55780(15) 0.78752(13) 0.0093(4) Uani 1 1 d . . . . .
N3 N 0.47476(16) 0.60374(15) 0.71473(13) 0.0096(4) Uani 1 1 d . . . . .
N1 N 0.35914(18) 1.23391(16) 0.81070(15) 0.0163(5) Uani 1 1 d . . . . .
Cl5 Cl 0.8878(2) 0.6703(3) 0.7573(3) 0.1820(16) Uani 1 1 d . U . . .
C7 C 0.41676(18) 0.60595(17) 0.77645(16) 0.0097(5) Uani 1 1 d . . . . .
C49 C 0.4428(2) 0.75859(19) 0.56708(17) 0.0135(5) Uani 1 1 d . . . . .
C14 C 0.23136(19) 0.45201(18) 0.89373(16) 0.0125(5) Uani 1 1 d . . . . .
C5 C 0.4765(2) 0.52211(18) 0.62225(17) 0.0129(5) Uani 1 1 d . . . . .
H5 H 0.530604 0.540718 0.592192 0.015 Uiso 1 1 calc R . . . .
C25 C 0.19319(19) 0.68136(19) 0.71529(17) 0.0136(5) Uani 1 1 d . . . . .
C20 C 0.18754(19) 0.59575(18) 0.76360(17) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.36381(18) 0.52125(17) 0.72920(16) 0.0098(5) Uani 1 1 d . . . . .
C6 C 0.44184(19) 0.54970(17) 0.68429(16) 0.0103(5) Uani 1 1 d . . . . .
C38 C 0.58492(19) 0.72628(18) 0.70152(16) 0.0114(5) Uani 1 1 d . . . . .
C31 C 0.1806(2) 0.65929(18) 0.90917(17) 0.0137(5) Uani 1 1 d . . . . .
C52 C 0.0980(2) 1.07061(18) 0.77760(17) 0.0142(6) Uani 1 1 d . . . . .
C59 C 0.3232(2) 1.02293(18) 0.73812(17) 0.0140(6) Uani 1 1 d . . . . .
C27 C 0.29378(19) 0.56387(18) 0.96845(16) 0.0117(5) Uani 1 1 d . . . . .
C46 C 0.5208(2) 0.74829(19) 0.42818(17) 0.0155(6) Uani 1 1 d . . . . .
C37 C 0.7209(2) 0.63236(19) 0.61994(16) 0.0132(5) Uani 1 1 d . . . . .
C26 C 0.24286(18) 0.59657(18) 0.90331(16) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.3168(2) 0.46427(18) 0.71417(17) 0.0133(5) Uani 1 1 d . . . . .
H2 H 0.263821 0.443958 0.745491 0.016 Uiso 1 1 calc R . . . .
C32 C 0.64479(19) 0.59644(18) 0.66435(16) 0.0118(5) Uani 1 1 d . . . . .
C12 C 0.4946(2) 0.64530(19) 0.94726(17) 0.0153(6) Uani 1 1 d . . . . .
H12 H 0.527618 0.615281 0.991897 0.018 Uiso 1 1 calc R . . . .
C58 C 0.25951(19) 1.01576(18) 0.80316(17) 0.0131(5) Uani 1 1 d . . . . .
C70 C 0.2994(2) 1.02372(19) 0.65837(18) 0.0164(6) Uani 1 1 d . . . . .
H70 H 0.235448 1.039458 0.655042 0.020 Uiso 1 1 calc R . . . .
C44 C 0.52038(19) 0.70846(17) 0.57385(16) 0.0108(5) Uani 1 1 d . . . . .
C30 C 0.1740(2) 0.69073(19) 0.96995(18) 0.0156(6) Uani 1 1 d . . . . .
C10 C 0.4129(2) 0.77180(19) 0.86915(18) 0.0167(6) Uani 1 1 d . . . . .
H10 H 0.390123 0.828255 0.860313 0.020 Uiso 1 1 calc R . . . .
C9 C 0.39866(19) 0.73366(18) 0.81628(17) 0.0129(5) Uani 1 1 d . . . . .
H9 H 0.366652 0.764219 0.771019 0.015 Uiso 1 1 calc R . . . .
C8 C 0.43155(18) 0.65043(18) 0.82993(16) 0.0105(5) Uani 1 1 d . . . . .
C67 C 0.5342(2) 1.0102(2) 0.83422(19) 0.0166(6) Uani 1 1 d . . . . .
H67 H 0.568333 1.011870 0.782857 0.020 Uiso 1 1 calc R . . . .
C4 C 0.4291(2) 0.46701(19) 0.60666(17) 0.0141(6) Uani 1 1 d . . . . .
H4 H 0.450341 0.447975 0.564345 0.017 Uiso 1 1 calc R . . . .
C57 C 0.1659(2) 1.00566(19) 0.79600(17) 0.0139(6) Uani 1 1 d . . . . .
C11 C 0.4603(2) 0.7273(2) 0.93474(18) 0.0180(6) Uani 1 1 d . . . . .
H11 H 0.469426 0.753056 0.971182 0.022 Uiso 1 1 calc R . . . .
C60 C 0.4111(2) 1.02232(19) 0.74962(18) 0.0154(6) Uani 1 1 d . . . . .
H60 H 0.453907 1.027986 0.705574 0.018 Uiso 1 1 calc R . . . .
C53 C 0.0145(2) 1.0498(2) 0.7714(2) 0.0201(6) Uani 1 1 d . . . . .
H53 H -0.030789 1.093560 0.757587 0.024 Uiso 1 1 calc R . . . .
C43 C 0.5824(2) 0.81443(19) 0.66531(17) 0.0142(6) Uani 1 1 d . . . . .
C45 C 0.55605(19) 0.70423(18) 0.50059(17) 0.0127(5) Uani 1 1 d . . . . .
C13 C 0.48067(19) 0.60705(18) 0.89492(17) 0.0122(5) Uani 1 1 d . . . . .
H13 H 0.504726 0.551054 0.903373 0.015 Uiso 1 1 calc R . . . .
C61 C 0.4381(2) 1.01375(19) 0.82300(18) 0.0152(6) Uani 1 1 d . . . . .
C63 C 0.2863(2) 1.00538(19) 0.87911(17) 0.0149(6) Uani 1 1 d . . . . .
C15 C 0.2898(2) 0.38135(19) 0.91579(17) 0.0143(6) Uani 1 1 d . . . . .
C28 C 0.2901(2) 0.59392(19) 1.02935(17) 0.0152(6) Uani 1 1 d . . . . .
C64 C 0.2220(2) 0.9856(2) 0.95440(18) 0.0188(6) Uani 1 1 d . . . . .
H64 H 0.161352 0.994803 0.937330 0.023 Uiso 1 1 calc R . . . .
C3 C 0.3501(2) 0.43841(19) 0.65197(17) 0.0143(6) Uani 1 1 d . . . . .
H3 H 0.318849 0.400447 0.639669 0.017 Uiso 1 1 calc R . . . .
C19 C 0.1483(2) 0.4361(2) 0.93293(17) 0.0157(6) Uani 1 1 d . . . . .
C29 C 0.2298(2) 0.65921(19) 1.02935(17) 0.0179(6) Uani 1 1 d . . . . .
C47 C 0.4454(2) 0.7988(2) 0.42537(17) 0.0187(6) Uani 1 1 d . . . . .
C56 C 0.1450(2) 0.9232(2) 0.8090(2) 0.0210(7) Uani 1 1 d . . . . .
H56 H 0.189881 0.878878 0.821593 0.025 Uiso 1 1 calc R . . . .
C33 C 0.6563(2) 0.50993(19) 0.70906(17) 0.0135(5) Uani 1 1 d . . . . .
C42 C 0.6210(2) 0.8669(2) 0.69287(19) 0.0186(6) Uani 1 1 d . . . . .
C39 C 0.6311(2) 0.69496(18) 0.76995(17) 0.0133(5) Uani 1 1 d . . . . .
C24 C 0.1465(2) 0.7245(2) 0.64960(18) 0.0183(6) Uani 1 1 d . . . . .
C41 C 0.6654(2) 0.8313(2) 0.7607(2) 0.0206(7) Uani 1 1 d . . . . .
C40 C 0.6692(2) 0.7443(2) 0.80013(18) 0.0188(6) Uani 1 1 d . . . . .
C34 C 0.7341(2) 0.46237(19) 0.70656(18) 0.0167(6) Uani 1 1 d . . . . .
C48 C 0.4053(2) 0.8037(2) 0.49617(18) 0.0173(6) Uani 1 1 d . . . . .
C73 C 0.0214(2) 1.2052(2) 0.83876(19) 0.0169(6) Uani 1 1 d . . . . .
