# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_8-2
_database_code_depnum_ccdc_archive 'CCDC 2070376'
loop_
_audit_author_name
_audit_author_address
'Wenlong Wang'
;Dongguan University of Technology
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H72 N6 P2'
_chemical_formula_sum            'C66 H72 N6 P2'
_chemical_formula_weight         1011.23
_chemical_absolute_configuration ad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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      tetragonal
_space_group_IT_number           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+1/4'
'y, -x, z+3/4'
'-x, y, -z'
'x, -y, -z+1/2'
'y, x, -z+3/4'
'-y, -x, -z+1/4'

_cell_length_a                   17.1786(5)
_cell_length_b                   17.1786(5)
_cell_length_c                   24.7552(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7305.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7894
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.4280
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25027
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.759
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    2.00    --  -40.98  38.00  60.00   99
  2  ω     -7.00  47.00   1.00    2.00    --   40.98 -38.00 150.00   54
  3  ω     35.00 106.00   1.00    3.00    --  106.95 -95.00  60.00   71
  4  ω     51.00 109.00   1.00    3.00    --  106.95 -95.00 150.00   58
  5  ω     30.00  62.00   1.00    2.00    --   40.98-125.00 -30.00   32
  6  ω     27.00 103.00   1.00    3.00    --  106.95 -95.00 -30.00   76
  7  ω     25.00  73.00   1.00    2.00    --   40.98-125.00-180.00   48
  8  ω     85.00 175.00   1.00    3.00    --  106.95  45.00-180.00   90
  9  ω     99.00 162.00   1.00    3.00    --  106.95 125.00   0.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0812406000
_diffrn_orient_matrix_UB_12      -0.0097605000
_diffrn_orient_matrix_UB_13      0.0255709000
_diffrn_orient_matrix_UB_21      -0.0085280000
_diffrn_orient_matrix_UB_22      0.0892333000
_diffrn_orient_matrix_UB_23      0.0031969000
_diffrn_orient_matrix_UB_31      -0.0370879000
_diffrn_orient_matrix_UB_32      0.0006127000
_diffrn_orient_matrix_UB_33      -0.0565531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.739
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.965
_reflns_number_gt                5907
_reflns_number_total             7230
_reflns_odcompleteness_completeness 99.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1968 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0679
_refine_ls_restrained_S_all      1.071
_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)+(0.1116P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1946
_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:
 C1(H1), C6(H6), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C32(H32A,H32B), C33(H33A,
 H33B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C13(H13), C15(H15), C17(H17), C20(H20), C21(H21),
 C25(H25), C27(H27), C28(H28), C30(H30)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.45460(7) 0.18479(6) 0.28794(4) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.2601(3) 0.1128(2) 0.59646(15) 0.0644(13) Uani 1 1 d . . . . .
N2 N 0.3807(3) 0.0296(2) 0.53957(13) 0.0529(10) Uani 1 1 d . . . . .
N3 N 0.6246(2) 0.5417(2) 0.33330(12) 0.0392(7) Uani 1 1 d . . . . .
C1 C 0.3667(4) 0.0205(3) 0.59775(17) 0.0639(16) Uani 1 1 d . . . . .
H1 H 0.396621 0.059762 0.617547 0.077 Uiso 1 1 calc R U . . .
C2 C 0.3935(4) -0.0605(3) 0.61491(18) 0.0665(16) Uani 1 1 d . . . . .
H2A H 0.368881 -0.099144 0.592018 0.080 Uiso 1 1 calc R U . . .
H2B H 0.449335 -0.064579 0.610046 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3733(5) -0.0771(4) 0.6737(2) 0.088(2) Uani 1 1 d . . . . .
H3A H 0.387179 -0.130381 0.682356 0.105 Uiso 1 1 calc R U . . .
H3B H 0.403212 -0.042912 0.696933 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2879(6) -0.0651(4) 0.6841(2) 0.099(3) Uani 1 1 d . . . . .
H4A H 0.277401 -0.073441 0.722179 0.119 Uiso 1 1 calc R U . . .
H4B H 0.258367 -0.103181 0.663752 0.119 Uiso 1 1 calc R U . . .
C5 C 0.2611(5) 0.0167(3) 0.6683(2) 0.095(3) Uani 1 1 d . . . . .
H5A H 0.286420 0.055021 0.691094 0.113 Uiso 1 1 calc R U . . .
H5B H 0.205290 0.021273 0.673384 0.113 Uiso 1 1 calc R U . . .
C6 C 0.2818(4) 0.0321(3) 0.60863(17) 0.0643(16) Uani 1 1 d . . . . .
H6 H 0.251523 -0.003143 0.585606 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2320(3) 0.1260(3) 0.55030(17) 0.0564(12) Uani 1 1 d . . . . .
H7 H 0.220421 0.083856 0.528089 0.068 Uiso 1 1 calc R U . . .
C8 C 0.2166(3) 0.2049(3) 0.53005(17) 0.0525(12) Uani 1 1 d . . . . .
C9 C 0.1994(3) 0.2149(3) 0.47600(17) 0.0542(12) Uani 1 1 d . . . . .
H9 H 0.194657 0.171736 0.453535 0.065 Uiso 1 1 calc R U . . .
C10 C 0.1892(3) 0.2901(3) 0.45490(17) 0.0531(12) Uani 1 1 d . . . . .
H10 H 0.177541 0.296640 0.418498 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1964(3) 0.3548(3) 0.48842(15) 0.0422(10) Uani 1 1 d . . . . .
C12 C 0.2137(3) 0.3455(3) 0.54308(14) 0.0405(9) Uani 1 1 d . . . . .
C13 C 0.2238(3) 0.2702(3) 0.56318(15) 0.0465(11) Uani 1 1 d . . . . .
H13 H 0.235723 0.263400 0.599529 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2235(3) 0.4137(3) 0.58041(15) 0.0466(10) Uani 1 1 d . . . . .
H14A H 0.273528 0.437046 0.574510 0.070 Uiso 1 1 calc R U . . .
H14B H 0.219816 0.396267 0.617174 0.070 Uiso 1 1 calc R U . . .
H14C H 0.183398 0.451256 0.573407 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4010(3) 0.0978(3) 0.52459(17) 0.0527(12) Uani 1 1 d . . . . .
H15 H 0.409644 0.135925 0.550578 0.063 Uiso 1 1 calc R U . . .
C16 C 0.4110(3) 0.1174(3) 0.46726(15) 0.0443(10) Uani 1 1 d . . . . .
C17 C 0.4091(3) 0.0622(3) 0.42631(15) 0.0491(11) Uani 1 1 d . . . . .
H17 H 0.399516 0.010532 0.435294 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4210(3) 0.0816(3) 0.37181(16) 0.0477(11) Uani 1 1 d . . . . .
C19 C 0.4361(3) 0.1598(3) 0.35897(14) 0.0408(9) Uani 1 1 d . . . . .
C20 C 0.4370(3) 0.2152(3) 0.40016(14) 0.0406(9) Uani 1 1 d . . . . .
H20 H 0.446147 0.267149 0.391547 0.049 Uiso 1 1 calc R U . . .
C21 C 0.4248(3) 0.1949(3) 0.45310(15) 0.0449(10) Uani 1 1 d . . . . .
H21 H 0.425747 0.233030 0.479767 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4157(4) 0.0193(3) 0.32943(19) 0.0633(15) Uani 1 1 d . . . . .
H22A H 0.372676 0.030161 0.305853 0.095 Uiso 1 1 calc R U . . .
H22B H 0.407994 -0.030257 0.346496 0.095 Uiso 1 1 calc R U . . .
H22C H 0.463050 0.018248 0.308844 0.095 Uiso 1 1 calc R U . . .
C23 C 0.4848(3) 0.2867(2) 0.29491(14) 0.0374(9) Uani 1 1 d . . . . .
C24 C 0.5644(2) 0.3037(2) 0.30243(13) 0.0370(9) Uani 1 1 d . . . . .
C25 C 0.5868(2) 0.3809(3) 0.30967(13) 0.0372(9) Uani 1 1 d . . . . .
H25 H 0.639244 0.392150 0.314927 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5336(2) 0.4417(2) 0.30929(12) 0.0330(8) Uani 1 1 d . . . . .
C27 C 0.4543(2) 0.4247(2) 0.30068(13) 0.0351(8) Uani 1 1 d . . . . .
H27 H 0.417838 0.464590 0.299509 0.042 Uiso 1 1 calc R U . . .
C28 C 0.4312(2) 0.3481(2) 0.29399(15) 0.0388(9) Uani 1 1 d . . . . .
H28 H 0.378734 0.337163 0.288745 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6252(3) 0.2405(3) 0.30457(18) 0.0497(11) Uani 1 1 d . . . . .
H29A H 0.676006 0.263307 0.301321 0.074 Uiso 1 1 calc R U . . .
H29B H 0.616939 0.204632 0.275390 0.074 Uiso 1 1 calc R U . . .
H29C H 0.621386 0.213340 0.338353 0.074 Uiso 1 1 calc R U . . .
C30 C 0.5564(2) 0.5228(2) 0.31753(14) 0.0372(9) Uani 1 1 d . . . . .
H30 H 0.520093 0.561841 0.311082 0.045 Uiso 1 1 calc R U . . .
C31 C 0.6386(3) 0.6232(3) 0.34458(15) 0.0406(9) Uani 1 1 d . . . . .
H31 H 0.603015 0.655010 0.322888 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7223(3) 0.6440(3) 0.33033(17) 0.0472(10) Uani 1 1 d . . . . .
H32A H 0.757339 0.609124 0.349228 0.057 Uiso 1 1 calc R U . . .
H32B H 0.730181 0.636771 0.291861 0.057 Uiso 1 1 calc R U . . .
C33 C 0.7419(3) 0.7272(3) 0.34516(19) 0.0537(12) Uani 1 1 d . . . . .
H33A H 0.710357 0.762499 0.323800 0.064 Uiso 1 1 calc R U . . .
H33B H 0.796171 0.737398 0.336952 0.064 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
P1 C11 1.845(5) 7 ?
P1 C19 1.837(4) . ?
P1 C23 1.834(4) . ?
N1 C6 1.467(7) . ?
N1 C7 1.261(6) . ?
N2 C1 1.469(5) . ?
N2 C15 1.277(6) . ?
N3 C30 1.277(5) . ?
N3 C31 1.447(6) . ?
C1 H1 0.9800 . ?
C1 C2 1.525(7) . ?
C1 C6 1.497(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.502(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.542(6) . ?
C6 H6 0.9800 . ?
C7 H7 0.9300 . ?
C7 C8 1.470(7) . ?
C8 C9 1.381(6) . ?
C8 C13 1.395(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.404(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(6) . ?
C11 C12 1.395(5) . ?
C12 C13 1.397(6) . ?
C12 C14 1.502(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.469(5) . ?
C16 C17 1.388(6) . ?
C16 C21 1.397(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.405(6) . ?
C18 C19 1.405(6) . ?
C18 C22 1.501(6) . ?
C19 C20 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.410(6) . ?
C23 C28 1.400(6) . ?
C24 C25 1.393(6) . ?
C24 C29 1.508(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(6) . ?
C26 C27 1.409(6) . ?
C26 C30 1.462(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(6) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C31 C31 1.552(7) 7 ?
C31 H31 0.9800 . ?
C31 C32 1.524(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.513(7) . ?
C33 C33 1.520(9) 7 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
C19 P1 C11 101.71(19) . 7 ?
C23 P1 C11 101.11(19) . 7 ?
C23 P1 C19 100.47(18) . . ?
C7 N1 C6 116.9(4) . . ?
C15 N2 C1 115.3(4) . . ?
C30 N3 C31 117.2(4) . . ?
N2 C1 H1 109.3 . . ?
N2 C1 C2 108.7(4) . . ?
N2 C1 C6 108.8(4) . . ?
C2 C1 H1 109.3 . . ?
C6 C1 H1 109.3 . . ?
C6 C1 C2 111.4(4) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(5) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.1(5) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.1(6) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C4 C5 C6 109.5(5) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N1 C6 C1 109.6(4) . . ?
N1 C6 C5 107.5(4) . . ?
N1 C6 H6 109.2 . . ?
C1 C6 C5 112.0(5) . . ?
C1 C6 H6 109.2 . . ?
C5 C6 H6 109.2 . . ?
N1 C7 H7 118.5 . . ?
N1 C7 C8 122.9(5) . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 C13 119.3(5) . . ?
C13 C8 C7 121.7(4) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 P1 121.4(3) . 7 ?
C10 C11 C12 120.3(4) . . ?
C12 C11 P1 118.3(3) . 7 ?
C11 C12 C13 118.6(4) . . ?
C11 C12 C14 122.1(4) . . ?
C13 C12 C14 119.3(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15 119.2 . . ?
N2 C15 C16 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 123.1(4) . . ?
C17 C16 C21 118.1(4) . . ?
C21 C16 C15 118.7(4) . . ?
C16 C17 H17 118.8 . . ?
C16 C17 C18 122.4(4) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 118.1(4) . . ?
C17 C18 C22 119.5(4) . . ?
C19 C18 C22 122.3(4) . . ?
C18 C19 P1 118.1(3) . . ?
C20 C19 P1 122.6(3) . . ?
C20 C19 C18 119.3(4) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 119.0(3) . . ?
C28 C23 P1 122.1(3) . . ?
C28 C23 C24 118.9(4) . . ?
C23 C24 C29 121.8(4) . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 C29 119.3(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 C30 122.7(4) . . ?
C27 C26 C30 118.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 H28 119.2 . . ?
C27 C28 C23 121.7(4) . . ?
C27 C28 H28 119.2 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C26 122.1(4) . . ?
N3 C30 H30 119.0 . . ?
C26 C30 H30 119.0 . . ?
N3 C31 C31 108.9(3) . 7 ?
N3 C31 H31 109.3 . . ?
N3 C31 C32 109.8(4) . . ?
C31 C31 H31 109.3 7 . ?
C32 C31 C31 110.2(3) . 7 ?
C32 C31 H31 109.3 . . ?
C31 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.1(4) . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
C32 C33 C33 110.8(3) . 7 ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C33 C33 H33A 109.5 7 . ?
C33 C33 H33B 109.5 7 . ?
H33A C33 H33B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C12 C13 -179.0(3) 7 . . . ?
P1 C11 C12 C14 -0.5(6) 7 . . . ?
P1 C19 C20 C21 -178.5(4) . . . . ?
P1 C23 C24 C25 -177.7(3) . . . . ?
P1 C23 C24 C29 0.4(5) . . . . ?
P1 C23 C28 C27 178.3(3) . . . . ?
N1 C7 C8 C9 168.2(5) . . . . ?