C79 C 0.0993(2) 1.3449(2) 0.6506(2) 0.0232(7) Uani 1 1 d . . . . .
H79A H 0.044350 1.360113 0.676784 0.035 Uiso 1 1 calc GR . . . .
H79B H 0.104141 1.381385 0.593247 0.035 Uiso 1 1 calc GR . . . .
H79C H 0.148554 1.352747 0.675992 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.7995(2) 0.5876(2) 0.61657(18) 0.0174(6) Uani 1 1 d . . . . .
C18 C 0.1230(2) 0.3572(2) 0.98671(18) 0.0199(6) Uani 1 1 d . . . . .
C62 C 0.3747(2) 1.00593(19) 0.88650(18) 0.0157(6) Uani 1 1 d . . . . .
H62 H 0.392338 1.000758 0.936884 0.019 Uiso 1 1 calc R . . . .
C21 C 0.1301(2) 0.55581(19) 0.73793(17) 0.0144(6) Uani 1 1 d . . . . .
C77 C 0.1005(2) 1.25118(19) 0.65990(18) 0.0172(6) Uani 1 1 d . . . . .
C23 C 0.0910(2) 0.6814(2) 0.62754(18) 0.0202(6) Uani 1 1 d . . . . .
C78 C 0.1837(2) 1.2302(2) 0.61358(19) 0.0216(7) Uani 1 1 d . . . . .
H78A H 0.234937 1.242498 0.633430 0.032 Uiso 1 1 calc GR . . . .
H78B H 0.182419 1.264972 0.555987 0.032 Uiso 1 1 calc GR . . . .
H78C H 0.186848 1.169837 0.621675 0.032 Uiso 1 1 calc GR . . . .
C35 C 0.8061(2) 0.5009(2) 0.65995(18) 0.0174(6) Uani 1 1 d . . . . .
C22 C 0.0827(2) 0.5962(2) 0.67194(18) 0.0178(6) Uani 1 1 d . . . . .
C54 C -0.0041(2) 0.9674(2) 0.7847(2) 0.0268(8) Uani 1 1 d . . . . .
H54 H -0.061414 0.954917 0.780506 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2674(2) 0.3013(2) 0.96950(18) 0.0195(6) Uani 1 1 d . . . . .
C74 C 0.0130(2) 1.1266(2) 0.91798(19) 0.0239(7) Uani 1 1 d . . . . .
H74A H -0.010573 1.080630 0.908101 0.036 Uiso 1 1 calc GR . . . .
H74B H -0.026432 1.141373 0.958170 0.036 Uiso 1 1 calc GR . . . .
H74C H 0.070711 1.107769 0.938060 0.036 Uiso 1 1 calc GR . . . .
C69 C 0.5619(2) 0.9274(2) 0.9014(2) 0.0243(7) Uani 1 1 d . . . . .
H69A H 0.529210 0.924118 0.952529 0.036 Uiso 1 1 calc GR . . . .
H69B H 0.624597 0.926103 0.905959 0.036 Uiso 1 1 calc GR . . . .
H69C H 0.549520 0.878940 0.888694 0.036 Uiso 1 1 calc GR . . . .
C50 C 0.4223(2) 1.26503(19) 0.80558(18) 0.0166(6) Uani 1 1 d . . . . .
C80 C 0.0220(2) 1.2378(2) 0.6231(2) 0.0252(7) Uani 1 1 d . . . . .
H80A H 0.024381 1.178676 0.627148 0.038 Uiso 1 1 calc GR . . . .
H80B H 0.023410 1.276055 0.566309 0.038 Uiso 1 1 calc GR . . . .
H80C H -0.032051 1.250116 0.652350 0.038 Uiso 1 1 calc GR . . . .
C65 C 0.2368(2) 0.8914(2) 1.0085(2) 0.0283(8) Uani 1 1 d . . . . .
H65A H 0.229662 0.855806 0.978290 0.042 Uiso 1 1 calc GR . . . .
H65B H 0.194240 0.877198 1.056008 0.042 Uiso 1 1 calc GR . . . .
H65C H 0.296112 0.881102 1.025688 0.042 Uiso 1 1 calc GR . . . .
C75 C -0.0686(2) 1.2336(2) 0.8058(2) 0.0231(7) Uani 1 1 d . . . . .
H75A H -0.063668 1.285585 0.757254 0.035 Uiso 1 1 calc GR . . . .
H75B H -0.110159 1.244749 0.846773 0.035 Uiso 1 1 calc GR . . . .
H75C H -0.089182 1.188550 0.792500 0.035 Uiso 1 1 calc GR . . . .
C17 C 0.1837(2) 0.2889(2) 1.00503(18) 0.0216(7) Uani 1 1 d . . . . .
C66 C 0.2299(2) 1.0424(2) 1.0009(2) 0.0245(7) Uani 1 1 d . . . . .
H66A H 0.286108 1.028733 1.024371 0.037 Uiso 1 1 calc GR . . . .
H66B H 0.182228 1.032634 1.044052 0.037 Uiso 1 1 calc GR . . . .
H66C H 0.226506 1.102167 0.964159 0.037 Uiso 1 1 calc GR . . . .
C51 C 0.5023(2) 1.3064(2) 0.7969(2) 0.0245(7) Uani 1 1 d . . . . .
H51A H 0.546823 1.287400 0.762788 0.037 Uiso 1 1 calc GR . . . .
H51B H 0.522970 1.291475 0.850168 0.037 Uiso 1 1 calc GR . . . .
H51C H 0.491213 1.368164 0.772018 0.037 Uiso 1 1 calc GR . . . .
C71 C 0.3168(3) 0.9350(2) 0.6551(2) 0.0256(7) Uani 1 1 d . . . . .
H71A H 0.379299 0.918215 0.658167 0.038 Uiso 1 1 calc GR . . . .
H71B H 0.299074 0.935948 0.604429 0.038 Uiso 1 1 calc GR . . . .
H71C H 0.283249 0.893978 0.700636 0.038 Uiso 1 1 calc GR . . . .
C72 C 0.3487(2) 1.0882(2) 0.58481(19) 0.0219(7) Uani 1 1 d . . . . .
H72A H 0.344960 1.143318 0.590643 0.033 Uiso 1 1 calc GR . . . .
H72B H 0.322571 1.094589 0.535854 0.033 Uiso 1 1 calc GR . . . .
H72C H 0.410198 1.067982 0.580922 0.033 Uiso 1 1 calc GR . . . .
C55 C 0.0621(2) 0.9036(2) 0.8043(2) 0.0268(8) Uani 1 1 d . . . . .
H55 H 0.050288 0.846586 0.814374 0.032 Uiso 1 1 calc R . . . .
C76 C 0.0515(2) 1.2782(2) 0.8578(2) 0.0262(7) Uani 1 1 d . . . . .
H76A H 0.107851 1.261061 0.880907 0.039 Uiso 1 1 calc GR . . . .
H76B H 0.008055 1.291077 0.896647 0.039 Uiso 1 1 calc GR . . . .
H76C H 0.057697 1.328857 0.808147 0.039 Uiso 1 1 calc GR . . . .
C68 C 0.5564(2) 1.0868(2) 0.8505(2) 0.0255(7) Uani 1 1 d . . . . .
H68A H 0.545616 1.138884 0.803632 0.038 Uiso 1 1 calc GR . . . .
H68B H 0.618141 1.080988 0.860505 0.038 Uiso 1 1 calc GR . . . .
H68C H 0.519835 1.089630 0.897918 0.038 Uiso 1 1 calc GR . . . .
B1 B 0.2524(2) 0.5513(2) 0.83718(18) 0.0101(6) Uani 1 1 d . . . . .
B2 B 0.5562(2) 0.65878(19) 0.66472(18) 0.0094(6) Uani 1 1 d . . . . .
C82 C 0.2759(3) 0.6332(3) 0.4911(3) 0.0371(9) Uani 1 1 d . . . . .
H82A H 0.301227 0.610990 0.543582 0.045 Uiso 1 1 calc R . . . .
H82B H 0.257452 0.693952 0.478304 0.045 Uiso 1 1 calc R . . . .
C81 C 0.2115(3) 0.9383(3) 0.3327(3) 0.0453(11) Uani 1 1 d . . . . .
H81A H 0.180777 0.994463 0.324715 0.054 Uiso 1 1 calc R . . . .
H81B H 0.269693 0.938518 0.350220 0.054 Uiso 1 1 calc R . . . .
C83 C 0.8967(5) 0.5851(9) 0.8418(6) 0.153(4) Uani 1 1 d . U . . .
H83A H 0.846825 0.587712 0.881088 0.183 Uiso 1 1 calc R . . . .
H83B H 0.950818 0.587649 0.864941 0.183 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
Au1 P1 2.2510(8) . ?
Au1 N1 2.041(3) . ?
P1 C52 1.830(3) . ?
P1 C73 1.884(3) . ?
P1 C77 1.871(3) . ?
Cl4 C82 1.757(4) . ?
Cl3 C82 1.751(5) . ?
Cl1 C81 1.728(5) . ?
Cl2 C81 1.744(5) . ?
F6 C37 1.352(3) . ?
F21 C27 1.351(3) . ?
F15 C49 1.348(3) . ?
F11 C45 1.351(3) . ?
F5 C39 1.347(3) . ?
F12 C46 1.346(3) . ?
F30 C25 1.347(3) . ?
F25 C31 1.347(3) . ?
F26 C21 1.353(3) . ?
F10 C33 1.344(3) . ?
F24 C30 1.346(3) . ?
F16 C15 1.349(4) . ?
F22 C28 1.340(3) . ?
F20 C19 1.347(4) . ?
F23 C29 1.336(3) . ?
F8 C35 1.338(3) . ?
F7 C36 1.345(4) . ?
F1 C43 1.348(3) . ?
F9 C34 1.342(3) . ?
F29 C24 1.343(4) . ?
F27 C22 1.339(4) . ?
F2 C42 1.336(4) . ?
F17 C16 1.340(4) . ?
F14 C48 1.338(4) . ?
F4 C40 1.340(4) . ?
F13 C47 1.339(3) . ?
F19 C18 1.342(4) . ?
F28 C23 1.343(3) . ?
F3 C41 1.337(4) . ?
F18 C17 1.337(4) . ?
Cl6 C83 1.757(12) . ?
N2 C7 1.357(4) . ?
N2 C1 1.402(3) . ?
N2 B1 1.621(4) . ?
N3 C7 1.350(3) . ?
N3 C6 1.401(3) . ?
N3 B2 1.609(4) . ?
N1 C50 1.135(4) . ?
Cl5 C83 1.663(12) . ?
C7 C8 1.487(4) . ?
C49 C44 1.388(4) . ?
C49 C48 1.378(4) . ?
C14 C15 1.387(4) . ?
C14 C19 1.386(4) . ?
C14 B1 1.648(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(4) . ?
C5 C4 1.376(4) . ?
C25 C20 1.389(4) . ?
C25 C24 1.378(4) . ?
C20 C21 1.390(4) . ?
C20 B1 1.655(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.393(4) . ?
C38 C43 1.388(4) . ?
C38 C39 1.397(4) . ?
C38 B2 1.651(4) . ?
C31 C26 1.390(4) . ?
C31 C30 1.383(4) . ?
C52 C57 1.415(4) . ?
C52 C53 1.400(4) . ?
C59 C58 1.411(4) . ?
C59 C70 1.523(4) . ?
C59 C60 1.396(4) . ?
C27 C26 1.395(4) . ?
C27 C28 1.373(4) . ?
C46 C45 1.380(4) . ?
C46 C47 1.370(5) . ?
C37 C32 1.392(4) . ?
C37 C36 1.374(4) . ?
C26 B1 1.638(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C32 C33 1.388(4) . ?
C32 B2 1.645(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C12 C13 1.384(4) . ?
C58 C57 1.500(4) . ?
C58 C63 1.421(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.532(4) . ?
C70 C72 1.534(4) . ?
C44 C45 1.393(4) . ?
C44 B2 1.665(4) . ?
C30 C29 1.368(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.392(4) . ?
C10 C11 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.396(4) . ?
C8 C13 1.391(4) . ?
C67 H67 1.0000 . ?
C67 C61 1.514(4) . ?
C67 C69 1.528(4) . ?
C67 C68 1.523(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.402(4) . ?
C57 C56 1.400(4) . ?
C11 H11 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C43 C42 1.389(4) . ?
C13 H13 0.9500 . ?
C61 C62 1.386(4) . ?
C63 C64 1.527(4) . ?
C63 C62 1.389(4) . ?
C15 C16 1.385(4) . ?
C28 C29 1.377(4) . ?
C64 H64 1.0000 . ?
C64 C65 1.537(5) . ?
C64 C66 1.526(5) . ?
C3 H3 0.9500 . ?
C19 C18 1.384(4) . ?
C47 C48 1.378(4) . ?
C56 H56 0.9500 . ?
C56 C55 1.377(5) . ?
C33 C34 1.386(4) . ?
C42 C41 1.374(5) . ?
C39 C40 1.372(4) . ?
C24 C23 1.369(5) . ?
C41 C40 1.375(5) . ?
C34 C35 1.367(5) . ?
C73 C74 1.541(4) . ?
C73 C75 1.536(5) . ?
C73 C76 1.540(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C77 1.540(4) . ?
C36 C35 1.381(4) . ?
C18 C17 1.378(5) . ?
C62 H62 0.9500 . ?
C21 C22 1.382(4) . ?
C77 C78 1.531(4) . ?
C77 C80 1.528(5) . ?
C23 C22 1.373(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.386(5) . ?
C16 C17 1.369(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C50 C51 1.447(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C55 H55 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 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 Au1 P1 171.37(8) . . ?
C52 P1 Au1 112.57(10) . . ?
C52 P1 C73 107.36(14) . . ?
C52 P1 C77 108.06(14) . . ?
C73 P1 Au1 110.05(10) . . ?
C77 P1 Au1 105.91(11) . . ?
C77 P1 C73 112.97(14) . . ?
C7 N2 C1 105.8(2) . . ?
C7 N2 B1 134.1(2) . . ?
C1 N2 B1 118.7(2) . . ?
C7 N3 C6 105.9(2) . . ?
C7 N3 B2 134.3(2) . . ?
C6 N3 B2 118.7(2) . . ?
C50 N1 Au1 167.7(3) . . ?
N2 C7 C8 124.4(2) . . ?
N3 C7 N2 112.4(2) . . ?
N3 C7 C8 123.0(3) . . ?
F15 C49 C44 119.3(2) . . ?
F15 C49 C48 115.5(3) . . ?
C48 C49 C44 125.3(3) . . ?
C15 C14 B1 127.9(3) . . ?
C19 C14 C15 113.6(3) . . ?
C19 C14 B1 118.0(3) . . ?
C6 C5 H5 121.3 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.3(3) . . ?
F30 C25 C20 119.1(3) . . ?
F30 C25 C24 115.9(3) . . ?
C24 C25 C20 125.0(3) . . ?
C25 C20 C21 112.8(3) . . ?
C25 C20 B1 119.4(3) . . ?
C21 C20 B1 127.6(3) . . ?
C6 C1 N2 107.9(2) . . ?
C6 C1 C2 121.1(3) . . ?
C2 C1 N2 131.0(3) . . ?
N3 C6 C5 130.6(3) . . ?
C1 C6 N3 108.0(2) . . ?
C1 C6 C5 121.3(3) . . ?
C43 C38 C39 112.5(3) . . ?
C43 C38 B2 127.6(2) . . ?
C39 C38 B2 119.0(2) . . ?
F25 C31 C26 121.5(3) . . ?
F25 C31 C30 114.8(3) . . ?
C30 C31 C26 123.6(3) . . ?
C57 C52 P1 124.3(2) . . ?
C53 C52 P1 116.8(2) . . ?
C53 C52 C57 118.7(3) . . ?
C58 C59 C70 121.7(3) . . ?
C60 C59 C58 118.8(3) . . ?
C60 C59 C70 119.2(3) . . ?
F21 C27 C26 119.1(2) . . ?
F21 C27 C28 115.8(2) . . ?
C28 C27 C26 125.1(3) . . ?
F12 C46 C45 120.2(3) . . ?
F12 C46 C47 119.5(3) . . ?
C47 C46 C45 120.3(3) . . ?
F6 C37 C32 119.0(3) . . ?
F6 C37 C36 116.4(3) . . ?
C36 C37 C32 124.6(3) . . ?
C31 C26 C27 113.0(3) . . ?
C31 C26 B1 127.3(3) . . ?
C27 C26 B1 119.2(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 H2 121.3 . . ?
C37 C32 B2 119.0(2) . . ?
C33 C32 C37 113.3(3) . . ?
C33 C32 B2 127.5(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C59 C58 C57 120.1(3) . . ?
C59 C58 C63 119.4(3) . . ?
C63 C58 C57 119.8(3) . . ?
C59 C70 H70 108.0 . . ?
C59 C70 C71 110.4(2) . . ?
C59 C70 C72 113.0(3) . . ?
C71 C70 H70 108.0 . . ?
C71 C70 C72 109.2(3) . . ?
C72 C70 H70 108.0 . . ?
C49 C44 C45 112.7(3) . . ?
C49 C44 B2 118.6(2) . . ?