N1 C7 C8 C13 -7.5(8) . . . . ?
N2 C1 C2 C3 -174.3(5) . . . . ?
N2 C1 C6 N1 -65.5(5) . . . . ?
N2 C1 C6 C5 175.3(4) . . . . ?
N2 C15 C16 C17 -8.4(8) . . . . ?
N2 C15 C16 C21 173.0(5) . . . . ?
N3 C31 C32 C33 -175.8(4) . . . . ?
C1 N2 C15 C16 -175.0(5) . . . . ?
C1 C2 C3 C4 54.4(7) . . . . ?
C2 C1 C6 N1 174.6(4) . . . . ?
C2 C1 C6 C5 55.4(6) . . . . ?
C2 C3 C4 C5 -55.9(7) . . . . ?
C3 C4 C5 C6 55.8(8) . . . . ?
C4 C5 C6 N1 -176.0(7) . . . . ?
C4 C5 C6 C1 -55.6(8) . . . . ?
C6 N1 C7 C8 -172.3(5) . . . . ?
C6 C1 C2 C3 -54.4(6) . . . . ?
C7 N1 C6 C1 95.6(6) . . . . ?
C7 N1 C6 C5 -142.5(6) . . . . ?
C7 C8 C9 C10 -176.1(5) . . . . ?
C7 C8 C13 C12 176.1(5) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C8 C13 C12 0.4(8) . . . . ?
C9 C10 C11 P1 179.1(4) . . . 7 ?
C9 C10 C11 C12 -0.2(7) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
C10 C11 C12 C14 178.8(4) . . . . ?
C11 P1 C19 C18 84.5(4) 7 . . . ?
C11 P1 C19 C20 -96.0(4) 7 . . . ?
C11 P1 C23 C24 -165.6(3) 7 . . . ?
C11 P1 C23 C28 15.6(4) 7 . . . ?
C11 C12 C13 C8 -0.5(7) . . . . ?
C13 C8 C9 C10 -0.3(8) . . . . ?
C14 C12 C13 C8 -179.0(4) . . . . ?
C15 N2 C1 C2 -144.6(5) . . . . ?
C15 N2 C1 C6 93.9(5) . . . . ?
C15 C16 C17 C18 -178.1(5) . . . . ?
C15 C16 C21 C20 177.8(5) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C16 C17 C18 C22 -178.2(5) . . . . ?
C17 C16 C21 C20 -0.8(7) . . . . ?
C17 C18 C19 P1 178.2(4) . . . . ?
C17 C18 C19 C20 -1.3(7) . . . . ?
C18 C19 C20 C21 1.1(7) . . . . ?
C19 P1 C23 C24 90.1(3) . . . . ?
C19 P1 C23 C28 -88.7(3) . . . . ?
C19 C20 C21 C16 0.0(7) . . . . ?
C21 C16 C17 C18 0.5(8) . . . . ?
C22 C18 C19 P1 -3.1(7) . . . . ?
C22 C18 C19 C20 177.4(5) . . . . ?
C23 P1 C19 C18 -171.7(4) . . . . ?
C23 P1 C19 C20 7.8(4) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C23 C28 C27 -0.5(6) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
C24 C25 C26 C30 179.2(3) . . . . ?
C25 C26 C27 C28 1.4(5) . . . . ?
C25 C26 C30 N3 -10.4(5) . . . . ?
C26 C27 C28 C23 -0.8(5) . . . . ?
C27 C26 C30 N3 169.6(3) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C28 C23 C24 C29 179.2(4) . . . . ?
C29 C24 C25 C26 -178.6(3) . . . . ?
C30 N3 C31 C31 92.4(5) . . . 7 ?
C30 N3 C31 C32 -146.8(3) . . . . ?
C30 C26 C27 C28 -178.6(3) . . . . ?
C31 N3 C30 C26 -174.8(3) . . . . ?
C31 C31 C32 C33 -55.8(5) 7 . . . ?
C31 C32 C33 C33 56.6(6) . . . 7 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.989 -0.504 -0.083 2181.2 491.4 ?
2 0.328 0.405 0.183 24.5 0.0 ?
3 0.328 0.595 0.317 24.5 0.0 ?
4 0.405 0.328 0.567 24.5 0.0 ?
5 0.405 0.672 0.933 24.5 0.0 ?
6 0.595 0.328 0.433 24.5 0.0 ?
7 0.595 0.672 0.067 24.5 0.0 ?
8 0.672 0.405 0.817 24.5 0.0 ?
9 0.672 0.595 0.683 24.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-08-05
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.924
_oxdiff_exptl_absorpt_empirical_full_min 0.446
####################################################################### 
# 
# 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_20191127_3_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2070417'
loop_
_audit_author_name
_audit_author_address
'Wenlong Wang'
;Dongguan University of Technology
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2019-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C60 H50 F12 N6 P2), 0.04(C H2 Cl2)'
_chemical_formula_sum            'C H Cl0.01 F N P'
_chemical_formula_weight         77.23
_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'
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'
Cl Cl 0.1484 0.1585 '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      hexagonal
_space_group_IT_number           179
_space_group_name_H-M_alt        'P 65 2 2'
_space_group_name_Hall           'P 65 2 (0 0 1)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'

_cell_length_a                   23.8636(12)
_cell_length_b                   23.8636(12)
_cell_length_c                   22.2433(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10969.9(12)
_cell_formula_units_Z            155
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.703
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6674
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1311 before and 0.0431 after correction.
The Ratio of minimum to maximum transmission is 0.8951.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             5907
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      250.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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         0.760
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                3606
_reflns_number_total             8447
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 1105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.022
_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)+(0.1826P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2522
_refine_ls_wR_factor_ref         0.3238
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H00E(0.5) H00F(0.5)
3.a Ternary CH refined with riding coordinates:
 C009(H009), C011(H011), C012(H012)
3.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00N(H00C,H00D), C00Z(H00E,H00F), C013(H01A,H01B), C014(H01C,
 H01D), C015(H01E,H01F), C016(H01G,H01H)
3.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00W(H00W), C00X(H00X), N00Y(H00Y), C010(H010)
;
_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
P001 P 0.58007(16) 0.60894(17) 0.73142(9) 0.1207(11) Uani 1 1 d . . . . .
Cl00 Cl 0.3413(2) 0.56414(17) 0.76702(12) 0.1528(13) Uani 1 1 d . . . . .
F003 F 0.4538(3) 0.7277(3) 0.72922(18) 0.1116(16) Uani 1 1 d . . . . .
F004 F 0.4816(3) 0.6551(3) 0.54293(19) 0.133(2) Uani 1 1 d . . . . .
N005 N 0.3760(3) 0.7107(3) 0.6268(2) 0.0844(16) Uani 1 1 d . . . . .
F006 F 0.4941(4) 0.3755(4) 0.6203(3) 0.159(3) Uani 1 1 d . . . . .
C007 C 0.4258(4) 0.7147(4) 0.6031(3) 0.0844(19) Uani 1 1 d . . . . .
H007 H 0.438420 0.733139 0.564622 0.101 Uiso 1 1 calc R . . . .
F008 F 0.3455(5) 0.4109(4) 0.7180(4) 0.177(3) Uani 1 1 d . . . . .
C009 C 0.3356(4) 0.7272(4) 0.5903(3) 0.0790(18) Uani 1 1 d . . . . .
H009 H 0.358331 0.747178 0.552240 0.095 Uiso 1 1 calc R . . . .
F00A F 0.5126(5) 0.3835(5) 0.7986(4) 0.202(4) Uani 1 1 d . . . . .
C00B C 0.5371(4) 0.6424(4) 0.6900(3) 0.095(2) Uani 1 1 d . . . . .
C00C C 0.4762(4) 0.6953(4) 0.6957(3) 0.087(2) Uani 1 1 d . . . . .
F00D F 0.2955(5) 0.2116(6) 0.5498(4) 0.190(3) Uani 1 1 d . . . . .
C00E C 0.4649(4) 0.6914(4) 0.6336(3) 0.083(2) Uani 1 1 d . . . . .
C00F C 0.3225(5) 0.7750(4) 0.6243(3) 0.090(2) Uani 1 1 d . . . . .
H00A H 0.305743 0.757760 0.664451 0.108 Uiso 1 1 calc R . . . .
H00B H 0.363145 0.815951 0.629314 0.108 Uiso 1 1 calc R . . . .
C00G C 0.5174(6) 0.5254(5) 0.7402(3) 0.114(4) Uani 1 1 d . . . . .
C00H C 0.4927(4) 0.6620(5) 0.6035(3) 0.096(2) Uani 1 1 d . . . . .
C00I C 0.3975(7) 0.3721(6) 0.4937(4) 0.115(3) Uani 1 1 d . . . . .
C00J C 0.3952(9) 0.2932(9) 0.5895(4) 0.141(5) Uani 1 1 d . . . . .
C00K C 0.4913(12) 0.4214(11) 0.7731(5) 0.165(7) Uani 1 1 d . . . . .
C00L C 0.4469(8) 0.3552(8) 0.5788(5) 0.131(4) Uani 1 1 d . . . . .
N00M N 0.3412(8) 0.2089(7) 0.6660(5) 0.158(4) Uani 1 1 d . . . . .
C00N C 0.2746(5) 0.7872(5) 0.5917(4) 0.114(3) Uani 1 1 d . . . . .
H00C H 0.294853 0.811829 0.555070 0.137 Uiso 1 1 calc R . . . .
H00D H 0.263529 0.813746 0.617224 0.137 Uiso 1 1 calc R . . . .
C00O C 0.5275(5) 0.6377(5) 0.6288(3) 0.107(3) Uani 1 1 d . . . . .
H00O H 0.544947 0.617711 0.604819 0.129 Uiso 1 1 calc R . . . .
C00P C 0.4234(10) 0.3914(8) 0.7575(5) 0.145(5) Uani 1 1 d . . . . .
C00Q C 0.5120(4) 0.6738(4) 0.7231(3) 0.097(2) Uani 1 1 d . . . . .
H00Q H 0.519915 0.680011 0.764663 0.117 Uiso 1 1 calc R . . . .
C00R C 0.4070(10) 0.4354(9) 0.7344(5) 0.153(5) Uani 1 1 d . . . . .
C00S C 0.4555(8) 0.5026(8) 0.7234(5) 0.133(4) Uani 1 1 d . . . . .
H00S H 0.443559 0.530337 0.704481 0.160 Uiso 1 1 calc R . . . .
C00T C 0.3510(9) 0.3143(9) 0.4994(5) 0.136(4) Uani 1 1 d . . . . .
H00T H 0.317414 0.297634 0.470875 0.164 Uiso 1 1 calc R . . . .
C00U C 0.3912(10) 0.2512(9) 0.6433(6) 0.160(6) Uani 1 1 d . . . . .
H00U H 0.430465 0.258649 0.660226 0.192 Uiso 1 1 calc R . . . .
C00V C 0.3486(9) 0.2758(8) 0.5459(7) 0.151(4) Uani 1 1 d . . . . .
C00W C 0.5364(8) 0.4857(8) 0.7655(4) 0.135(4) Uani 1 1 d . . . . .
H00W H 0.579542 0.501845 0.777492 0.162 Uiso 1 1 calc R . . . .
C00X C 0.4493(6) 0.3934(6) 0.5350(4) 0.123(4) Uani 1 1 d . . . . .
H00X H 0.485525 0.435024 0.531181 0.148 Uiso 1 1 calc R . . . .
N00Y N 0.3921(8) 0.2828(8) 0.7746(4) 0.169(5) Uani 1 1 d . . . . .
H00Y H 0.431749 0.292412 0.782064 0.203 Uiso 1 1 calc R . . . .
C00Z C 0.3059(5) 0.6119(10) 0.750000 0.134(5) Uani 1 2 d S T P . .
H00E H 0.311288 0.639767 0.784408 0.160 Uiso 0.5 1 calc R . . . .
H00F H 0.328479 0.639768 0.715593 0.160 Uiso 0.5 1 calc R . . . .
C010 C 0.3797(10) 0.3273(9) 0.7636(5) 0.166(6) Uani 1 1 d . . . . .
H010 H 0.335868 0.314985 0.759111 0.199 Uiso 1 1 calc R . . . .
C011 C 0.3395(11) 0.2139(9) 0.7748(6) 0.188(7) Uani 1 1 d . . . . .
H011 H 0.296629 0.210850 0.772515 0.226 Uiso 1 1 calc R . . . .
C012 C 0.3501(10) 0.1814(8) 0.7207(6) 0.173(6) Uani 1 1 d . . . . .
H012 H 0.394389 0.187687 0.721854 0.208 Uiso 1 1 calc R . . . .
C013 C 0.3460(12) 0.1836(9) 0.8340(6) 0.219(9) Uani 1 1 d . . . . .
H01A H 0.391267 0.195140 0.839682 0.263 Uiso 1 1 calc R . . . .
H01B H 0.333379 0.201014 0.867935 0.263 Uiso 1 1 calc R . . . .
C014 C 0.3065(15) 0.1156(10) 0.8326(7) 0.240(11) Uani 1 1 d . . . . .
H01C H 0.262182 0.105500 0.841241 0.288 Uiso 1 1 calc R . . . .
H01D H 0.320038 0.098337 0.866093 0.288 Uiso 1 1 calc R . . . .
C015 C 0.3039(11) 0.0785(8) 0.7783(7) 0.203(8) Uani 1 1 d . . . . .
H01E H 0.343215 0.075319 0.776834 0.244 Uiso 1 1 calc R . . . .
H01F H 0.267010 0.034520 0.782083 0.244 Uiso 1 1 calc R . . . .
C016 C 0.2979(12) 0.1056(8) 0.7217(7) 0.221(10) Uani 1 1 d . . . . .
H01G H 0.254206 0.099148 0.717704 0.265 Uiso 1 1 calc R . . . .
H01H H 0.305648 0.083846 0.687993 0.265 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
P001 C00B 1.832(7) . ?
P001 C00G 1.808(13) . ?
P001 C00I 1.786(11) 10_666 ?
Cl00 C00Z 1.764(12) . ?
F003 C00C 1.362(8) . ?
F004 C00H 1.368(8) . ?
N005 C007 1.261(9) . ?
N005 C009 1.455(9) . ?
F006 C00L 1.345(14) . ?
C007 H007 0.9400 . ?
C007 C00E 1.467(10) . ?
F008 C00R 1.331(18) . ?
C009 C009 1.530(15) 10_666 ?
C009 H009 0.9900 . ?
C009 C00F 1.527(10) . ?
F00A C00K 1.363(14) . ?
C00B C00O 1.376(10) . ?
C00B C00Q 1.382(10) . ?
C00C C00E 1.401(9) . ?
C00C C00Q 1.343(10) . ?