C45 C44 B2 128.6(3) . . ?
F24 C30 C31 120.4(3) . . ?
F24 C30 C29 119.5(3) . . ?
C29 C30 C31 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C10 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C9 C8 C7 122.1(2) . . ?
C13 C8 C7 118.1(3) . . ?
C13 C8 C9 119.7(3) . . ?
C61 C67 H67 107.8 . . ?
C61 C67 C69 111.3(3) . . ?
C61 C67 C68 111.5(3) . . ?
C69 C67 H67 107.8 . . ?
C68 C67 H67 107.8 . . ?
C68 C67 C69 110.6(3) . . ?
C5 C4 H4 119.3 . . ?
C5 C4 C3 121.3(3) . . ?
C3 C4 H4 119.3 . . ?
C52 C57 C58 126.6(3) . . ?
C56 C57 C52 117.7(3) . . ?
C56 C57 C58 115.7(3) . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.4(3) . . ?
C61 C60 H60 118.8 . . ?
C52 C53 H53 118.9 . . ?
C54 C53 C52 122.2(3) . . ?
C54 C53 H53 118.9 . . ?
F1 C43 C38 121.9(3) . . ?
F1 C43 C42 113.4(3) . . ?
C38 C43 C42 124.7(3) . . ?
F11 C45 C46 114.5(2) . . ?
F11 C45 C44 121.6(3) . . ?
C46 C45 C44 123.9(3) . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C60 C61 C67 121.0(3) . . ?
C62 C61 C67 120.9(3) . . ?
C62 C61 C60 118.0(3) . . ?
C58 C63 C64 121.8(3) . . ?
C62 C63 C58 119.0(3) . . ?
C62 C63 C64 119.0(3) . . ?
F16 C15 C14 120.9(3) . . ?
F16 C15 C16 115.4(3) . . ?
C16 C15 C14 123.7(3) . . ?
F22 C28 C27 121.4(3) . . ?
F22 C28 C29 119.8(3) . . ?
C27 C28 C29 118.8(3) . . ?
C63 C64 H64 108.3 . . ?
C63 C64 C65 108.6(3) . . ?
C65 C64 H64 108.3 . . ?
C66 C64 C63 112.8(3) . . ?
C66 C64 H64 108.3 . . ?
C66 C64 C65 110.5(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
F20 C19 C14 119.5(3) . . ?
F20 C19 C18 116.1(3) . . ?
C18 C19 C14 124.5(3) . . ?
F23 C29 C30 120.9(3) . . ?
F23 C29 C28 119.9(3) . . ?
C30 C29 C28 119.2(3) . . ?
F13 C47 C46 120.7(3) . . ?
F13 C47 C48 120.5(3) . . ?
C46 C47 C48 118.7(3) . . ?
C57 C56 H56 118.6 . . ?
C55 C56 C57 122.7(3) . . ?
C55 C56 H56 118.6 . . ?
F10 C33 C32 121.1(3) . . ?
F10 C33 C34 115.1(3) . . ?
C34 C33 C32 123.8(3) . . ?
F2 C42 C43 120.6(3) . . ?
F2 C42 C41 120.0(3) . . ?
C41 C42 C43 119.4(3) . . ?
F5 C39 C38 119.8(3) . . ?
F5 C39 C40 115.3(3) . . ?
C40 C39 C38 124.9(3) . . ?
F29 C24 C25 120.5(3) . . ?
F29 C24 C23 120.3(3) . . ?
C23 C24 C25 119.2(3) . . ?
F3 C41 C42 120.0(3) . . ?
F3 C41 C40 121.1(3) . . ?
C42 C41 C40 118.8(3) . . ?
F4 C40 C39 120.6(3) . . ?
F4 C40 C41 119.7(3) . . ?
C39 C40 C41 119.7(3) . . ?
F9 C34 C33 120.0(3) . . ?
F9 C34 C35 119.9(3) . . ?
C35 C34 C33 120.1(3) . . ?
F14 C48 C49 121.1(3) . . ?
F14 C48 C47 119.9(3) . . ?
C47 C48 C49 119.0(3) . . ?
C74 C73 P1 108.6(2) . . ?
C75 C73 P1 115.2(2) . . ?
C75 C73 C74 109.7(3) . . ?
C75 C73 C76 107.6(3) . . ?
C76 C73 P1 107.5(2) . . ?
C76 C73 C74 108.0(3) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
F7 C36 C37 120.9(3) . . ?
F7 C36 C35 119.7(3) . . ?
C37 C36 C35 119.5(3) . . ?
F19 C18 C19 120.8(3) . . ?
F19 C18 C17 120.0(3) . . ?
C17 C18 C19 119.2(3) . . ?
C61 C62 C63 122.4(3) . . ?
C61 C62 H62 118.8 . . ?
C63 C62 H62 118.8 . . ?
F26 C21 C20 121.2(3) . . ?
F26 C21 C22 114.6(3) . . ?
C22 C21 C20 124.2(3) . . ?
C79 C77 P1 109.8(2) . . ?
C78 C77 P1 105.5(2) . . ?
C78 C77 C79 108.8(3) . . ?
C80 C77 P1 114.8(2) . . ?
C80 C77 C79 109.7(3) . . ?
C80 C77 C78 108.0(3) . . ?
F28 C23 C24 120.6(3) . . ?
F28 C23 C22 120.3(3) . . ?
C24 C23 C22 119.1(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
F8 C35 C34 120.8(3) . . ?
F8 C35 C36 120.4(3) . . ?
C34 C35 C36 118.7(3) . . ?
F27 C22 C21 120.0(3) . . ?
F27 C22 C23 120.3(3) . . ?
C23 C22 C21 119.7(3) . . ?
C53 C54 H54 120.5 . . ?
C53 C54 C55 119.0(3) . . ?
C55 C54 H54 120.5 . . ?
F17 C16 C15 120.1(3) . . ?
F17 C16 C17 119.8(3) . . ?
C17 C16 C15 120.1(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C50 C51 178.5(4) . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
F18 C17 C18 120.1(3) . . ?
F18 C17 C16 121.1(3) . . ?
C16 C17 C18 118.9(3) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2 B1 C14 111.8(2) . . ?
N2 B1 C20 101.9(2) . . ?
N2 B1 C26 113.7(2) . . ?
C14 B1 C20 113.2(2) . . ?
C26 B1 C14 102.5(2) . . ?
C26 B1 C20 114.2(2) . . ?
N3 B2 C38 115.0(2) . . ?
N3 B2 C32 110.7(2) . . ?
N3 B2 C44 102.0(2) . . ?
C38 B2 C44 112.0(2) . . ?
C32 B2 C38 104.3(2) . . ?
C32 B2 C44 113.1(2) . . ?
Cl4 C82 H82A 109.4 . . ?
Cl4 C82 H82B 109.4 . . ?
Cl3 C82 Cl4 111.3(2) . . ?
Cl3 C82 H82A 109.4 . . ?
Cl3 C82 H82B 109.4 . . ?
H82A C82 H82B 108.0 . . ?
Cl1 C81 Cl2 113.0(3) . . ?
Cl1 C81 H81A 109.0 . . ?
Cl1 C81 H81B 109.0 . . ?
Cl2 C81 H81A 109.0 . . ?
Cl2 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
Cl6 C83 H83A 108.5 . . ?
Cl6 C83 H83B 108.5 . . ?
Cl5 C83 Cl6 115.1(4) . . ?
Cl5 C83 H83A 108.5 . . ?
Cl5 C83 H83B 108.5 . . ?
H83A C83 H83B 107.5 . . ?

_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_mo_5864_0m_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1919836'
loop_
_audit_author_name
_audit_author_address
'Derek Wozniak' 'Temple University'
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H57 Au B2 F30 N3 O2 P'
_chemical_formula_weight         1887.82

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4352(19)
_cell_length_b                   20.494(3)
_cell_length_c                   17.462(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.794(4)
_cell_angle_gamma                90
_cell_volume                     4044.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.955
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37159
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.180
_diffrn_reflns_theta_max         27.962
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_point_group_measured_fraction_full 0.878
_reflns_number_total             16341
_reflns_number_gt                14278
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_max     0.681
_reflns_Friedel_fraction_full    0.749

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4959 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16341
_refine_ls_number_parameters     1068
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_restrained_S_all      0.855
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Au1 Au 0.77993(2) 0.35670(2) 0.34136(2) 0.02188(5) Uani 1 1 d . . . . .
P1 P 0.83443(11) 0.27456(6) 0.42407(7) 0.0173(3) Uani 1 1 d . . . . .
F5 F 0.3709(2) 0.67856(12) 0.84961(13) 0.0156(5) Uani 1 1 d . . . . .