F00D C00V 1.421(18) . ?
C00E C00H 1.360(10) . ?
C00F H00A 0.9800 . ?
C00F H00B 0.9800 . ?
C00F C00N 1.500(12) . ?
C00G C00S 1.348(16) . ?
C00G C00W 1.359(14) . ?
C00H C00O 1.350(10) . ?
C00I C00T 1.273(18) . ?
C00I C00X 1.415(14) . ?
C00J C00L 1.394(19) . ?
C00J C00U 1.534(17) . ?
C00J C00V 1.373(19) . ?
C00K C00P 1.45(2) . ?
C00K C00W 1.37(2) . ?
C00L C00X 1.315(16) . ?
N00M C00U 1.22(2) . ?
N00M C012 1.449(16) . ?
C00N C00N 1.52(2) 10_666 ?
C00N H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00O H00O 0.9400 . ?
C00P C00R 1.389(17) . ?
C00P C010 1.36(2) . ?
C00Q H00Q 0.9400 . ?
C00R C00S 1.46(2) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00T C00V 1.365(17) . ?
C00U H00U 0.9400 . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
N00Y H00Y 0.8700 . ?
N00Y C010 1.262(17) . ?
N00Y C011 1.49(2) . ?
C00Z H00E 0.9800 . ?
C00Z H00F 0.9800 . ?
C010 H010 0.9400 . ?
C011 H011 0.9900 . ?
C011 C012 1.520(18) . ?
C011 C013 1.546(18) . ?
C012 H012 0.9900 . ?
C012 C016 1.60(3) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 C014 1.41(2) . ?
C014 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 C015 1.48(2) . ?
C015 H01E 0.9800 . ?
C015 H01F 0.9800 . ?
C015 C016 1.45(2) . ?
C016 H01G 0.9800 . ?
C016 H01H 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
C00G P001 C00B 101.6(4) . . ?
C00I P001 C00B 101.1(4) 10_666 . ?
C00I P001 C00G 101.3(5) 10_666 . ?
C007 N005 C009 118.3(6) . . ?
N005 C007 H007 118.9 . . ?
N005 C007 C00E 122.1(7) . . ?
C00E C007 H007 118.9 . . ?
N005 C009 C009 107.8(5) . 10_666 ?
N005 C009 H009 109.3 . . ?
N005 C009 C00F 109.6(6) . . ?
C009 C009 H009 109.3 10_666 . ?
C00F C009 C009 111.5(5) . 10_666 ?
C00F C009 H009 109.3 . . ?
C00O C00B P001 124.6(5) . . ?
C00O C00B C00Q 118.2(7) . . ?
C00Q C00B P001 117.2(5) . . ?
F003 C00C C00E 117.4(6) . . ?
C00Q C00C F003 118.2(6) . . ?
C00Q C00C C00E 124.2(6) . . ?
C00C C00E C007 124.7(6) . . ?
C00H C00E C007 122.3(6) . . ?
C00H C00E C00C 113.0(6) . . ?
C009 C00F H00A 109.3 . . ?
C009 C00F H00B 109.3 . . ?
H00A C00F H00B 108.0 . . ?
C00N C00F C009 111.5(7) . . ?
C00N C00F H00A 109.3 . . ?
C00N C00F H00B 109.3 . . ?
C00S C00G P001 123.3(8) . . ?
C00S C00G C00W 121.0(13) . . ?
C00W C00G P001 115.7(11) . . ?
C00E C00H F004 115.6(6) . . ?
C00O C00H F004 118.9(6) . . ?
C00O C00H C00E 125.5(6) . . ?
C00T C00I P001 117.3(10) . 10_666 ?
C00T C00I C00X 117.1(11) . . ?
C00X C00I P001 125.6(10) . 10_666 ?
C00L C00J C00U 124.0(15) . . ?
C00V C00J C00L 110.7(13) . . ?
C00V C00J C00U 125.2(18) . . ?
F00A C00K C00P 118.0(18) . . ?
F00A C00K C00W 116.6(18) . . ?
C00W C00K C00P 125.5(12) . . ?
F006 C00L C00J 113.7(12) . . ?
C00X C00L F006 121.4(15) . . ?
C00X C00L C00J 124.7(13) . . ?
C00U N00M C012 114.7(16) . . ?
C00F C00N C00N 113.2(6) . 10_666 ?
C00F C00N H00C 108.9 . . ?
C00F C00N H00D 108.9 . . ?
C00N C00N H00C 108.9 10_666 . ?
C00N C00N H00D 108.9 10_666 . ?
H00C C00N H00D 107.8 . . ?
C00B C00O H00O 120.3 . . ?
C00H C00O C00B 119.3(7) . . ?
C00H C00O H00O 120.3 . . ?
C00R C00P C00K 112.5(17) . . ?
C010 C00P C00K 124.9(14) . . ?
C010 C00P C00R 122.6(19) . . ?
C00B C00Q H00Q 120.2 . . ?
C00C C00Q C00B 119.7(6) . . ?
C00C C00Q H00Q 120.2 . . ?
F008 C00R C00P 115.8(18) . . ?
F008 C00R C00S 122.1(10) . . ?
C00P C00R C00S 121.8(17) . . ?
C00G C00S C00R 120.3(11) . . ?
C00G C00S H00S 119.9 . . ?
C00R C00S H00S 119.9 . . ?
C00I C00T H00T 119.2 . . ?
C00I C00T C00V 121.7(15) . . ?
C00V C00T H00T 119.2 . . ?
C00J C00U H00U 117.4 . . ?
N00M C00U C00J 125.3(16) . . ?
N00M C00U H00U 117.4 . . ?
C00J C00V F00D 115.7(15) . . ?
C00T C00V F00D 119.0(16) . . ?
C00T C00V C00J 125.2(18) . . ?
C00G C00W C00K 118.8(13) . . ?
C00G C00W H00W 120.6 . . ?
C00K C00W H00W 120.6 . . ?
C00I C00X H00X 119.8 . . ?
C00L C00X C00I 120.4(13) . . ?
C00L C00X H00X 119.8 . . ?
C010 N00Y H00Y 119.8 . . ?
C010 N00Y C011 120.5(16) . . ?
C011 N00Y H00Y 119.8 . . ?
Cl00 C00Z Cl00 112.0(11) 11_556 . ?
Cl00 C00Z H00E 109.2 11_556 . ?
Cl00 C00Z H00E 109.2 . . ?
Cl00 C00Z H00F 109.2 11_556 . ?
Cl00 C00Z H00F 109.2 . . ?
H00E C00Z H00F 107.9 . . ?
C00P C010 H010 116.7 . . ?
N00Y C010 C00P 126.5(18) . . ?
N00Y C010 H010 116.7 . . ?
N00Y C011 H011 110.6 . . ?
N00Y C011 C012 107.3(14) . . ?
N00Y C011 C013 107.0(16) . . ?
C012 C011 H011 110.6 . . ?
C012 C011 C013 110.7(13) . . ?
C013 C011 H011 110.6 . . ?
N00M C012 C011 109.5(11) . . ?
N00M C012 H012 109.8 . . ?
N00M C012 C016 108.4(15) . . ?
C011 C012 H012 109.8 . . ?
C011 C012 C016 109.4(15) . . ?
C016 C012 H012 109.8 . . ?
C011 C013 H01A 109.5 . . ?
C011 C013 H01B 109.5 . . ?
H01A C013 H01B 108.1 . . ?
C014 C013 C011 110.7(17) . . ?
C014 C013 H01A 109.5 . . ?
C014 C013 H01B 109.5 . . ?
C013 C014 H01C 107.2 . . ?
C013 C014 H01D 107.2 . . ?
C013 C014 C015 120.6(16) . . ?
H01C C014 H01D 106.8 . . ?
C015 C014 H01C 107.2 . . ?
C015 C014 H01D 107.2 . . ?
C014 C015 H01E 108.5 . . ?
C014 C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?
C016 C015 C014 115.3(14) . . ?
C016 C015 H01E 108.5 . . ?
C016 C015 H01F 108.5 . . ?
C012 C016 H01G 110.0 . . ?
C012 C016 H01H 110.0 . . ?
C015 C016 C012 108.6(16) . . ?
C015 C016 H01G 110.0 . . ?
C015 C016 H01H 110.0 . . ?
H01G C016 H01H 108.3 . . ?

_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_huoyp_20191209_2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2070380'
loop_
_audit_author_name
_audit_author_address
'Wenlong Wang and Yuqin Qiu'
;Dongguan University of Technology
China
;
_audit_update_record             
;
2021-03-15 deposited with the CCDC.	2024-10-31 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C60 H55 F6 N6 P2), C60 H54 F6 N6 P2, 3(C H Cl3), C Cl3, C4 H9 O, C4 H3 O'
_chemical_formula_sum            'C193 H187 Cl12 F17 N18 O2 P6'
_chemical_formula_weight         3724.81
_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'
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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   15.478(6)
_cell_length_b                   17.328(8)
_cell_length_c                   20.278(9)
_cell_angle_alpha                76.67(3)
_cell_angle_beta                 85.24(2)
_cell_angle_gamma                64.164(15)
_cell_volume                     4762(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7071
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9484.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            104378
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.203
_diffrn_ambient_temperature      229.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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         0.950
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.934
_reflns_number_gt                30080
_reflns_number_total             41974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 11404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(14)
_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     2237
_refine_ls_number_reflns         41974
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0737
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          5.731
_refine_ls_shift/su_mean         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1516P)²+0.5525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C025(H025), C02I(H02I), C043(H043), C044(H044), C046(H046), C048(H048),
 C04B(H04B), C04C(H04F), C04N(H04N), C04X(H04), C055(H055), C057(H057),
 C05C(H05E), C05F(H05R), C05G(H05G), C05J(H05U), C05X(H05X), C069(H069),
 C06H(H6AA), C06K(H7AA), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C034(H03A,H03B), C03P(H03C,H03D), C03Y(H03E,H03F), C042(H04D,H04E), C04I(H04G,
 H04H), C04L(H04X,H04Y), C04V(H04I,H04K), C04W(H04L,H04M), C04Z(H04A,H04C),
 C050(H05C,H05D), C05I(H05S,H05T), C05N(H05W,H05Y), C05Q(H05,H), C05S(H1AA,HA),
 C05T(H2AA,HB), C05U(H05H,H05I), C05W(H05J,H05L), C05Y(H05M,H05N), C05Z(H05A,
 H05B), C060(H06A,H06B), C061(H06O,H06P), C062(H06C,H06D), C063(H06W,H06X),
 C064(H06E,H06F), C065(H06Y,HC), C066(H06G,H06H), C067(H06Z,HD), C068(H06I,
 H06J), C06A(H06Q,H06R), C06B(H06K,H06L), C06C(H06S,H06T), C06D(H06,HE),
 C06E(H06U,H06V), C06F(H06M,H06N), C06G(H4AA,HF), C06J(H5AA,HG), C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C019(H019), N01B(H01B), C01D(H01D), N01G(H01G),
 C01I(H01I), C01N(H01N), C01Q(H01Q), C01R(H01R), C01S(H01S), C01U(H01U),
 C01W(H01W), C01X(H01X), C01Z(H01Z), C022(H022), C023(H023), C02B(H02B),
 C02C(H02C), C02D(H02D), C02K(H02K), C02M(H02M), C02N(H02N), C02Q(H02Q),
 C02R(H02R), C02S(H02S), C02V(H02V), C02W(H02W), C02Y(H02Y), C02Z(H02Z),
 C030(H030), C032(H032), C035(H035), C038(H038), C039(H039), C03A(H03H),
 C03B(H03J), C03F(H03G), C03I(H03I), C03L(H03L), C03N(H03N), C03Q(H03Q),
 C03S(H03S), C03T(H03T), C03V(H03V), C03W(H03W), C03Z(H03Z), C047(H047),
 C049(H049), C04D(H04P), C04E(H04V), C04J(H04J), C04K(H04W), C04M(H04Z),
 C04O(H04O), C04Q(H04Q), C04R(H04R), C04S(H04S), C04T(H04T), C04U(H04U),
 C051(H051), C053(H053), C054(H054), C056(H056), C059(H059), C05A(H05P),
 C05D(H05Q), C05E(H05F), C05K(H05K), C05L(H05V), C05O(H05O), C05P(H05Z),
 C05R(H0AA), C05V(H3AA), C8(H8)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C0AA(H0AB,H0AC,H0AD), 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
P01 P 0.58356(10) 0.13152(10) 0.34119(7) 0.0445(3) Uani 1 1 d . . . . .
P02 P 0.46622(11) 0.45752(9) 0.69352(8) 0.0479(3) Uani 1 1 d . . . . .
P03 P 0.95598(10) 0.34182(10) 0.55891(8) 0.0442(3) Uani 1 1 d . . . . .
P04 P 0.32954(10) 0.67918(9) -0.16088(8) 0.0461(3) Uani 1 1 d . . . . .
P05 P 0.46054(11) 0.63174(10) 0.19122(8) 0.0482(3) Uani 1 1 d . . . . .
P06 P 0.25720(11) 1.13001(10) -0.29333(9) 0.0515(4) Uani 1 1 d . . . . .
F007 F 0.6086(2) 0.5062(2) 0.45503(19) 0.0564(9) Uani 1 1 d . . . . .
F008 F 0.4773(3) 0.4179(3) 0.4299(2) 0.0629(9) Uani 1 1 d . . . . .
F009 F 0.6640(3) 0.2935(2) 0.50731(18) 0.0563(8) Uani 1 1 d . . . . .
Cl0A Cl 0.7599(4) -0.1027(3) 0.3393(2) 0.1518(15) Uani 1 1 d . . . . .
F00B F 0.7618(3) 0.3057(3) 0.19586(19) 0.0650(10) Uani 1 1 d . . . . .
F00C F 0.0758(4) 0.9502(3) -0.3263(2) 0.0807(13) Uani 1 1 d . . . . .
F00D F 0.6974(3) 0.3691(3) 0.3688(2) 0.0621(9) Uani 1 1 d . . . . .
F00E F 0.5982(3) 0.3624(3) 0.0760(3) 0.0932(17) Uani 1 1 d . . . . .
F00F F 0.8109(3) 0.2652(3) 0.8017(3) 0.0883(16) Uani 1 1 d . . . . .
Cl00 Cl 0.8418(4) -0.2037(5) 0.2415(3) 0.196(2) Uani 1 1 d . . . . .
F00H F 0.7570(3) 0.5543(3) 0.7168(2) 0.0929(17) Uani 1 1 d . . . . .
F00I F 0.3743(4) 0.8565(3) -0.4023(3) 0.0935(17) Uani 1 1 d . . . . .
F00J F 0.8195(5) 0.1346(4) 0.7118(2) 0.0903(16) Uani 1 1 d . . . . .