F1 F 0.4572(2) 0.57688(13) 1.09602(14) 0.0173(6) Uani 1 1 d . . . . .
F4 F 0.4767(2) 0.78674(12) 0.90863(15) 0.0202(6) Uani 1 1 d . . . . .
F20 F -0.00711(17) 0.35455(19) 1.20572(11) 0.0181(5) Uani 1 1 d . . . . .
F15 F 0.1884(2) 0.46641(13) 0.83440(15) 0.0175(6) Uani 1 1 d . . . . .
F30 F 0.3843(2) 0.45849(13) 1.21624(15) 0.0212(6) Uani 1 1 d . . . . .
F25 F 0.2617(2) 0.37023(12) 1.29894(13) 0.0201(7) Uani 1 1 d . . . . .
F16 F 0.0810(2) 0.39534(12) 0.95333(13) 0.0171(6) Uani 1 1 d . . . . .
F21 F 0.2099(2) 0.28609(13) 1.04239(15) 0.0190(6) Uani 1 1 d . . . . .
F6 F 0.5854(2) 0.52546(13) 0.97089(14) 0.0188(6) Uani 1 1 d . . . . .
F2 F 0.5621(3) 0.68488(16) 1.15331(17) 0.0234(7) Uani 1 1 d . . . . .
F10 F 0.2957(2) 0.55449(13) 0.74676(14) 0.0177(6) Uani 1 1 d . . . . .
F11 F 0.1822(2) 0.68264(12) 0.93024(14) 0.0155(5) Uani 1 1 d . . . . .
F19 F -0.2173(2) 0.30678(13) 1.14240(15) 0.0230(6) Uani 1 1 d . . . . .
F3 F 0.5709(2) 0.79244(14) 1.06192(15) 0.0249(6) Uani 1 1 d . . . . .
F22 F 0.2964(2) 0.17269(13) 1.09801(16) 0.0247(6) Uani 1 1 d . . . . .
F26 F -0.0331(2) 0.48345(13) 1.17783(15) 0.0209(6) Uani 1 1 d . . . . .
F13 F -0.1516(2) 0.59559(15) 0.77879(15) 0.0269(7) Uani 1 1 d . . . . .
F12 F -0.0360(2) 0.69562(13) 0.86091(15) 0.0216(6) Uani 1 1 d . . . . .
F24 F 0.3482(2) 0.25712(14) 1.35135(15) 0.0263(7) Uani 1 1 d . . . . .
F8 F 0.6811(2) 0.49687(15) 0.72274(15) 0.0280(7) Uani 1 1 d . . . . .
F9 F 0.4552(2) 0.52923(15) 0.65990(14) 0.0270(7) Uani 1 1 d . . . . .
F17 F -0.1273(2) 0.34852(19) 0.89315(13) 0.0267(7) Uani 1 1 d . . . . .
F14 F -0.0373(2) 0.47956(14) 0.76964(15) 0.0246(6) Uani 1 1 d . . . . .
F23 F 0.3721(2) 0.15714(14) 1.25299(18) 0.0293(7) Uani 1 1 d . . . . .
O1 O -0.2149(3) 0.66447(18) 1.0885(2) 0.0257(9) Uani 1 1 d . . . . .
F7 F 0.7423(2) 0.49648(14) 0.88128(15) 0.0240(7) Uani 1 1 d . . . . .
F27 F -0.0092(3) 0.58103(14) 1.27775(16) 0.0319(7) Uani 1 1 d . . . . .
F18 F -0.2811(2) 0.30443(15) 0.98480(16) 0.0297(7) Uani 1 1 d . . . . .
F29 F 0.4049(3) 0.55801(15) 1.31605(18) 0.0342(7) Uani 1 1 d . . . . .
F28 F 0.2090(3) 0.61981(15) 1.34928(17) 0.0377(8) Uani 1 1 d . . . . .
N3 N 0.3215(3) 0.50022(17) 0.98313(19) 0.0102(7) Uani 1 1 d . . . . .
O2 O -0.0666(3) 0.73371(16) 1.13161(18) 0.0209(7) Uani 1 1 d . . . . .
N2 N 0.2529(3) 0.43582(19) 1.0674(2) 0.0119(8) Uani 1 1 d . . . . .
C78 C 0.2837(4) 0.4873(2) 1.2303(3) 0.0175(11) Uani 1 1 d . . . . .
C1 C 0.7170(5) 0.2095(3) 0.4138(3) 0.0236(13) Uani 1 1 d . . . . .
C34 C 0.2408(3) 0.4943(2) 1.0323(2) 0.0107(9) Uani 1 1 d . . . . .
C46 C -0.0390(4) 0.5882(2) 0.8133(2) 0.0164(10) Uani 1 1 d . . . . .
C39 C -0.0510(4) 0.5809(2) 1.0309(2) 0.0147(10) Uani 1 1 d . . . . .
H39 H -0.132052 0.575063 1.010055 0.018 Uiso 1 1 calc R U . . .
C71 C 0.2915(4) 0.2229(2) 1.1469(3) 0.0169(10) Uani 1 1 d . . . . .
C63 C -0.0979(3) 0.3506(3) 0.9707(2) 0.0178(9) Uani 1 1 d . . . . .
C36 C 0.1852(4) 0.5993(2) 1.0900(2) 0.0133(9) Uani 1 1 d . U . . .
H36 H 0.266283 0.605728 1.110426 0.016 Uiso 1 1 calc R U . . .
N1 N 0.7374(4) 0.4247(2) 0.2558(2) 0.0288(10) Uani 1 1 d . . . . .
C61 C 0.0460(4) 0.3810(2) 1.0835(2) 0.0129(9) Uani 1 1 d . . . . .
C49 C 0.4025(4) 0.6230(2) 0.9698(2) 0.0118(9) Uani 1 1 d . . . . .
C62 C 0.0094(4) 0.3758(2) 1.0043(2) 0.0148(10) Uani 1 1 d . . . . .
C65 C -0.1437(4) 0.3303(2) 1.0960(3) 0.0176(10) Uani 1 1 d . . . . .
C72 C 0.2466(4) 0.2820(2) 1.1195(3) 0.0147(10) Uani 1 1 d . . . . .
C50 C 0.4158(4) 0.6781(2) 0.9257(2) 0.0133(9) Uani 1 1 d . . . . .
C41 C -0.1116(4) 0.6783(2) 1.0982(3) 0.0170(10) Uani 1 1 d . . . . .
C47 C 0.0195(4) 0.6387(2) 0.8535(3) 0.0151(10) Uani 1 1 d . . . . .
C29 C 1.0417(4) 0.4529(3) 0.5177(3) 0.0229(11) Uani 1 1 d . . . . .
H29 H 1.047363 0.405465 0.530976 0.027 Uiso 1 1 calc R U . . .
C16 C 0.8433(3) 0.3674(2) 0.5475(2) 0.0150(11) Uani 1 1 d . . . . .
C73 C 0.1745(4) 0.4640(2) 1.1925(2) 0.0133(9) Uani 1 1 d . . . . .
C66 C -0.0358(3) 0.3557(3) 1.1271(2) 0.0153(8) Uani 1 1 d . . . . .
C48 C 0.1362(4) 0.6308(2) 0.8885(2) 0.0127(9) Uani 1 1 d . . . . .
C38 C -0.0166(4) 0.6345(2) 1.0777(2) 0.0145(10) Uani 1 1 d . . . . .
C15 C 0.8563(4) 0.3816(2) 0.6265(3) 0.0205(10) Uani 1 1 d . . . . .
H15 H 0.844940 0.425319 0.641836 0.025 Uiso 1 1 calc R U . . .
C58 C 0.6008(4) 0.5098(2) 0.7687(3) 0.0167(10) Uani 1 1 d . . . . .
C59 C 0.6315(4) 0.5100(2) 0.8480(3) 0.0169(10) Uani 1 1 d . . . . .
C68 C 0.2722(4) 0.3247(2) 1.2447(3) 0.0168(10) Uani 1 1 d . . . . .
C14 C 0.8848(4) 0.3353(2) 0.6832(3) 0.0221(11) Uani 1 1 d . . . . .
H14 H 0.892722 0.346781 0.736404 0.027 Uiso 1 1 calc R U . . .
C53 C 0.5138(4) 0.6832(2) 1.0776(3) 0.0152(10) Uani 1 1 d . . . . .
C67 C 0.2375(3) 0.3372(2) 1.1660(2) 0.0125(10) Uani 1 1 d . . . . .
C32 C 0.3448(4) 0.4044(2) 1.0408(2) 0.0142(9) Uani 1 1 d . . . . .
H32 H 0.374784 0.362411 1.056479 0.017 Uiso 1 1 calc R U . . .
C22 C 0.7010(4) 0.4449(2) 0.4675(3) 0.0207(11) Uani 1 1 d . . . . .
C52 C 0.5201(4) 0.7374(2) 1.0316(3) 0.0178(10) Uani 1 1 d . . . . .
C43 C 0.2009(4) 0.5746(2) 0.8832(2) 0.0121(10) Uani 1 1 d . . . . .
C33 C 0.3847(4) 0.4434(2) 0.9888(3) 0.0142(9) Uani 1 1 d . . . . .
H33 H 0.446883 0.433172 0.960527 0.017 Uiso 1 1 calc R U . . .
C18 C 0.9124(4) 0.4675(2) 0.4840(3) 0.0186(10) Uani 1 1 d . . . . .
C12 C 0.8870(4) 0.2559(2) 0.5829(3) 0.0194(10) Uani 1 1 d . . . . .
H12 H 0.896990 0.211796 0.568431 0.023 Uiso 1 1 calc R U . . .
C37 C 0.1017(4) 0.6444(2) 1.1053(2) 0.0146(9) Uani 1 1 d . . . . .
H37 H 0.125947 0.682242 1.134832 0.017 Uiso 1 1 calc R U . . .
C74 C 0.0788(4) 0.4981(2) 1.2120(2) 0.0160(10) Uani 1 1 d . . . . .
C11 C 0.8584(4) 0.3018(2) 0.5243(3) 0.0152(10) Uani 1 1 d . . . . .
C57 C 0.4857(4) 0.5251(2) 0.7369(3) 0.0175(10) Uani 1 1 d . . . . .
C17 C 0.8177(4) 0.4263(2) 0.4947(3) 0.0194(11) Uani 1 1 d . . . . .
C54 C 0.4569(4) 0.6283(2) 1.0458(2) 0.0125(9) Uani 1 1 d . . . . .
C2 C 0.7613(5) 0.1415(3) 0.4386(3) 0.0308(14) Uani 1 1 d . . . . .
H2A H 0.820446 0.127637 0.406822 0.046 Uiso 1 1 calc R U . . .
H2B H 0.694781 0.110867 0.431629 0.046 Uiso 1 1 calc R U . . .
H2C H 0.797232 0.142356 0.493241 0.046 Uiso 1 1 calc R U . . .
C75 C 0.0884(4) 0.5496(2) 1.2628(3) 0.0219(11) Uani 1 1 d . . . . .
C44 C 0.1357(4) 0.5247(2) 0.8420(2) 0.0140(10) Uani 1 1 d . . . . .
C69 C 0.3164(4) 0.2658(2) 1.2745(3) 0.0192(10) Uani 1 1 d . . . . .
C40 C 0.0311(4) 0.5362(2) 1.0146(2) 0.0138(9) Uani 1 1 d . U . . .
H40 H 0.006586 0.499682 0.982664 0.017 Uiso 1 1 calc R U . . .
C45 C 0.0198(4) 0.5299(2) 0.8081(3) 0.0170(10) Uani 1 1 d . . . . .
C76 C 0.1978(5) 0.5699(2) 1.2987(3) 0.0246(11) Uani 1 1 d . . . . .
C20 C 0.7720(5) 0.5469(3) 0.4194(3) 0.0268(13) Uani 1 1 d . . . . .
C56 C 0.4034(4) 0.5391(2) 0.7847(2) 0.0126(9) Uani 1 1 d . . . . .
C64 C -0.1757(4) 0.3282(2) 1.0173(3) 0.0208(10) Uani 1 1 d . . . . .
C13 C 0.9018(4) 0.2710(2) 0.6609(3) 0.0224(11) Uani 1 1 d . . . . .
H13 H 0.923144 0.238073 0.698827 0.027 Uiso 1 1 calc R U . . .
C19 C 0.8880(5) 0.5269(3) 0.4458(3) 0.0268(12) Uani 1 1 d . . . . .
H19 H 0.951728 0.554407 0.437514 0.032 Uiso 1 1 calc R U . . .
C23 C 0.5956(4) 0.4048(3) 0.4832(3) 0.0250(11) Uani 1 1 d . . . . .
H23 H 0.624884 0.360587 0.501387 0.030 Uiso 1 1 calc R U . . .
C42 C -0.1528(4) 0.7779(3) 1.1564(3) 0.0244(12) Uani 1 1 d . . . . .
H42A H -0.201939 0.796605 1.110774 0.037 Uiso 1 1 calc R U . . .
H42B H -0.111512 0.813002 1.187682 0.037 Uiso 1 1 calc R U . . .
H42C H -0.203012 0.753883 1.187379 0.037 Uiso 1 1 calc R U . . .
C30 C 1.0761(5) 0.4910(3) 0.5921(3) 0.0360(14) Uani 1 1 d . . . . .
H30A H 1.052089 0.536704 0.583643 0.054 Uiso 1 1 calc R U . . .
H30B H 1.162038 0.488778 0.607772 0.054 Uiso 1 1 calc R U . . .
H30C H 1.036474 0.472299 0.632907 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6600(5) 0.2069(3) 0.3279(3) 0.0338(13) Uani 1 1 d . . . . .
H3A H 0.622480 0.248944 0.312865 0.051 Uiso 1 1 calc R U . . .
H3B H 0.600164 0.172310 0.320686 0.051 Uiso 1 1 calc R U . . .
H3C H 0.721039 0.197852 0.295623 0.051 Uiso 1 1 calc R U . . .
C60 C 0.5461(4) 0.5245(2) 0.8936(2) 0.0133(9) Uani 1 1 d . . . . .
C55 C 0.4275(4) 0.5374(2) 0.8655(3) 0.0120(10) Uani 1 1 d . . . . .
C70 C 0.3284(4) 0.2146(2) 1.2250(3) 0.0198(12) Uani 1 1 d . . . . .
C24 C 0.5029(5) 0.3959(3) 0.4111(3) 0.0324(13) Uani 1 1 d . . . . .
H24A H 0.470258 0.438475 0.393675 0.049 Uiso 1 1 calc R U . . .
H24B H 0.439183 0.367675 0.423581 0.049 Uiso 1 1 calc R U . . .
H24C H 0.539842 0.375715 0.369888 0.049 Uiso 1 1 calc R U . . .
B2 B 0.3367(4) 0.5595(2) 0.9266(3) 0.0122(10) Uani 1 1 d . . . . .
C51 C 0.4710(4) 0.7344(2) 0.9550(2) 0.0130(9) Uani 1 1 d . . . . .
C6 C 1.0455(5) 0.1962(3) 0.4603(3) 0.0322(13) Uani 1 1 d . . . . .
H6A H 1.060891 0.216911 0.511477 0.048 Uiso 1 1 calc R U . . .
H6B H 1.120762 0.183561 0.444218 0.048 Uiso 1 1 calc R U . . .
H6C H 0.996418 0.157318 0.462993 0.048 Uiso 1 1 calc R U . . .
B1 B 0.1761(4) 0.4055(3) 1.1282(3) 0.0136(11) Uani 1 1 d . . . . .
C7 C 1.0595(4) 0.3043(3) 0.4006(3) 0.0312(13) Uani 1 1 d . . . . .
H7A H 1.022821 0.334431 0.360358 0.047 Uiso 1 1 calc R U . . .
H7B H 1.137542 0.291142 0.389331 0.047 Uiso 1 1 calc R U . . .
H7C H 1.068418 0.326024 0.451128 0.047 Uiso 1 1 calc R U . . .
C8 C 0.9635(5) 0.2129(3) 0.3206(3) 0.0322(13) Uani 1 1 d . . . . .
H8A H 0.923607 0.170711 0.322272 0.048 Uiso 1 1 calc R U . . .
H8B H 1.040618 0.206423 0.303851 0.048 Uiso 1 1 calc R U . . .
H8C H 0.914909 0.241839 0.284002 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6212(5) 0.2278(3) 0.4622(3) 0.0305(13) Uani 1 1 d . . . . .
H4A H 0.655875 0.229706 0.517023 0.046 Uiso 1 1 calc R U . . .
H4B H 0.558307 0.194890 0.454886 0.046 Uiso 1 1 calc R U . . .
H4C H 0.588060 0.270513 0.445586 0.046 Uiso 1 1 calc R U . . .
C5 C 0.9813(4) 0.2439(3) 0.4020(3) 0.0239(11) Uani 1 1 d . . . . .
C31 C 1.1283(5) 0.4666(3) 0.4606(3) 0.0337(13) Uani 1 1 d . . . . .
H31A H 1.096372 0.448728 0.409632 0.051 Uiso 1 1 calc R U . . .
H31B H 1.204653 0.446027 0.479453 0.051 Uiso 1 1 calc R U . . .