F00K F 0.6371(3) 0.6582(3) 0.5868(2) 0.0817(14) Uani 1 1 d . . . . .
F00L F 0.2641(4) 0.9382(4) -0.0444(4) 0.110(2) Uani 1 1 d . . . . .
Cl3A Cl 0.1011(5) 1.1036(4) 0.1838(3) 0.189(2) Uani 1 1 d . . . . .
N00N N 0.7325(4) 0.8749(4) -0.2041(3) 0.0584(13) Uani 1 1 d . . . . .
Cl2 Cl 0.9095(4) -0.2779(3) 0.3820(4) 0.238(4) Uani 1 1 d . . . . .
F00P F 0.5548(3) 0.7860(4) -0.3218(2) 0.0929(17) Uani 1 1 d . . . . .
N00Q N 0.9348(4) 0.3970(4) 0.3012(3) 0.0584(13) Uani 1 1 d . . . . .
N00R N 0.6310(4) 0.0698(3) 0.5861(3) 0.0478(11) Uani 1 1 d . . . . .
N00S N 0.8343(4) 0.0000(3) 0.5688(3) 0.0493(11) Uani 1 1 d . . . . .
N00T N 0.2598(4) 0.3976(4) 0.5411(3) 0.0521(12) Uani 1 1 d . . . . .
F00U F 0.2971(4) 0.3790(4) 0.1890(3) 0.120(3) Uani 1 1 d . . . . .
N00V N 0.9391(4) 0.4155(4) 0.8812(3) 0.0588(13) Uani 1 1 d . . . . .
C00W C 0.7670(4) 0.4325(4) 0.4990(3) 0.0431(12) Uani 1 1 d . . . . .
H00W H 0.753451 0.386649 0.524753 0.052 Uiso 1 1 calc R U . . .
C00X C 0.5939(4) 0.2187(3) 0.5888(3) 0.0423(11) Uani 1 1 d . . . . .
C00Y C 0.8448(4) 0.1386(4) 0.3508(3) 0.0488(13) Uani 1 1 d . . . . .
H00Y H 0.897973 0.109407 0.380900 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.5779(4) 0.5614(4) 0.2348(3) 0.0451(12) Uani 1 1 d . . . . .
F010 F 0.2429(5) 0.4774(5) 0.3000(3) 0.107(2) Uani 1 1 d . . . . .
C011 C 0.6975(4) 0.5034(4) 0.4572(3) 0.0449(12) Uani 1 1 d . . . . .
C012 C 0.4672(4) 0.3430(4) 0.4345(3) 0.0463(12) Uani 1 1 d . . . . .
N013 N 0.1629(4) 0.9689(4) -0.5454(3) 0.0567(13) Uani 1 1 d . . . . .
N014 N 0.9859(4) 0.2111(4) 0.3258(3) 0.0535(12) Uani 1 1 d . . . . .
F015 F 0.4912(3) 0.9018(5) -0.0952(3) 0.113(2) Uani 1 1 d . . . . .
N016 N 0.1204(4) 0.8253(4) -0.4792(3) 0.0564(13) Uani 1 1 d . . . . .
C017 C 0.5151(4) 0.2090(4) 0.3958(3) 0.0432(12) Uani 1 1 d . . . . .
C018 C 0.9294(4) 0.3819(4) 0.6390(3) 0.0437(12) Uani 1 1 d . . . . .
C019 C 0.7669(4) 0.1170(4) 0.3630(3) 0.0494(13) Uani 1 1 d . . . . .
H019 H 0.768832 0.072966 0.400686 0.059 Uiso 1 1 calc R U . . .
N01A N 0.3567(4) 0.4482(4) -0.0385(3) 0.0549(12) Uani 1 1 d . . . . .
N01B N 0.6352(4) 0.7220(4) 0.3499(3) 0.0561(13) Uani 1 1 d . . . . .
H01B H 0.686202 0.730130 0.352900 0.067 Uiso 1 1 calc R U . . .
N01C N 0.1835(4) 0.5779(4) 0.4680(3) 0.0544(12) Uani 1 1 d . . . . .
C01D C 0.6345(4) 0.1417(4) 0.5572(3) 0.0435(12) Uani 1 1 d . . . . .
H01D H 0.663663 0.145961 0.514755 0.052 Uiso 1 1 calc R U . . .
C01E C 0.6856(4) 0.1607(4) 0.3193(3) 0.0429(11) Uani 1 1 d . . . . .
N01F N 0.0215(4) 0.9355(4) 0.0475(3) 0.0584(13) Uani 1 1 d . . . . .
N01G N 0.3629(5) 0.2788(4) 0.0208(3) 0.0623(14) Uani 1 1 d . . . . .
H01G H 0.412457 0.229994 0.018035 0.075 Uiso 1 1 calc R U . . .
C01H C 0.8370(4) 0.4811(4) 0.7092(3) 0.0541(15) Uani 1 1 d . . . . .
C01I C 0.5251(4) 0.2866(4) 0.3937(3) 0.0478(13) Uani 1 1 d . . . . .
H01I H 0.570153 0.299868 0.365205 0.057 Uiso 1 1 calc R U . . .
N01J N -0.0499(5) 1.1140(4) -0.0275(3) 0.0704(17) Uani 1 1 d . . . . .
Cl01 Cl 0.1093(5) 1.1604(4) 0.0467(3) 0.199(2) Uani 1 1 d . . . . .
N01L N 0.4581(4) 0.7870(4) 0.4226(3) 0.0593(14) Uani 1 1 d . . . . .
C01M C 0.8578(4) 0.4302(4) 0.5024(3) 0.0444(12) Uani 1 1 d . . . . .
C01N C 0.8572(4) 0.3992(4) 0.3289(3) 0.0515(13) Uani 1 1 d . . . . .
H01N H 0.859834 0.363695 0.372175 0.062 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2016(6) 1.2045(5) 0.1342(4) 0.223(3) Uani 1 1 d . . . . .
N01P N 0.7713(4) 0.4069(4) 0.9441(3) 0.0589(13) Uani 1 1 d . . . . .
C01Q C 0.5923(4) 0.4894(4) 0.2886(3) 0.0453(12) Uani 1 1 d . . . . .
H01Q H 0.541069 0.475527 0.304902 0.054 Uiso 1 1 calc R U . . .
C01R C 0.8476(4) 0.4570(4) 0.6476(3) 0.0517(14) Uani 1 1 d . . . . .
H01R H 0.801305 0.489987 0.612606 0.062 Uiso 1 1 calc R U . . .
C01S C 0.1907(4) 0.8273(4) -0.2527(3) 0.0521(14) Uani 1 1 d . . . . .
H01S H 0.183572 0.862244 -0.221556 0.063 Uiso 1 1 calc R U . . .
N01T N 0.7703(4) 0.6963(4) -0.1834(3) 0.0606(14) Uani 1 1 d . . . . .
C01U C 0.6845(4) 0.2244(4) 0.2623(3) 0.0450(12) Uani 1 1 d . . . . .
H01U H 0.631236 0.253716 0.232299 0.054 Uiso 1 1 calc R U . . .
C01V C 0.6088(4) 0.2926(4) 0.5630(3) 0.0423(12) Uani 1 1 d . . . . .
C01W C 0.4486(4) 0.1910(4) 0.4400(3) 0.0483(13) Uani 1 1 d . . . . .
H01W H 0.443053 0.138341 0.443053 0.058 Uiso 1 1 calc R U . . .
C01X C 0.8360(4) 0.0368(4) 0.6156(3) 0.0486(13) Uani 1 1 d . . . . .
H01X H 0.816133 0.019029 0.659264 0.058 Uiso 1 1 calc R U . . .
C01Y C 0.1383(4) 0.8629(4) -0.3137(3) 0.0530(14) Uani 1 1 d . . . . .
C01Z C 0.9293(4) 0.2045(4) 0.5286(3) 0.0478(13) Uani 1 1 d . . . . .
H01Z H 0.953739 0.220818 0.486421 0.057 Uiso 1 1 calc R U . . .
C020 C 0.8448(4) 0.2030(4) 0.2944(3) 0.0447(12) Uani 1 1 d . . . . .
C021 C 0.5626(4) 0.4210(4) 0.7570(3) 0.0483(13) Uani 1 1 d . . . . .
C022 C 0.8844(5) 0.4634(4) 0.8289(3) 0.0528(14) Uani 1 1 d . . . . .
H022 H 0.832429 0.516981 0.832429 0.063 Uiso 1 1 calc R U . . .
C023 C 0.4544(4) 0.7374(4) -0.2474(3) 0.0526(14) Uani 1 1 d . . . . .
H023 H 0.407767 0.760341 -0.282234 0.063 Uiso 1 1 calc R U . . .
C024 C 0.4825(4) 0.5462(4) 0.6316(3) 0.0457(12) Uani 1 1 d . . . . .
C025 C 0.1299(4) 0.5463(4) 0.5216(3) 0.0513(13) Uani 1 1 d . . . . .
H025 H 0.091153 0.523800 0.502163 0.062 Uiso 1 1 calc R U . . .
C027 C 0.3992(4) 0.3276(4) 0.4772(3) 0.0467(13) Uani 1 1 d . . . . .
C028 C 0.9016(4) 0.4361(4) 0.7638(3) 0.0471(12) Uani 1 1 d . . . . .
C029 C 0.5159(4) 0.3677(4) 0.6489(3) 0.0445(12) Uani 1 1 d . . . . .
F02A F -0.0007(4) 1.0181(5) -0.1988(3) 0.108(2) Uani 1 1 d . . . . .
C02B C 0.9057(4) 0.1344(4) 0.5398(3) 0.0483(13) Uani 1 1 d . . . . .
H02B H 0.914152 0.103959 0.505176 0.058 Uiso 1 1 calc R U . . .
C02C C 0.5387(5) 0.2199(4) 0.6476(4) 0.0587(16) Uani 1 1 d . . . . .
H02C H 0.529296 0.169814 0.668307 0.070 Uiso 1 1 calc R U . . .
C02D C 0.3842(5) 0.6046(4) 0.0833(3) 0.0559(15) Uani 1 1 d . . . . .
H02D H 0.335981 0.661281 0.083389 0.067 Uiso 1 1 calc R U . . .
C02E C 0.1613(4) 0.8667(4) -0.0159(3) 0.0551(15) Uani 1 1 d . . . . .
C02F C 0.7124(4) 0.5735(4) 0.4169(3) 0.0491(13) Uani 1 1 d . . . . .
C02G C 0.2546(4) 0.7373(4) -0.2392(3) 0.0457(12) Uani 1 1 d . . . . .
C02H C 0.4963(4) 0.6840(4) 0.5308(3) 0.0477(13) Uani 1 1 d . . . . .
C02I C 0.2035(4) 0.4710(4) 0.5747(3) 0.0497(13) Uani 1 1 d . . . . .
H02I H 0.246899 0.491886 0.590216 0.060 Uiso 1 1 calc R U . . .
C02J C 0.2402(5) 0.8731(5) -0.0515(5) 0.0682(19) Uani 1 1 d . . . . .
C02K C 0.6339(5) 0.6472(4) 0.3742(3) 0.0539(14) Uani 1 1 d . . . . .
H02K H 0.580509 0.639202 0.364304 0.065 Uiso 1 1 calc R U . . .
C02L C 0.3739(4) 1.0567(4) -0.2505(3) 0.0474(13) Uani 1 1 d . . . . .
C02M C 0.3408(4) 0.3916(4) 0.5181(3) 0.0505(13) Uani 1 1 d . . . . .
H02M H 0.364358 0.429668 0.527505 0.061 Uiso 1 1 calc R U . . .
C02N C 0.3898(4) 0.2500(4) 0.4801(3) 0.0500(13) Uani 1 1 d . . . . .
H02N H 0.344435 0.237438 0.508616 0.060 Uiso 1 1 calc R U . . .
Cl02 Cl 0.6375(5) 0.1943(5) -0.0601(5) 0.221(3) Uani 1 1 d . . . . .
C02P C 0.2546(4) 0.5749(4) 0.3580(3) 0.0484(13) Uani 1 1 d . . . . .
C02Q C 0.1924(4) 0.5546(4) 0.4125(3) 0.0507(14) Uani 1 1 d . . . . .
H02Q H 0.158724 0.523305 0.405305 0.061 Uiso 1 1 calc R U . . .
C02R C 0.5470(4) 0.9990(4) -0.2603(3) 0.0489(13) Uani 1 1 d . . . . .
H02R H 0.600369 0.998236 -0.286355 0.059 Uiso 1 1 calc R U . . .
C02S C 0.4157(4) 0.5913(4) 0.5775(4) 0.0543(14) Uani 1 1 d . . . . .
H02S H 0.365653 0.575163 0.574724 0.065 Uiso 1 1 calc R U . . .
C02T C 0.4376(4) 0.6973(4) -0.1830(3) 0.0476(13) Uani 1 1 d . . . . .
C02U C 0.6837(4) 0.4390(4) 0.3172(3) 0.0467(12) Uani 1 1 d . . . . .
C02V C 0.2938(5) 0.8192(5) -0.0942(4) 0.0649(18) Uani 1 1 d . . . . .
H02V H 0.346535 0.826003 -0.116554 0.078 Uiso 1 1 calc R U . . .
C02W C 0.3765(5) 0.5598(4) 0.0384(3) 0.0575(15) Uani 1 1 d . . . . .
H02W H 0.322100 0.585477 0.009668 0.069 Uiso 1 1 calc R U . . .
C02X C 0.1464(4) 0.8156(4) -0.3621(3) 0.0469(13) Uani 1 1 d . . . . .
C02Y C 0.4215(5) 0.6590(4) 0.5280(3) 0.0533(14) Uani 1 1 d . . . . .
H02Y H 0.375502 0.688320 0.492531 0.064 Uiso 1 1 calc R U . . .
C02Z C 0.4981(5) 0.2933(4) 0.6756(4) 0.0604(17) Uani 1 1 d . . . . .
H02Z H 0.457955 0.293710 0.713105 0.072 Uiso 1 1 calc R U . . .
C030 C 0.1159(5) 1.0695(5) -0.2395(4) 0.0599(16) Uani 1 1 d . . . . .
H030 H 0.124140 1.044866 -0.277664 0.072 Uiso 1 1 calc R U . . .
C031 C 0.5613(5) 0.6383(4) 0.5839(3) 0.0527(14) Uani 1 1 d . . . . .
C032 C 0.5557(5) 0.5712(4) 0.6346(3) 0.0530(14) Uani 1 1 d . . . . .
H032 H 0.600961 0.543121 0.670579 0.064 Uiso 1 1 calc R U . . .
C033 C 0.9176(4) 0.2518(4) 0.5788(3) 0.0438(12) Uani 1 1 d . . . . .
C034 C 0.0634(5) 0.6223(5) 0.5551(4) 0.0618(17) Uani 1 1 d . . . . .
H03A H 0.014710 0.667434 0.521943 0.074 Uiso 1 1 calc R U . . .
H03B H 0.101174 0.648888 0.569311 0.074 Uiso 1 1 calc R U . . .
C035 C 0.7461(5) 0.5289(5) 0.2411(3) 0.0553(15) Uani 1 1 d . . . . .
H035 H 0.797344 0.542673 0.224669 0.066 Uiso 1 1 calc R U . . .
C036 C 0.4479(4) 0.4765(4) 0.0344(3) 0.0505(14) Uani 1 1 d . . . . .
C037 C 0.1701(4) 1.1120(4) -0.2302(3) 0.0538(15) Uani 1 1 d . . . . .
C038 C 0.3393(5) 0.5478(5) 0.2527(3) 0.0594(16) Uani 1 1 d . . . . .
H038 H 0.354108 0.517404 0.217454 0.071 Uiso 1 1 calc R U . . .
C039 C 0.6590(5) 0.8888(5) -0.1675(3) 0.0585(15) Uani 1 1 d . . . . .
H039 H 0.666463 0.860995 -0.121296 0.070 Uiso 1 1 calc R U . . .
C03A C 0.0962(4) 0.8605(4) -0.4291(3) 0.0534(14) Uani 1 1 d . . . . .
H03H H 0.045049 0.916824 -0.433967 0.064 Uiso 1 1 calc R U . . .
C03B C 0.3881(5) 1.0045(5) -0.1841(4) 0.0641(18) Uani 1 1 d . . . . .
H03J H 0.335422 1.005192 -0.157234 0.077 Uiso 1 1 calc R U . . .
C03C C 0.2566(4) 1.0694(4) -0.3569(3) 0.0475(13) Uani 1 1 d . . . . .
C03D C 0.5421(4) 0.7430(4) -0.2592(3) 0.0548(15) Uani 1 1 d . . . . .
C03E C 0.7624(4) 0.4566(4) 0.2944(3) 0.0482(13) Uani 1 1 d . . . . .
C03F C 0.9963(5) 0.3356(4) 0.6916(3) 0.0538(14) Uani 1 1 d . . . . .
H03G H 1.052173 0.286231 0.685323 0.065 Uiso 1 1 calc R U . . .
C03G C 0.5613(4) 0.9481(4) -0.1964(3) 0.0531(14) Uani 1 1 d . . . . .
C03H C 0.5098(4) 0.1852(4) 0.2624(3) 0.0458(12) Uani 1 1 d . . . . .
C03I C 0.5717(4) 0.3664(4) 0.5900(3) 0.0456(12) Uani 1 1 d . . . . .
H03I H 0.583418 0.415382 0.569590 0.055 Uiso 1 1 calc R U . . .
C03J C 0.3792(4) 0.6068(4) 0.2551(3) 0.0483(13) Uani 1 1 d . . . . .
Cl03 Cl 0.5403(7) 0.1376(6) -0.1408(4) 0.247(4) Uani 1 1 d . . . . .
C03L C 0.5087(5) 0.7526(4) 0.4767(3) 0.0520(14) Uani 1 1 d . . . . .
H03L H 0.555730 0.771101 0.482816 0.062 Uiso 1 1 calc R U . . .
C03M C 0.2785(6) 0.5362(5) 0.3031(4) 0.0621(17) Uani 1 1 d . . . . .
C03N C 0.5110(4) 0.6620(4) -0.1332(3) 0.0542(14) Uani 1 1 d . . . . .
H03N H 0.501446 0.633198 -0.089873 0.065 Uiso 1 1 calc R U . . .
C03O C 0.7639(4) 0.2439(4) 0.2507(3) 0.0460(12) Uani 1 1 d . . . . .
C03P C 0.1521(5) 0.4410(5) 0.6351(4) 0.0616(16) Uani 1 1 d . . . . .
H03C H 0.199604 0.394650 0.668500 0.074 Uiso 1 1 calc R U . . .
H03D H 0.112712 0.416434 0.620229 0.074 Uiso 1 1 calc R U . . .
C03Q C 0.6550(5) 0.5808(4) 0.2120(3) 0.0526(14) Uani 1 1 d . . . . .
H03Q H 0.645356 0.629619 0.176522 0.063 Uiso 1 1 calc R U . . .
C03R C 0.8584(5) 0.1568(4) 0.6510(3) 0.0540(14) Uani 1 1 d . . . . .
C03S C 0.9254(4) 0.2281(4) 0.2799(3) 0.0506(14) Uani 1 1 d . . . . .
H03S H 0.931872 0.257163 0.235835 0.061 Uiso 1 1 calc R U . . .
C03T C 0.7793(5) 0.3543(4) 0.9068(3) 0.0548(15) Uani 1 1 d . . . . .
H03T H 0.835037 0.301136 0.911108 0.066 Uiso 1 1 calc R U . . .
C03U C 0.7043(5) 0.3741(4) 0.8573(3) 0.0512(14) Uani 1 1 d . . . . .
C03V C -0.0377(5) 1.0872(5) -0.0821(4) 0.0625(17) Uani 1 1 d . . . . .
H03V H -0.073903 1.058589 -0.090352 0.075 Uiso 1 1 calc R U . . .
C03W C 0.5973(4) 0.6688(5) -0.1466(4) 0.0580(15) Uani 1 1 d . . . . .
H03W H 0.644361 0.645906 -0.111998 0.070 Uiso 1 1 calc R U . . .
C03X C 0.4616(4) 0.5686(4) 0.1291(3) 0.0482(13) Uani 1 1 d . . . . .
C03Y C 0.0133(5) 0.5903(5) 0.6174(4) 0.0672(18) Uani 1 1 d . . . . .
H03E H -0.026455 0.639590 0.638594 0.081 Uiso 1 1 calc R U . . .
H03F H -0.028695 0.568080 0.602822 0.081 Uiso 1 1 calc R U . . .
C03Z C 0.5428(5) 0.4631(5) 0.8106(4) 0.0596(16) Uani 1 1 d . . . . .
H03Z H 0.480962 0.507604 0.813656 0.071 Uiso 1 1 calc R U . . .
C040 C 0.8691(4) 0.1078(3) 0.6026(3) 0.0443(12) Uani 1 1 d . . . . .
C041 C 0.6147(4) 0.7092(4) -0.2106(3) 0.0512(14) Uani 1 1 d . . . . .
C042 C 0.8396(5) -0.1392(5) 0.5541(4) 0.0658(18) Uani 1 1 d . . . . .
H04D H 0.903510 -0.173632 0.575462 0.079 Uiso 1 1 calc R U . . .
H04E H 0.847987 -0.120095 0.505535 0.079 Uiso 1 1 calc R U . . .
C043 C -0.1066(5) 1.0850(5) 0.0251(4) 0.0633(17) Uani 1 1 d . . . . .
H043 H -0.145278 1.063419 0.004605 0.076 Uiso 1 1 calc R U . . .
C044 C 0.3004(5) 0.3371(5) -0.0382(3) 0.0579(15) Uani 1 1 d . . . . .
H044 H 0.237878 0.376776 -0.022511 0.070 Uiso 1 1 calc R U . . .
C046 C 0.3516(5) 0.3923(5) -0.0802(3) 0.0522(14) Uani 1 1 d . . . . .
H046 H 0.417010 0.352851 -0.091850 0.063 Uiso 1 1 calc R U . . .
C047 C 0.8761(5) 0.4978(5) 0.4616(4) 0.0595(16) Uani 1 1 d . . . . .
H047 H 0.937888 0.495310 0.462402 0.071 Uiso 1 1 calc R U . . .
C048 C 0.1519(5) 0.9108(5) -0.5838(4) 0.0577(15) Uani 1 1 d . . . . .
H048 H 0.214138 0.859058 -0.583862 0.069 Uiso 1 1 calc R U . . .
C049 C 0.1032(5) 0.9300(5) 0.0259(4) 0.0609(16) Uani 1 1 d . . . . .
H049 H 0.126916 0.967142 0.036865 0.073 Uiso 1 1 calc R U . . .
C04A C 0.2691(4) 0.7544(4) -0.1041(3) 0.0444(12) Uani 1 1 d . . . . .
C04B C 1.0241(5) 0.3294(5) 0.3378(4) 0.0610(17) Uani 1 1 d . . . . .
H04B H 1.011241 0.315168 0.386694 0.073 Uiso 1 1 calc R U . . .
C04C C 0.6825(4) -0.0047(4) 0.5531(3) 0.0489(13) Uani 1 1 d . . . . .
H04F H 0.686254 0.017579 0.503900 0.059 Uiso 1 1 calc R U . . .
C04D C 0.2354(5) 0.9359(4) -0.5057(3) 0.0547(15) Uani 1 1 d . . . . .
H04P H 0.283801 0.879518 -0.506745 0.066 Uiso 1 1 calc R U . . .
C04E C 0.4546(4) 1.0523(4) -0.2881(3) 0.0504(13) Uani 1 1 d . . . . .
H04V H 0.447023 1.085563 -0.332766 0.061 Uiso 1 1 calc R U . . .
C04F C 0.4797(5) 0.9531(5) -0.1597(4) 0.0677(19) Uani 1 1 d . . . . .
C04G C 0.7222(5) 0.3322(5) 0.8052(4) 0.0580(15) Uani 1 1 d . . . . .
C04H C 0.3124(4) 0.9427(4) -0.4050(4) 0.0595(16) Uani 1 1 d . . . . .
C04I C 0.6292(5) -0.0632(5) 0.5642(4) 0.0599(16) Uani 1 1 d . . . . .
H04G H 0.620986 -0.081306 0.612934 0.072 Uiso 1 1 calc R U . . .
H04H H 0.565297 -0.029601 0.542756 0.072 Uiso 1 1 calc R U . . .
C04J C 0.4379(5) 0.4254(5) -0.0113(3) 0.0540(14) Uani 1 1 d . . . . .
H04J H 0.491561 0.375997 -0.020222 0.065 Uiso 1 1 calc R U . . .
C04K C 0.1881(5) 1.1139(5) -0.4099(4) 0.0649(18) Uani 1 1 d . . . . .
H04W H 0.145612 1.173211 -0.412445 0.078 Uiso 1 1 calc R U . . .
C04L C -0.1633(7) 1.0561(6) 0.1689(4) 0.081(2) Uani 1 1 d . . . . .
H04X H -0.200729 1.035782 0.204009 0.097 Uiso 1 1 calc R U . . .
H04Y H -0.126680 1.078131 0.190198 0.097 Uiso 1 1 calc R U . . .
C04M C 0.7035(4) 0.7218(4) -0.2274(4) 0.0543(14) Uani 1 1 d . . . . .
H04Z H 0.710864 0.749513 -0.271732 0.065 Uiso 1 1 calc R U . . .
C04N C 0.7861(4) -0.0586(4) 0.5846(3) 0.0493(13) Uani 1 1 d . . . . .
H04N H 0.782706 -0.077187 0.634338 0.059 Uiso 1 1 calc R U . . .
C04O C 0.9826(5) 0.3604(4) 0.7530(3) 0.0559(15) Uani 1 1 d . . . . .
H04O H 1.028089 0.326194 0.788330 0.067 Uiso 1 1 calc R U . . .
C04P C 0.5267(5) 0.4422(5) 0.0782(4) 0.0590(16) Uani 1 1 d . . . . .
C04Q C 0.3552(5) 0.6484(4) 0.3106(3) 0.0534(14) Uani 1 1 d . . . . .
H04Q H 0.380749 0.687798 0.313401 0.064 Uiso 1 1 calc R U . . .
C04R C 0.3392(6) 0.3051(5) 0.0763(3) 0.0609(16) Uani 1 1 d . . . . .
H04R H 0.281035 0.354996 0.076990 0.073 Uiso 1 1 calc R U . . .
C04S C 0.2955(4) 0.6330(5) 0.3606(4) 0.0569(15) Uani 1 1 d . . . . .
H04S H 0.281558 0.661426 0.396963 0.068 Uiso 1 1 calc R U . . .
C04T C 0.5361(5) 0.4863(5) 0.1249(3) 0.0584(16) Uani 1 1 d . . . . .
H04T H 0.591162 0.461293 0.153020 0.070 Uiso 1 1 calc R U . . .
C04U C 0.4277(5) 0.2662(5) 0.2546(3) 0.0569(15) Uani 1 1 d . . . . .
H04U H 0.408792 0.296745 0.289885 0.068 Uiso 1 1 calc R U . . .
C04V C 0.4781(8) 0.9347(8) 0.2254(6) 0.105(4) Uani 1 1 d . . . . .
H04I H 0.495643 0.972924 0.188796 0.127 Uiso 1 1 calc R U . . .
H04K H 0.437581 0.914854 0.205800 0.127 Uiso 1 1 calc R U . . .
C04W C 0.7859(6) -0.1977(5) 0.5636(5) 0.0683(19) Uani 1 1 d . . . . .
H04L H 0.820072 -0.246225 0.540512 0.082 Uiso 1 1 calc R U . . .
H04M H 0.784063 -0.222676 0.611978 0.082 Uiso 1 1 calc R U . . .
C04X C 0.8468(4) 0.7238(5) -0.2042(4) 0.0624(17) Uani 1 1 d . . . . .
H04 H 0.846600 0.740611 -0.254247 0.075 Uiso 1 1 calc R U . . .
C04Y C 0.2449(4) 0.9848(4) -0.4579(3) 0.0498(13) Uani 1 1 d . . . . .
C04Z C 0.0877(6) 0.5179(5) 0.6685(4) 0.0701(19) Uani 1 1 d . . . . .
H04A H 0.055302 0.497137 0.707260 0.084 Uiso 1 1 calc R U . . .
H04C H 0.127204 0.541127 0.685158 0.084 Uiso 1 1 calc R U . . .
C050 C 0.6836(6) -0.1443(5) 0.5349(4) 0.072(2) Uani 1 1 d . . . . .
H05C H 0.685803 -0.126274 0.485535 0.087 Uiso 1 1 calc R U . . .
H05D H 0.649106 -0.181409 0.544814 0.087 Uiso 1 1 calc R U . . .
C051 C 0.5334(5) 0.1444(5) 0.2079(4) 0.0626(17) Uani 1 1 d . . . . .
H051 H 0.587541 0.090042 0.211959 0.075 Uiso 1 1 calc R U . . .
C053 C 0.1919(4) 0.7445(4) -0.0682(3) 0.0486(13) Uani 1 1 d . . . . .