H31C H 1.139269 0.513824 0.456255 0.051 Uiso 1 1 calc R U . . .
C35 C 0.1511(4) 0.5443(2) 1.0448(2) 0.0120(9) Uani 1 1 d . U . . .
C77 C 0.2969(4) 0.5385(2) 1.2812(3) 0.0220(11) Uani 1 1 d . . . . .
C26 C 0.7479(5) 0.6135(3) 0.3842(3) 0.0337(13) Uani 1 1 d . . . . .
H26 H 0.823870 0.638436 0.392333 0.040 Uiso 1 1 calc R U . . .
C27 C 0.7058(5) 0.6091(3) 0.2967(3) 0.0410(15) Uani 1 1 d . . . . .
H27A H 0.766254 0.587205 0.271836 0.062 Uiso 1 1 calc R U . . .
H27B H 0.692213 0.653117 0.275327 0.062 Uiso 1 1 calc R U . . .
H27C H 0.631870 0.584117 0.287061 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6907(5) 0.4939(3) 0.1305(3) 0.0383(15) Uani 1 1 d . . . . .
H10A H 0.738862 0.478410 0.092288 0.057 Uiso 1 1 calc R U . . .
H10B H 0.708490 0.539945 0.142133 0.057 Uiso 1 1 calc R U . . .
H10C H 0.606688 0.489163 0.109437 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6816(5) 0.5047(3) 0.4306(3) 0.0295(14) Uani 1 1 d . . . . .
H21 H 0.602376 0.517414 0.412183 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6569(5) 0.6519(3) 0.4236(4) 0.0460(16) Uani 1 1 d . . . . .
H28A H 0.578022 0.632968 0.408705 0.069 Uiso 1 1 calc R U . . .
H28B H 0.655996 0.697654 0.407072 0.069 Uiso 1 1 calc R U . . .
H28C H 0.679031 0.649563 0.480028 0.069 Uiso 1 1 calc R U . . .
C9 C 0.7181(4) 0.4552(3) 0.2019(3) 0.0293(12) Uani 1 1 d . . . . .
C25 C 0.5389(5) 0.4365(3) 0.5478(3) 0.0411(15) Uani 1 1 d . . . . .
H25A H 0.597648 0.439775 0.594788 0.062 Uiso 1 1 calc R U . . .
H25B H 0.472101 0.409856 0.558455 0.062 Uiso 1 1 calc R U . . .
H25C H 0.510710 0.480253 0.531525 0.062 Uiso 1 1 calc R U . . .


_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
Au1 N1 2.046(4) . ?
Au1 P1 2.2435(13) . ?
P1 C11 1.818(5) . ?
P1 C1 1.881(6) . ?
P1 C5 1.887(5) . ?
F5 C50 1.349(5) . ?
F1 C54 1.371(5) . ?
F4 C51 1.350(5) . ?
F20 C66 1.361(4) . ?
F15 C44 1.352(5) . ?
F30 C78 1.349(5) . ?
F25 C68 1.348(5) . ?
F16 C62 1.358(4) . ?
F21 C72 1.350(5) . ?
F6 C60 1.356(5) . ?
F2 C53 1.353(5) . ?
F10 C56 1.343(5) . ?
F11 C48 1.349(5) . ?
F19 C65 1.344(5) . ?
F3 C52 1.339(5) . ?
F22 C71 1.343(5) . ?
F26 C74 1.360(5) . ?
F13 C46 1.344(5) . ?
F12 C47 1.344(5) . ?
F24 C69 1.347(5) . ?
F8 C58 1.334(4) . ?
F9 C57 1.340(5) . ?
F17 C63 1.345(4) . ?
F14 C45 1.344(5) . ?
F23 C70 1.343(5) . ?
O1 C41 1.201(5) . ?
F7 C59 1.340(5) . ?
F27 C75 1.348(5) . ?
F18 C64 1.342(5) . ?
F29 C77 1.351(5) . ?
F28 C76 1.345(5) . ?
N3 C34 1.359(5) . ?
N3 C33 1.366(5) . ?
N3 B2 1.591(6) . ?
O2 C41 1.342(6) . ?
O2 C42 1.452(5) . ?
N2 C34 1.343(6) . ?
N2 C32 1.373(5) . ?
N2 B1 1.603(6) . ?
C78 C77 1.368(7) . ?
C78 C73 1.405(6) . ?
C1 C2 1.522(8) . ?
C1 C4 1.529(7) . ?
C1 C3 1.541(7) . ?
C34 C35 1.489(6) . ?
C46 C47 1.367(6) . ?
C46 C45 1.382(7) . ?
C39 C40 1.371(6) . ?
C39 C38 1.390(6) . ?
C39 H39 0.9500 . ?
C71 C72 1.373(6) . ?
C71 C70 1.374(7) . ?
C63 C64 1.373(6) . ?
C63 C62 1.376(6) . ?
C36 C37 1.384(6) . ?
C36 C35 1.397(6) . ?
C36 H36 0.9500 . ?
N1 C9 1.124(6) . ?
C61 C62 1.387(6) . ?
C61 C66 1.393(5) . ?
C61 B1 1.649(7) . ?
C49 C54 1.382(6) . ?
C49 C50 1.389(6) . ?
C49 B2 1.628(7) . ?
C65 C64 1.367(6) . ?
C65 C66 1.372(6) . ?
C72 C67 1.406(6) . ?
C50 C51 1.376(6) . ?
C41 C38 1.495(6) . ?
C47 C48 1.389(6) . ?
C29 C30 1.515(7) . ?
C29 C31 1.535(6) . ?
C29 C18 1.535(6) . ?
C29 H29 1.0000 . ?
C16 C15 1.396(6) . ?
C16 C11 1.422(7) . ?
C16 C17 1.521(7) . ?
C73 C74 1.384(6) . ?
C73 B1 1.645(7) . ?
C48 C43 1.379(6) . ?
C38 C37 1.380(6) . ?
C15 C14 1.373(6) . ?
C15 H15 0.9500 . ?
C58 C59 1.376(6) . ?
C58 C57 1.384(6) . ?
C59 C60 1.384(6) . ?
C68 C69 1.380(6) . ?
C68 C67 1.394(6) . ?
C14 C13 1.396(7) . ?
C14 H14 0.9500 . ?
C53 C54 1.374(6) . ?
C53 C52 1.379(6) . ?
C67 B1 1.659(7) . ?
C32 C33 1.341(6) . ?
C32 H32 0.9500 . ?
C22 C21 1.388(7) . ?
C22 C17 1.399(7) . ?
C22 C23 1.519(7) . ?
C52 C51 1.372(6) . ?
C43 C44 1.399(6) . ?
C43 B2 1.649(7) . ?
C33 H33 0.9500 . ?
C18 C19 1.395(7) . ?
C18 C17 1.408(7) . ?
C12 C13 1.382(6) . ?
C12 C11 1.391(6) . ?
C12 H12 0.9500 . ?
C37 H37 0.9500 . ?
C74 C75 1.373(6) . ?
C57 C56 1.380(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C75 C76 1.374(7) . ?
C44 C45 1.371(6) . ?
C69 C70 1.380(7) . ?
C40 C35 1.402(6) . ?
C40 H40 0.9500 . ?
C76 C77 1.377(7) . ?
C20 C21 1.384(8) . ?
C20 C19 1.396(7) . ?
C20 C26 1.505(8) . ?
C56 C55 1.397(6) . ?
C13 H13 0.9500 . ?
C19 H19 0.9500 . ?
C23 C24 1.527(7) . ?
C23 C25 1.529(6) . ?
C23 H23 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C60 C55 1.395(6) . ?
C55 B2 1.663(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 C5 1.519(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C5 1.530(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C5 1.541(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 C27 1.533(8) . ?
C26 C28 1.548(8) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C10 C9 1.471(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
N1 Au1 P1 172.99(12) . . ?
C11 P1 C1 108.1(2) . . ?
C11 P1 C5 106.9(2) . . ?
C1 P1 C5 112.9(2) . . ?
C11 P1 Au1 112.08(17) . . ?
C1 P1 Au1 110.26(18) . . ?
C5 P1 Au1 106.63(16) . . ?
C34 N3 C33 106.3(3) . . ?
C34 N3 B2 127.5(3) . . ?
C33 N3 B2 126.2(3) . . ?
C41 O2 C42 115.1(4) . . ?
C34 N2 C32 107.2(4) . . ?
C34 N2 B1 128.2(4) . . ?
C32 N2 B1 124.5(4) . . ?
F30 C78 C77 116.3(4) . . ?
F30 C78 C73 119.1(4) . . ?
C77 C78 C73 124.6(4) . . ?
C2 C1 C4 107.6(5) . . ?
C2 C1 C3 108.6(4) . . ?