H053 H 0.175434 0.700027 -0.073457 0.058 Uiso 1 1 calc R U . . .
C054 C 0.1390(4) 0.8000(4) -0.0249(3) 0.0544(15) Uani 1 1 d . . . . .
H054 H 0.087392 0.792263 -0.001326 0.065 Uiso 1 1 calc R U . . .
C055 C 1.0587(4) 0.2461(5) 0.3083(3) 0.0555(15) Uani 1 1 d . . . . .
H055 H 1.062829 0.262076 0.258385 0.067 Uiso 1 1 calc R U . . .
C056 C 0.8808(5) 0.2265(4) 0.6409(3) 0.0527(14) Uani 1 1 d . . . . .
H056 H 0.871479 0.257234 0.675503 0.063 Uiso 1 1 calc R U . . .
C057 C 0.8249(5) 0.8058(5) -0.1745(4) 0.0635(17) Uani 1 1 d . . . . .
H057 H 0.820187 0.790920 -0.124606 0.076 Uiso 1 1 calc R U . . .
C058 C 0.0319(5) 1.0997(4) -0.1336(4) 0.0596(17) Uani 1 1 d . . . . .
C059 C 0.6116(5) 0.4414(5) 0.8601(4) 0.0595(16) Uani 1 1 d . . . . .
H059 H 0.596085 0.471719 0.895478 0.071 Uiso 1 1 calc R U . . .
C05A C 0.2098(5) 0.7267(4) -0.3476(4) 0.0588(16) Uani 1 1 d . . . . .
H05P H 0.218323 0.692793 -0.379827 0.071 Uiso 1 1 calc R U . . .
C05B C 0.3757(5) 0.2999(5) 0.1948(4) 0.0635(18) Uani 1 1 d . . . . .
C05C C 0.9070(6) 0.4424(5) 0.9457(3) 0.0613(17) Uani 1 1 d . . . . .
H05E H 0.862052 0.505558 0.937019 0.074 Uiso 1 1 calc R U . . .
C05D C 0.1543(6) 1.1491(5) -0.1746(4) 0.0684(19) Uani 1 1 d . . . . .
H05Q H 0.189771 1.179498 -0.168954 0.082 Uiso 1 1 calc R U . . .
C05E C 0.6547(5) 0.3533(4) 0.7546(3) 0.0569(15) Uani 1 1 d . . . . .
H05F H 0.670713 0.322569 0.719485 0.068 Uiso 1 1 calc R U . . .
C05F C -0.0373(5) 1.0089(5) 0.0802(4) 0.0632(17) Uani 1 1 d . . . . .
H05R H 0.004809 1.028899 0.098514 0.076 Uiso 1 1 calc R U . . .
C05G C 0.5455(5) 0.7937(5) 0.3164(4) 0.0615(17) Uani 1 1 d . . . . .
H05G H 0.508326 0.768133 0.298880 0.074 Uiso 1 1 calc R U . . .
C05H C 0.0482(5) 1.0642(5) -0.1903(4) 0.0626(17) Uani 1 1 d . . . . .
C05I C -0.0937(6) 0.9788(6) 0.1381(4) 0.074(2) Uani 1 1 d . . . . .
H05S H -0.129891 0.952979 0.120892 0.089 Uiso 1 1 calc R U . . .
H05T H -0.048700 0.933529 0.173421 0.089 Uiso 1 1 calc R U . . .
C05J C 0.0772(5) 0.8802(4) -0.5462(4) 0.0559(15) Uani 1 1 d . . . . .
H05U H 0.017875 0.931955 -0.539920 0.067 Uiso 1 1 calc R U . . .
C05K C 0.8047(5) 0.5694(5) 0.4194(4) 0.0671(19) Uani 1 1 d . . . . .
H05K H 0.818600 0.614557 0.392819 0.081 Uiso 1 1 calc R U . . .
C05L C 0.1823(5) 1.0721(5) -0.4583(4) 0.0655(19) Uani 1 1 d . . . . .
H05V H 0.134633 1.103292 -0.492559 0.079 Uiso 1 1 calc R U . . .
C05M C 0.3978(5) 0.2617(5) 0.1395(3) 0.0562(15) Uani 1 1 d . . . . .
C05N C 0.0541(6) 0.8275(5) -0.5871(4) 0.0636(17) Uani 1 1 d . . . . .
H05W H 0.003748 0.811854 -0.564443 0.076 Uiso 1 1 calc R U . . .
H05Y H 0.111441 0.772980 -0.588711 0.076 Uiso 1 1 calc R U . . .
C05O C 0.4807(6) 0.1805(5) 0.1479(4) 0.0672(18) Uani 1 1 d . . . . .
H05O H 0.500016 0.150671 0.112163 0.081 Uiso 1 1 calc R U . . .
C05P C 0.2607(5) 0.6874(4) -0.2861(4) 0.0570(15) Uani 1 1 d . . . . .
H05Z H 0.299592 0.626591 -0.276011 0.068 Uiso 1 1 calc R U . . .
C05Q C 0.1207(5) 0.9607(5) -0.6567(4) 0.0642(17) Uani 1 1 d . . . . .
H05 H 0.171926 0.975078 -0.679298 0.077 Uiso 1 1 calc R U . . .
H H 0.063423 1.015812 -0.656674 0.077 Uiso 1 1 calc R U . . .
C05R C 0.0870(6) 1.1424(5) -0.1267(4) 0.0685(19) Uani 1 1 d . . . . .
H0AA H 0.078723 1.167379 -0.088786 0.082 Uiso 1 1 calc R U . . .
C05S C -0.2311(6) 1.1299(6) 0.1148(4) 0.076(2) Uani 1 1 d . . . . .
H1AA H -0.273536 1.179142 0.135230 0.091 Uiso 1 1 calc R U . . .
HA H -0.271020 1.109180 0.095635 0.091 Uiso 1 1 calc R U . . .
C05T C 0.0205(6) 0.8795(6) -0.6596(4) 0.075(2) Uani 1 1 d . . . . .
H2AA H -0.038620 0.932758 -0.658372 0.090 Uiso 1 1 calc R U . . .
HB H 0.006464 0.843798 -0.684422 0.090 Uiso 1 1 calc R U . . .
C05U C 0.5693(6) 0.8549(6) 0.2569(4) 0.082(2) Uani 1 1 d . . . . .
H05H H 0.611935 0.875046 0.273374 0.098 Uiso 1 1 calc R U . . .
H05I H 0.603251 0.821959 0.222170 0.098 Uiso 1 1 calc R U . . .
C05V C 0.3195(5) 0.9817(4) -0.3548(4) 0.0590(16) Uani 1 1 d . . . . .
H3AA H 0.365860 0.949751 -0.319769 0.071 Uiso 1 1 calc R U . . .
C05W C 0.9112(7) 0.3928(7) 1.0959(4) 0.082(2) Uani 1 1 d . . . . .
H05J H 0.889342 0.409555 1.139425 0.099 Uiso 1 1 calc R U . . .
H05L H 0.954888 0.330069 1.105220 0.099 Uiso 1 1 calc R U . . .
C05X C 0.8551(6) 0.3871(5) 0.9846(3) 0.0626(17) Uani 1 1 d . . . . .
H05X H 0.899140 0.323918 0.990473 0.075 Uiso 1 1 calc R U . . .
C05Y C 0.8245(6) 0.4088(6) 1.0543(3) 0.072(2) Uani 1 1 d . . . . .
H05M H 0.777805 0.470445 1.048567 0.087 Uiso 1 1 calc R U . . .
H05N H 0.793377 0.372199 1.078607 0.087 Uiso 1 1 calc R U . . .
C05Z C 1.1009(5) 0.3648(6) 0.3280(5) 0.080(2) Uani 1 1 d . . . . .
H05A H 1.109833 0.383365 0.279494 0.096 Uiso 1 1 calc R U . . .
H05B H 1.079637 0.416084 0.348410 0.096 Uiso 1 1 calc R U . . .
C060 C 1.1966(6) 0.2935(7) 0.3612(6) 0.092(3) Uani 1 1 d . . . . .
H06A H 1.244827 0.316798 0.354407 0.111 Uiso 1 1 calc R U . . .
H06B H 1.188171 0.277278 0.410053 0.111 Uiso 1 1 calc R U . . .
C061 C 0.9933(7) 0.4258(7) 0.9878(4) 0.077(2) Uani 1 1 d . . . . .
H06O H 1.040416 0.364459 0.992180 0.092 Uiso 1 1 calc R U . . .
H06P H 1.023868 0.463203 0.964033 0.092 Uiso 1 1 calc R U . . .
C062 C 0.2927(6) 0.4492(5) -0.1449(3) 0.0643(17) Uani 1 1 d . . . . .
H06C H 0.325779 0.482628 -0.171629 0.077 Uiso 1 1 calc R U . . .
H06D H 0.230069 0.491207 -0.132618 0.077 Uiso 1 1 calc R U . . .
C063 C 0.0982(6) 0.9046(6) -0.6962(4) 0.074(2) Uani 1 1 d . . . . .
H06W H 0.076087 0.938058 -0.742347 0.088 Uiso 1 1 calc R U . . .
H06X H 0.156579 0.851312 -0.699126 0.088 Uiso 1 1 calc R U . . .
C064 C 1.2317(6) 0.2129(7) 0.3315(6) 0.090(3) Uani 1 1 d . . . . .
H06E H 1.291157 0.167715 0.355037 0.108 Uiso 1 1 calc R U . . .
H06F H 1.245882 0.227868 0.283547 0.108 Uiso 1 1 calc R U . . .
C065 C 0.9458(6) 0.6508(7) -0.1789(6) 0.092(3) Uani 1 1 d . . . . .
H06Y H 0.943757 0.628526 -0.130011 0.110 Uiso 1 1 calc R U . . .
HC H 0.961688 0.602065 -0.201435 0.110 Uiso 1 1 calc R U . . .
C066 C 0.2263(8) 0.3422(7) -0.1476(4) 0.082(2) Uani 1 1 d . . . . .
H06G H 0.217866 0.306359 -0.175260 0.099 Uiso 1 1 calc R U . . .
H06H H 0.162579 0.382664 -0.135631 0.099 Uiso 1 1 calc R U . . .
C067 C -0.1743(6) 1.1609(5) 0.0586(4) 0.072(2) Uani 1 1 d . . . . .
H06Z H -0.136445 1.183855 0.077570 0.087 Uiso 1 1 calc R U . . .
HD H -0.218809 1.208526 0.024307 0.087 Uiso 1 1 calc R U . . .
C068 C 0.2842(7) 0.2818(7) -0.0822(4) 0.078(2) Uani 1 1 d . . . . .
H06I H 0.346431 0.238821 -0.094138 0.094 Uiso 1 1 calc R U . . .
H06J H 0.249267 0.249762 -0.056139 0.094 Uiso 1 1 calc R U . . .
C069 C 0.4859(5) 0.8455(4) 0.3700(4) 0.0629(18) Uani 1 1 d . . . . .
H069 H 0.526384 0.864795 0.391070 0.076 Uiso 1 1 calc R U . . .
C06A C 0.9645(8) 0.4448(7) 1.0591(4) 0.085(3) Uani 1 1 d . . . . .
H06Q H 1.022262 0.429420 1.085356 0.102 Uiso 1 1 calc R U . . .
H06R H 0.923606 0.507656 1.055016 0.102 Uiso 1 1 calc R U . . .
C06B C 1.1565(5) 0.1763(5) 0.3382(5) 0.078(2) Uani 1 1 d . . . . .
H06K H 1.149461 0.153332 0.386239 0.094 Uiso 1 1 calc R U . . .
H06L H 1.178939 0.127478 0.314934 0.094 Uiso 1 1 calc R U . . .
C06C C 0.3954(6) 0.9272(6) 0.3379(5) 0.084(3) Uani 1 1 d . . . . .
H06S H 0.351201 0.908528 0.321731 0.101 Uiso 1 1 calc R U . . .
H06T H 0.362548 0.961173 0.372312 0.101 Uiso 1 1 calc R U . . .
C06D C 1.0229(6) 0.6835(8) -0.1928(7) 0.108(4) Uani 1 1 d . . . . .
H06 H 1.083233 0.636883 -0.171487 0.130 Uiso 1 1 calc R U . . .
HE H 1.032585 0.695369 -0.241799 0.130 Uiso 1 1 calc R U . . .
C06E C 0.4222(7) 0.9860(7) 0.2780(6) 0.103(4) Uani 1 1 d . . . . .
H06U H 0.363555 1.035540 0.256929 0.123 Uiso 1 1 calc R U . . .
H06V H 0.460980 1.009614 0.294994 0.123 Uiso 1 1 calc R U . . .
C06F C 0.2774(7) 0.3943(6) -0.1883(4) 0.076(2) Uani 1 1 d . . . . .
H06M H 0.239000 0.433074 -0.228901 0.091 Uiso 1 1 calc R U . . .
H06N H 0.339583 0.354159 -0.202841 0.091 Uiso 1 1 calc R U . . .
C06G C 0.9042(6) 0.8370(6) -0.1932(5) 0.083(3) Uani 1 1 d . . . . .
H4AA H 0.904742 0.856913 -0.242449 0.100 Uiso 1 1 calc R U . . .
HF H 0.891440 0.886688 -0.172479 0.100 Uiso 1 1 calc R U . . .
C06H C 0.8112(9) -0.2113(9) 0.3250(8) 0.123(5) Uani 1 1 d . . . . .
H6AA H 0.762421 -0.234784 0.333623 0.147 Uiso 1 1 calc R U . . .
Cl06 Cl 0.6278(11) 0.0394(6) -0.0123(8) 0.371(8) Uani 1 1 d . . . . .
C06J C 1.0017(6) 0.7627(8) -0.1684(6) 0.102(4) Uani 1 1 d . . . . .
H5AA H 1.051703 0.782717 -0.183553 0.122 Uiso 1 1 calc R U . . .
HG H 1.003307 0.748411 -0.118717 0.122 Uiso 1 1 calc R U . . .
C06K C 0.1660(12) 1.1313(12) 0.1172(8) 0.136(5) Uani 1 1 d . . . . .
H7AA H 0.225039 1.077275 0.115124 0.164 Uiso 1 1 calc R U . . .
C13 C 0.5748(15) 0.1407(13) -0.0546(10) 0.162(6) Uani 1 1 d . . . . .
H13 H 0.514953 0.170896 -0.031058 0.194 Uiso 1 1 calc R U . . .
Cl1 Cl 0.1159(7) 0.5786(6) 0.0587(5) 0.257(4) Uani 1 1 d . . . . .
O4 O 0.316(5) 0.960(3) 0.101(3) 0.63(5) Uani 1 1 d . . . . .
C5 C 0.2717(19) 0.8664(17) 0.183(2) 0.28(2) Uani 1 1 d . . . . .
H5A H 0.217938 0.923935 0.177089 0.426 Uiso 1 1 calc R U . . .
H5B H 0.305742 0.852954 0.224814 0.426 Uiso 1 1 calc R U . . .
H5C H 0.248296 0.822574 0.183393 0.426 Uiso 1 1 calc R U . . .
C6 C 0.407(2) 0.9582(19) 0.0439(15) 0.238(14) Uani 1 1 d . . . . .
H6A H 0.471325 0.935062 0.064267 0.286 Uiso 1 1 calc R U . . .
H6B H 0.408096 0.934280 0.004386 0.286 Uiso 1 1 calc R U . . .
C8 C 0.3469(19) 0.8658(13) 0.1173(12) 0.185(8) Uani 1 1 d . . . . .
H8 H 0.392678 0.820327 0.098076 0.223 Uiso 1 1 calc R U . . .
C0AA C 0.350(6) 1.053(2) 0.035(3) 0.61(7) Uani 1 1 d . . . . .
H0AB H 0.344571 1.080902 -0.012618 0.921 Uiso 1 1 calc R U . . .
H0AC H 0.381633 1.076787 0.059179 0.921 Uiso 1 1 calc R U . . .
H0AD H 0.286765 1.065146 0.053325 0.921 Uiso 1 1 calc R U . . .
Cl1A Cl 0.0128(8) 0.5636(6) 0.1857(4) 0.252(4) Uani 1 1 d . . . . .
Cl2A Cl 0.0946(7) 0.6882(8) 0.1540(5) 0.276(4) Uani 1 1 d . . . . .
C3 C 0.763(6) 0.706(4) 0.066(4) 0.45(7) Uani 1 1 d . . . . .
O1AA O 0.720(3) 0.758(2) 0.0341(18) 0.42(3) Uani 1 1 d . . . . .
C7 C 0.098(3) 0.618(3) 0.121(2) 0.34(3) Uani 1 1 d . . . . .
C9 C 0.671(7) 0.697(2) 0.0178(15) 0.73(11) Uani 1 1 d . . . . .
H9A H 0.616461 0.753751 0.006363 1.098 Uiso 1 1 calc R U . . .
H9B H 0.650131 0.654724 0.045605 1.098 Uiso 1 1 calc R U . . .
H9C H 0.698825 0.677411 -0.023379 1.098 Uiso 1 1 calc R U . . .
C11 C 0.853(3) 0.839(4) 0.014(4) 0.40(5) Uani 1 1 d . . . . .
H11A H 0.855358 0.832147 -0.032142 0.604 Uiso 1 1 calc R U . . .
H11B H 0.917251 0.816740 0.032082 0.604 Uiso 1 1 calc R U . . .
H11C H 0.818445 0.901351 0.014795 0.604 Uiso 1 1 calc R U . . .
C20 C 0.807(7) 0.796(8) 0.052(5) 0.53(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
P01 C017 1.845(6) . ?
P01 C01E 1.850(6) . ?
P01 C03H 1.847(6) . ?
P02 C021 1.845(7) . ?
P02 C024 1.843(6) . ?
P02 C029 1.823(6) . ?
P03 C018 1.857(6) . ?
P03 C01M 1.849(6) . ?
P03 C033 1.851(6) . ?
P04 C02G 1.852(6) . ?
P04 C02T 1.835(6) . ?
P04 C04A 1.831(6) . ?
P05 C00Z 1.846(6) . ?
P05 C03J 1.842(6) . ?
P05 C03X 1.844(7) . ?
P06 C02L 1.839(6) . ?
P06 C037 1.856(6) . ?
P06 C03C 1.845(7) . ?
F007 C011 1.360(6) . ?
F008 C012 1.356(7) . ?
F009 C01V 1.360(6) . ?
Cl0A C06H 1.779(16) . ?
F00B C03O 1.346(7) . ?
F00C C01Y 1.370(7) . ?
F00D C02U 1.355(7) . ?
F00E C04P 1.352(8) . ?
F00F C04G 1.367(8) . ?
Cl00 C06H 1.712(16) . ?
F00H C01H 1.363(7) . ?
F00I C04H 1.369(8) . ?
F00J C03R 1.376(7) . ?
F00K C031 1.368(8) . ?
F00L C02J 1.371(9) . ?
Cl3A C06K 1.720(16) . ?
N00N C039 1.269(9) . ?
N00N C057 1.468(9) . ?
Cl2 C06H 1.769(12) . ?
F00P C03D 1.362(8) . ?
N00Q C01N 1.272(8) . ?
N00Q C04B 1.480(9) . ?
N00R C01D 1.272(8) . ?
N00R C04C 1.470(8) . ?
N00S C01X 1.267(8) . ?
N00S C04N 1.470(8) . ?
N00T C02I 1.475(8) . ?
N00T C02M 1.271(8) . ?
F00U C05B 1.367(9) . ?
N00V C022 1.290(8) . ?
N00V C05C 1.465(9) . ?
C00W H00W 0.9400 . ?
C00W C011 1.381(8) . ?
C00W C01M 1.395(8) . ?
C00X C01D 1.477(8) . ?
C00X C01V 1.377(8) . ?
C00X C02C 1.407(8) . ?
C00Y H00Y 0.9400 . ?
C00Y C019 1.397(9) . ?
C00Y C020 1.402(8) . ?
C00Z C01Q 1.401(8) . ?
C00Z C03Q 1.392(9) . ?
F010 C03M 1.368(8) . ?
C011 C02F 1.396(8) . ?
C012 C01I 1.388(9) . ?
C012 C027 1.385(8) . ?
N013 C048 1.478(10) . ?
N013 C04D 1.270(8) . ?
N014 C03S 1.269(8) . ?
N014 C055 1.481(8) . ?
F015 C04F 1.377(8) . ?
N016 C03A 1.252(9) . ?
N016 C05J 1.484(9) . ?
C017 C01I 1.409(9) . ?
C017 C01W 1.400(8) . ?
C018 C01R 1.400(8) . ?
C018 C03F 1.385(9) . ?
C019 H019 0.9400 . ?
C019 C01E 1.410(8) . ?
N01A C046 1.455(9) . ?
N01A C04J 1.273(8) . ?
N01B H01B 0.8700 . ?
N01B C02K 1.283(8) . ?
N01B C05G 1.482(8) . ?
N01C C025 1.464(8) . ?
N01C C02Q 1.257(9) . ?
C01D H01D 0.9400 . ?
C01E C01U 1.398(8) . ?
N01F C049 1.273(9) . ?
N01F C05F 1.471(9) . ?
N01G H01G 0.8700 . ?
N01G C044 1.473(9) . ?
N01G C04R 1.276(9) . ?
C01H C01R 1.381(9) . ?
C01H C028 1.392(9) . ?
C01I H01I 0.9400 . ?
N01J C03V 1.266(10) . ?
N01J C043 1.465(9) . ?
Cl01 C06K 1.601(16) . ?
N01L C03L 1.267(9) . ?
N01L C069 1.469(9) . ?
C01M C047 1.393(9) . ?
C01N H01N 0.9400 . ?
C01N C03E 1.487(9) . ?
Cl3 C06K 1.694(18) . ?
N01P C03T 1.271(9) . ?
N01P C05X 1.462(10) . ?
C01Q H01Q 0.9400 . ?
C01Q C02U 1.388(8) . ?
C01R H01R 0.9400 . ?
C01S H01S 0.9400 . ?
C01S C01Y 1.396(9) . ?
C01S C02G 1.410(8) . ?
N01T C04M 1.277(9) . ?
N01T C04X 1.457(8) . ?
C01U H01U 0.9400 . ?
C01U C03O 1.399(8) . ?
C01V C03I 1.378(8) . ?
C01W H01W 0.9400 . ?
C01W C02N 1.408(9) . ?
C01X H01X 0.9400 . ?
C01X C040 1.491(8) . ?
C01Y C02X 1.382(10) . ?
C01Z H01Z 0.9400 . ?
C01Z C02B 1.380(9) . ?
C01Z C033 1.402(9) . ?
C020 C03O 1.405(8) . ?
C020 C03S 1.478(8) . ?
C021 C03Z 1.388(9) . ?
C021 C05E 1.402(9) . ?
C022 H022 0.9400 . ?
C022 C028 1.469(9) . ?
C023 H023 0.9400 . ?
C023 C02T 1.393(9) . ?
C023 C03D 1.399(9) . ?
C024 C02S 1.404(9) . ?
C024 C032 1.388(9) . ?
C025 H025 0.9900 . ?
C025 C02I 1.556(9) . ?
C025 C034 1.539(10) . ?
C027 C02M 1.470(9) . ?
C027 C02N 1.402(9) . ?
C028 C04O 1.412(9) . ?
C029 C02Z 1.412(8) . ?
C029 C03I 1.412(8) . ?
F02A C05H 1.361(9) . ?
C02B H02B 0.9400 . ?
C02B C040 1.411(8) . ?
C02C H02C 0.9400 . ?
C02C C02Z 1.383(9) . ?
C02D H02D 0.9400 . ?
C02D C02W 1.367(10) . ?
C02D C03X 1.397(9) . ?
C02E C02J 1.400(10) . ?
C02E C049 1.474(9) . ?
C02E C054 1.394(10) . ?
C02F C02K 1.474(9) . ?
C02F C05K 1.403(9) . ?
C02G C05P 1.398(9) . ?
C02H C02Y 1.411(9) . ?
C02H C031 1.374(9) . ?
C02H C03L 1.490(8) . ?
C02I H02I 0.9900 . ?
C02I C03P 1.520(9) . ?
C02J C02V 1.374(10) . ?
C02K H02K 0.9400 . ?
C02L C03B 1.411(9) . ?
C02L C04E 1.392(8) . ?
C02M H02M 0.9400 . ?
C02N H02N 0.9400 . ?
Cl02 C13 1.59(2) . ?
C02P C02Q 1.487(8) . ?
C02P C03M 1.373(10) . ?
C02P C04S 1.414(10) . ?
C02Q H02Q 0.9400 . ?
C02R H02R 0.9400 . ?
C02R C03G 1.364(9) . ?
C02R C04E 1.399(9) . ?
C02S H02S 0.9400 . ?
C02S C02Y 1.388(9) . ?
C02T C03N 1.409(9) . ?
C02U C03E 1.399(8) . ?
C02V H02V 0.9400 . ?
C02V C04A 1.391(10) . ?
C02W H02W 0.9400 . ?
C02W C036 1.400(10) . ?
C02X C03A 1.489(9) . ?
C02X C05A 1.394(9) . ?
C02Y H02Y 0.9400 . ?
C02Z H02Z 0.9400 . ?
C030 H030 0.9400 . ?
C030 C037 1.384(10) . ?
C030 C05H 1.404(9) . ?
C031 C032 1.393(9) . ?
C032 H032 0.9400 . ?
C033 C056 1.397(9) . ?
C034 H03A 0.9800 . ?
C034 H03B 0.9800 . ?
C034 C03Y 1.547(10) . ?
C035 H035 0.9400 . ?
C035 C03E 1.394(9) . ?
C035 C03Q 1.390(9) . ?
C036 C04J 1.477(10) . ?
C036 C04P 1.391(9) . ?
C037 C05D 1.376(11) . ?
C038 H038 0.9400 . ?
C038 C03J 1.416(10) . ?
C038 C03M 1.371(10) . ?
C039 H039 0.9400 . ?
C039 C03G 1.483(9) . ?
C03A H03H 0.9400 . ?
C03B H03J 0.9400 . ?
C03B C04F 1.365(10) . ?
C03C C04K 1.402(9) . ?
C03C C05V 1.394(9) . ?
C03D C041 1.387(9) . ?
C03F H03G 0.9400 . ?
C03F C04O 1.380(10) . ?
C03G C04F 1.390(9) . ?
C03H C04U 1.409(9) . ?
C03H C051 1.387(9) . ?
C03I H03I 0.9400 . ?
C03J C04Q 1.413(9) . ?
Cl03 C13 1.89(2) . ?
C03L H03L 0.9400 . ?
C03N H03N 0.9400 . ?
C03N C03W 1.391(9) . ?
C03P H03C 0.9800 . ?
C03P H03D 0.9800 . ?
C03P C04Z 1.541(10) . ?
C03Q H03Q 0.9400 . ?
C03R C040 1.395(9) . ?
C03R C056 1.363(9) . ?
C03S H03S 0.9400 . ?
C03T H03T 0.9400 . ?
C03T C03U 1.471(10) . ?
C03U C04G 1.361(9) . ?
C03U C059 1.407(9) . ?
C03V H03V 0.9400 . ?
C03V C058 1.487(9) . ?
C03W H03W 0.9400 . ?
C03W C041 1.391(10) . ?
C03X C04T 1.406(9) . ?
C03Y H03E 0.9800 . ?
C03Y H03F 0.9800 . ?
C03Y C04Z 1.521(11) . ?
C03Z H03Z 0.9400 . ?
C03Z C059 1.392(10) . ?
C041 C04M 1.485(8) . ?
C042 H04D 0.9800 . ?
C042 H04E 0.9800 . ?
C042 C04N 1.524(9) . ?
C042 C04W 1.541(10) . ?
C043 H043 0.9900 . ?
C043 C05F 1.556(11) . ?
C043 C067 1.543(10) . ?
C044 H044 0.9900 . ?
C044 C046 1.563(9) . ?
C044 C068 1.554(11) . ?
C046 H046 0.9900 . ?
C046 C062 1.530(9) . ?
C047 H047 0.9400 . ?
C047 C05K 1.402(10) . ?
C048 H048 0.9900 . ?
C048 C05J 1.548(10) . ?
C048 C05Q 1.527(10) . ?
C049 H049 0.9400 . ?
C04A C053 1.401(8) . ?
C04B H04B 0.9900 . ?
C04B C055 1.550(11) . ?
C04B C05Z 1.540(10) . ?
C04C H04F 0.9900 . ?
C04C C04I 1.534(9) . ?
C04C C04N 1.563(9) . ?
C04D H04P 0.9400 . ?
C04D C04Y 1.480(10) . ?
C04E H04V 0.9400 . ?
C04G C05E 1.396(10) . ?
C04H C04Y 1.391(9) . ?
C04H C05V 1.381(10) . ?
C04I H04G 0.9800 . ?
C04I H04H 0.9800 . ?
C04I C050 1.519(10) . ?
C04J H04J 0.9400 . ?
C04K H04W 0.9400 . ?
C04K C05L 1.376(11) . ?
C04L H04X 0.9800 . ?
C04L H04Y 0.9800 . ?
C04L C05I 1.535(11) . ?
C04L C05S 1.522(13) . ?