C4 C1 C3 108.3(4) . . ?
C2 C1 P1 114.8(4) . . ?
C4 C1 P1 109.5(4) . . ?
C3 C1 P1 107.9(4) . . ?
N2 C34 N3 109.6(4) . . ?
N2 C34 C35 124.9(4) . . ?
N3 C34 C35 125.5(4) . . ?
F13 C46 C47 120.4(4) . . ?
F13 C46 C45 120.7(4) . . ?
C47 C46 C45 118.9(4) . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
F22 C71 C72 120.2(4) . . ?
F22 C71 C70 120.0(4) . . ?
C72 C71 C70 119.8(4) . . ?
F17 C63 C64 120.0(4) . . ?
F17 C63 C62 120.7(4) . . ?
C64 C63 C62 119.3(4) . . ?
C37 C36 C35 120.4(4) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C9 N1 Au1 170.0(5) . . ?
C62 C61 C66 113.0(4) . . ?
C62 C61 B1 127.4(4) . . ?
C66 C61 B1 119.2(4) . . ?
C54 C49 C50 113.3(4) . . ?
C54 C49 B2 128.0(4) . . ?
C50 C49 B2 118.4(4) . . ?
F16 C62 C63 114.8(4) . . ?
F16 C62 C61 120.7(4) . . ?
C63 C62 C61 124.5(4) . . ?
F19 C65 C64 119.9(4) . . ?
F19 C65 C66 120.3(4) . . ?
C64 C65 C66 119.8(4) . . ?
F21 C72 C71 116.5(4) . . ?
F21 C72 C67 119.2(4) . . ?
C71 C72 C67 124.4(4) . . ?
F5 C50 C51 116.3(4) . . ?
F5 C50 C49 119.6(4) . . ?
C51 C50 C49 124.1(4) . . ?
O1 C41 O2 124.4(4) . . ?
O1 C41 C38 124.0(4) . . ?
O2 C41 C38 111.6(4) . . ?
F12 C47 C46 120.3(4) . . ?
F12 C47 C48 119.7(4) . . ?
C46 C47 C48 120.0(4) . . ?
C30 C29 C31 110.7(4) . . ?
C30 C29 C18 109.7(4) . . ?
C31 C29 C18 113.3(4) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C18 C29 H29 107.6 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 C17 114.5(4) . . ?
C11 C16 C17 126.8(4) . . ?
C74 C73 C78 113.1(4) . . ?
C74 C73 B1 128.9(4) . . ?
C78 C73 B1 117.8(4) . . ?
F20 C66 C65 117.2(4) . . ?
F20 C66 C61 118.6(4) . . ?
C65 C66 C61 124.2(4) . . ?
F11 C48 C43 121.7(4) . . ?
F11 C48 C47 114.4(4) . . ?
C43 C48 C47 123.9(4) . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 C41 122.5(4) . . ?
C39 C38 C41 117.7(4) . . ?
C14 C15 C16 123.0(5) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
F8 C58 C59 120.8(4) . . ?
F8 C58 C57 120.3(4) . . ?
C59 C58 C57 118.9(4) . . ?
F7 C59 C58 121.0(4) . . ?
F7 C59 C60 119.9(4) . . ?
C58 C59 C60 119.1(4) . . ?
F25 C68 C69 114.0(4) . . ?
F25 C68 C67 121.6(4) . . ?
C69 C68 C67 124.4(4) . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
F2 C53 C54 120.9(4) . . ?
F2 C53 C52 119.9(4) . . ?
C54 C53 C52 119.2(4) . . ?
C68 C67 C72 112.8(4) . . ?
C68 C67 B1 125.9(4) . . ?
C72 C67 B1 120.9(4) . . ?
C33 C32 N2 107.8(4) . . ?
C33 C32 H32 126.1 . . ?
N2 C32 H32 126.1 . . ?
C21 C22 C17 118.3(5) . . ?
C21 C22 C23 119.2(5) . . ?
C17 C22 C23 122.3(5) . . ?
F3 C52 C51 120.7(4) . . ?
F3 C52 C53 120.4(4) . . ?
C51 C52 C53 118.8(4) . . ?
C48 C43 C44 113.3(4) . . ?
C48 C43 B2 127.1(4) . . ?
C44 C43 B2 119.3(4) . . ?
C32 C33 N3 109.1(3) . . ?
C32 C33 H33 125.4 . . ?
N3 C33 H33 125.4 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 C29 117.6(4) . . ?
C17 C18 C29 123.2(4) . . ?
C13 C12 C11 123.6(5) . . ?
C13 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
F26 C74 C75 115.5(4) . . ?
F26 C74 C73 120.5(4) . . ?
C75 C74 C73 124.0(4) . . ?
C12 C11 C16 117.1(4) . . ?
C12 C11 P1 119.0(4) . . ?
C16 C11 P1 123.9(4) . . ?
F9 C57 C56 119.7(4) . . ?
F9 C57 C58 120.1(4) . . ?
C56 C57 C58 120.1(4) . . ?
C22 C17 C18 120.3(5) . . ?
C22 C17 C16 120.5(4) . . ?
C18 C17 C16 118.5(4) . . ?
F1 C54 C53 114.6(4) . . ?
F1 C54 C49 120.7(4) . . ?
C53 C54 C49 124.7(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
F27 C75 C74 120.3(5) . . ?
F27 C75 C76 119.4(4) . . ?
C74 C75 C76 120.3(4) . . ?
F15 C44 C45 116.2(4) . . ?
F15 C44 C43 119.1(4) . . ?
C45 C44 C43 124.7(4) . . ?
F24 C69 C68 121.3(4) . . ?
F24 C69 C70 119.1(4) . . ?
C68 C69 C70 119.6(4) . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H40 119.8 . . ?
C35 C40 H40 119.8 . . ?
F14 C45 C44 121.3(4) . . ?
F14 C45 C46 119.5(4) . . ?
C44 C45 C46 119.2(4) . . ?
F28 C76 C75 121.2(4) . . ?
F28 C76 C77 120.1(5) . . ?
C75 C76 C77 118.7(5) . . ?
C21 C20 C19 117.6(5) . . ?
C21 C20 C26 121.9(5) . . ?
C19 C20 C26 120.4(5) . . ?
F10 C56 C57 114.2(4) . . ?
F10 C56 C55 121.9(4) . . ?
C57 C56 C55 123.9(4) . . ?
F18 C64 C65 121.4(4) . . ?
F18 C64 C63 119.5(4) . . ?
C65 C64 C63 119.1(4) . . ?
C12 C13 C14 118.9(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C22 C23 C24 112.7(4) . . ?
C22 C23 C25 109.9(4) . . ?
C24 C23 C25 109.9(4) . . ?
C22 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
O2 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F6 C60 C59 114.9(4) . . ?
F6 C60 C55 120.2(4) . . ?
C59 C60 C55 124.9(4) . . ?
C60 C55 C56 113.1(4) . . ?
C60 C55 B2 119.7(4) . . ?
C56 C55 B2 126.5(4) . . ?
F23 C70 C71 120.7(5) . . ?
F23 C70 C69 120.4(5) . . ?
C71 C70 C69 118.9(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 B2 C49 114.2(4) . . ?
N3 B2 C43 104.1(3) . . ?
C49 B2 C43 113.5(4) . . ?
N3 B2 C55 109.1(4) . . ?
C49 B2 C55 103.0(3) . . ?
C43 B2 C55 113.1(4) . . ?
F4 C51 C52 119.9(4) . . ?
F4 C51 C50 120.3(4) . . ?
C52 C51 C50 119.7(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 B1 C73 103.6(4) . . ?
N2 B1 C61 110.6(3) . . ?
C73 B1 C61 116.2(4) . . ?
N2 B1 C67 110.4(3) . . ?
C73 B1 C67 113.0(3) . . ?
C61 B1 C67 103.2(4) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 107.9(4) . . ?
C6 C5 C8 109.6(4) . . ?
C7 C5 C8 108.3(4) . . ?
C6 C5 P1 115.6(3) . . ?
C7 C5 P1 106.0(3) . . ?
C8 C5 P1 109.3(3) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 C35 C40 118.7(4) . . ?
C36 C35 C34 119.9(4) . . ?
C40 C35 C34 121.3(4) . . ?
F29 C77 C78 121.4(4) . . ?
F29 C77 C76 119.3(5) . . ?
C78 C77 C76 119.3(5) . . ?
C20 C26 C27 111.3(5) . . ?
C20 C26 C28 112.0(5) . . ?
C27 C26 C28 110.0(5) . . ?
C20 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C21 C22 123.2(5) . . ?
C20 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 C9 C10 178.7(7) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_refine_diff_density_max         1.834
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.076