C04M H04Z 0.9400 . ?
C04N H04N 0.9900 . ?
C04O H04O 0.9400 . ?
C04P C04T 1.399(10) . ?
C04Q H04Q 0.9400 . ?
C04Q C04S 1.374(9) . ?
C04R H04R 0.9400 . ?
C04R C05M 1.478(9) . ?
C04S H04S 0.9400 . ?
C04T H04T 0.9400 . ?
C04U H04U 0.9400 . ?
C04U C05B 1.374(9) . ?
C04V H04I 0.9800 . ?
C04V H04K 0.9800 . ?
C04V C05U 1.535(12) . ?
C04V C06E 1.512(18) . ?
C04W H04L 0.9800 . ?
C04W H04M 0.9800 . ?
C04W C050 1.526(12) . ?
C04X H04 0.9900 . ?
C04X C057 1.560(12) . ?
C04X C065 1.534(11) . ?
C04Y C05L 1.395(9) . ?
C04Z H04A 0.9800 . ?
C04Z H04C 0.9800 . ?
C050 H05C 0.9800 . ?
C050 H05D 0.9800 . ?
C051 H051 0.9400 . ?
C051 C05O 1.381(10) . ?
C053 H053 0.9400 . ?
C053 C054 1.398(9) . ?
C054 H054 0.9400 . ?
C055 H055 0.9900 . ?
C055 C06B 1.529(9) . ?
C056 H056 0.9400 . ?
C057 H057 0.9900 . ?
C057 C06G 1.533(10) . ?
C058 C05H 1.382(11) . ?
C058 C05R 1.382(11) . ?
C059 H059 0.9400 . ?
C05A H05P 0.9400 . ?
C05A C05P 1.395(10) . ?
C05B C05M 1.375(10) . ?
C05C H05E 0.9900 . ?
C05C C05X 1.549(11) . ?
C05C C061 1.529(11) . ?
C05D H05Q 0.9400 . ?
C05D C05R 1.389(10) . ?
C05E H05F 0.9400 . ?
C05F H05R 0.9900 . ?
C05F C05I 1.535(11) . ?
C05G H05G 0.9900 . ?
C05G C05U 1.546(10) . ?
C05G C069 1.549(12) . ?
C05I H05S 0.9800 . ?
C05I H05T 0.9800 . ?
C05J H05U 0.9900 . ?
C05J C05N 1.527(10) . ?
C05K H05K 0.9400 . ?
C05L H05V 0.9400 . ?
C05M C05O 1.417(11) . ?
C05N H05W 0.9800 . ?
C05N H05Y 0.9800 . ?
C05N C05T 1.534(11) . ?
C05O H05O 0.9400 . ?
C05P H05Z 0.9400 . ?
C05Q H05 0.9800 . ?
C05Q H 0.9800 . ?
C05Q C063 1.551(12) . ?
C05R H0AA 0.9400 . ?
C05S H1AA 0.9800 . ?
C05S HA 0.9800 . ?
C05S C067 1.523(11) . ?
C05T H2AA 0.9800 . ?
C05T HB 0.9800 . ?
C05T C063 1.532(12) . ?
C05U H05H 0.9800 . ?
C05U H05I 0.9800 . ?
C05V H3AA 0.9400 . ?
C05W H05J 0.9800 . ?
C05W H05L 0.9800 . ?
C05W C05Y 1.532(13) . ?
C05W C06A 1.512(15) . ?
C05X H05X 0.9900 . ?
C05X C05Y 1.530(10) . ?
C05Y H05M 0.9800 . ?
C05Y H05N 0.9800 . ?
C05Z H05A 0.9800 . ?
C05Z H05B 0.9800 . ?
C05Z C060 1.536(11) . ?
C060 H06A 0.9800 . ?
C060 H06B 0.9800 . ?
C060 C064 1.510(16) . ?
C061 H06O 0.9800 . ?
C061 H06P 0.9800 . ?
C061 C06A 1.544(12) . ?
C062 H06C 0.9800 . ?
C062 H06D 0.9800 . ?
C062 C06F 1.533(11) . ?
C063 H06W 0.9800 . ?
C063 H06X 0.9800 . ?
C064 H06E 0.9800 . ?
C064 H06F 0.9800 . ?
C064 C06B 1.533(11) . ?
C065 H06Y 0.9800 . ?
C065 HC 0.9800 . ?
C065 C06D 1.512(13) . ?
C066 H06G 0.9800 . ?
C066 H06H 0.9800 . ?
C066 C068 1.549(12) . ?
C066 C06F 1.514(13) . ?
C067 H06Z 0.9800 . ?
C067 HD 0.9800 . ?
C068 H06I 0.9800 . ?
C068 H06J 0.9800 . ?
C069 H069 0.9900 . ?
C069 C06C 1.546(9) . ?
C06A H06Q 0.9800 . ?
C06A H06R 0.9800 . ?
C06B H06K 0.9800 . ?
C06B H06L 0.9800 . ?
C06C H06S 0.9800 . ?
C06C H06T 0.9800 . ?
C06C C06E 1.549(12) . ?
C06D H06 0.9800 . ?
C06D HE 0.9800 . ?
C06D C06J 1.458(18) . ?
C06E H06U 0.9800 . ?
C06E H06V 0.9800 . ?
C06F H06M 0.9800 . ?
C06F H06N 0.9800 . ?
C06G H4AA 0.9800 . ?
C06G HF 0.9800 . ?
C06G C06J 1.523(13) . ?
C06H H6AA 0.9900 . ?
Cl06 C13 1.63(2) . ?
C06J H5AA 0.9800 . ?
C06J HG 0.9800 . ?
C06K H7AA 0.9900 . ?
C13 H13 0.9900 . ?
Cl1 C7 1.52(2) . ?
O4 C6 1.75(7) . ?
O4 C8 1.45(4) . ?
C5 H5A 0.9749 . ?
C5 H5B 0.9749 . ?
C5 H5C 0.9752 . ?
C5 C8 1.69(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 C0AA 1.47(5) . ?
C8 H8 0.9400 . ?
C0AA H0AB 0.9731 . ?
C0AA H0AC 0.9739 . ?
C0AA H0AD 0.9732 . ?
Cl1A C7 2.13(5) . ?
Cl2A C7 1.50(2) . ?
C3 O1AA 0.98(5) . ?
C3 C9 1.88(14) . ?
C3 C20 1.91(13) . ?
O1AA C20 1.82(10) . ?
C9 H9A 0.9758 . ?
C9 H9B 0.9763 . ?
C9 H9C 0.9773 . ?
C11 H11A 0.9717 . ?
C11 H11B 0.9717 . ?
C11 H11C 0.9718 . ?
C11 C20 1.33(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01E P01 C017 100.4(3) . . ?
C03H P01 C017 100.6(3) . . ?
C03H P01 C01E 101.6(3) . . ?
C024 P02 C021 103.2(3) . . ?
C029 P02 C021 100.6(3) . . ?
C029 P02 C024 101.8(3) . . ?
C01M P03 C018 101.4(3) . . ?
C01M P03 C033 102.7(3) . . ?
C033 P03 C018 101.7(3) . . ?
C02T P04 C02G 102.5(3) . . ?
C04A P04 C02G 101.9(3) . . ?
C04A P04 C02T 102.1(3) . . ?
C03J P05 C00Z 100.8(3) . . ?
C03J P05 C03X 101.0(3) . . ?
C03X P05 C00Z 101.5(3) . . ?
C02L P06 C037 103.0(3) . . ?
C02L P06 C03C 101.1(3) . . ?
C03C P06 C037 102.9(3) . . ?
C039 N00N C057 117.7(6) . . ?
C01N N00Q C04B 115.4(6) . . ?
C01D N00R C04C 116.3(5) . . ?
C01X N00S C04N 116.0(5) . . ?
C02M N00T C02I 117.2(6) . . ?
C022 N00V C05C 116.5(6) . . ?
C011 C00W H00W 120.6 . . ?
C011 C00W C01M 118.8(5) . . ?
C01M C00W H00W 120.6 . . ?
C01V C00X C01D 122.1(5) . . ?
C01V C00X C02C 116.3(5) . . ?
C02C C00X C01D 121.7(5) . . ?
C019 C00Y H00Y 119.5 . . ?
C019 C00Y C020 121.0(5) . . ?
C020 C00Y H00Y 119.5 . . ?
C01Q C00Z P05 122.9(4) . . ?
C03Q C00Z P05 117.8(4) . . ?
C03Q C00Z C01Q 119.3(5) . . ?
F007 C011 C00W 118.5(5) . . ?
F007 C011 C02F 117.5(5) . . ?
C00W C011 C02F 124.0(5) . . ?
F008 C012 C01I 117.1(5) . . ?
F008 C012 C027 119.3(5) . . ?
C01I C012 C027 123.6(6) . . ?
C04D N013 C048 117.2(6) . . ?
C03S N014 C055 117.4(5) . . ?
C03A N016 C05J 117.7(6) . . ?
C01I C017 P01 122.9(4) . . ?
C01I C017 C01W 118.7(6) . . ?
C01W C017 P01 118.4(5) . . ?
C01R C018 P03 123.4(4) . . ?
C03F C018 P03 117.3(4) . . ?
C03F C018 C01R 119.3(5) . . ?
C00Y C019 H019 119.6 . . ?
C00Y C019 C01E 120.7(5) . . ?
C01E C019 H019 119.6 . . ?
C04J N01A C046 117.0(6) . . ?
C02K N01B H01B 121.6 . . ?
C02K N01B C05G 116.7(6) . . ?
C05G N01B H01B 121.6 . . ?
C02Q N01C C025 118.3(6) . . ?
N00R C01D C00X 121.4(5) . . ?
N00R C01D H01D 119.3 . . ?
C00X C01D H01D 119.3 . . ?
C019 C01E P01 117.9(4) . . ?
C01U C01E P01 122.8(4) . . ?
C01U C01E C019 119.3(5) . . ?
C049 N01F C05F 117.5(6) . . ?
C044 N01G H01G 122.4 . . ?
C04R N01G H01G 122.4 . . ?
C04R N01G C044 115.3(6) . . ?
F00H C01H C01R 117.1(5) . . ?
F00H C01H C028 117.9(5) . . ?
C028 C01H C01R 125.0(6) . . ?
C012 C01I C017 118.7(5) . . ?
C012 C01I H01I 120.6 . . ?
C017 C01I H01I 120.6 . . ?
C03V N01J C043 117.8(7) . . ?
C03L N01L C069 116.5(6) . . ?
C00W C01M P03 123.4(4) . . ?
C00W C01M C047 118.9(5) . . ?
C047 C01M P03 117.8(4) . . ?
N00Q C01N H01N 119.3 . . ?
N00Q C01N C03E 121.4(6) . . ?
C03E C01N H01N 119.3 . . ?
C03T N01P C05X 117.8(6) . . ?
C00Z C01Q H01Q 120.6 . . ?
C02U C01Q C00Z 118.8(5) . . ?
C02U C01Q H01Q 120.6 . . ?
C018 C01R H01R 121.1 . . ?
C01H C01R C018 117.8(5) . . ?
C01H C01R H01R 121.1 . . ?
C01Y C01S H01S 121.0 . . ?
C01Y C01S C02G 117.9(6) . . ?
C02G C01S H01S 121.0 . . ?
C04M N01T C04X 116.0(6) . . ?
C01E C01U H01U 120.6 . . ?
C03O C01U C01E 118.9(5) . . ?
C03O C01U H01U 120.6 . . ?
F009 C01V C00X 118.4(5) . . ?
F009 C01V C03I 117.2(5) . . ?
C00X C01V C03I 124.4(5) . . ?
C017 C01W H01W 119.3 . . ?
C017 C01W C02N 121.3(6) . . ?
C02N C01W H01W 119.3 . . ?
N00S C01X H01X 119.5 . . ?
N00S C01X C040 121.0(6) . . ?
C040 C01X H01X 119.5 . . ?
F00C C01Y C01S 117.6(6) . . ?
F00C C01Y C02X 118.4(6) . . ?
C02X C01Y C01S 124.0(5) . . ?
C02B C01Z H01Z 119.3 . . ?
C02B C01Z C033 121.5(5) . . ?
C033 C01Z H01Z 119.2 . . ?
C00Y C020 C03S 122.7(5) . . ?
C03O C020 C00Y 117.2(5) . . ?
C03O C020 C03S 120.1(5) . . ?
C03Z C021 P02 117.9(5) . . ?
C03Z C021 C05E 117.8(6) . . ?
C05E C021 P02 124.3(5) . . ?
N00V C022 H022 119.3 . . ?
N00V C022 C028 121.3(6) . . ?
C028 C022 H022 119.3 . . ?
C02T C023 H023 120.7 . . ?
C02T C023 C03D 118.6(6) . . ?
C03D C023 H023 120.7 . . ?
C02S C024 P02 117.2(4) . . ?
C032 C024 P02 124.8(5) . . ?
C032 C024 C02S 118.1(5) . . ?
N01C C025 H025 109.8 . . ?
N01C C025 C02I 108.0(5) . . ?
N01C C025 C034 109.3(5) . . ?
C02I C025 H025 109.8 . . ?
C034 C025 H025 109.8 . . ?
C034 C025 C02I 110.2(5) . . ?
C012 C027 C02M 119.5(6) . . ?
C012 C027 C02N 117.9(5) . . ?
C02N C027 C02M 122.6(5) . . ?
C01H C028 C022 122.2(5) . . ?
C01H C028 C04O 115.2(5) . . ?
C04O C028 C022 122.5(6) . . ?
C02Z C029 P02 117.5(4) . . ?
C03I C029 P02 125.0(4) . . ?
C03I C029 C02Z 117.5(5) . . ?
C01Z C02B H02B 119.6 . . ?
C01Z C02B C040 120.8(5) . . ?
C040 C02B H02B 119.6 . . ?
C00X C02C H02C 119.3 . . ?
C02Z C02C C00X 121.4(6) . . ?
C02Z C02C H02C 119.3 . . ?
C02W C02D H02D 119.0 . . ?
C02W C02D C03X 121.9(6) . . ?
C03X C02D H02D 119.0 . . ?
C02J C02E C049 121.3(6) . . ?
C054 C02E C02J 116.1(6) . . ?
C054 C02E C049 122.6(6) . . ?
C011 C02F C02K 120.6(6) . . ?
C011 C02F C05K 116.8(6) . . ?
C05K C02F C02K 122.6(6) . . ?
C01S C02G P04 123.8(5) . . ?
C05P C02G P04 117.2(4) . . ?
C05P C02G C01S 119.0(6) . . ?
C02Y C02H C03L 121.9(6) . . ?
C031 C02H C02Y 117.0(5) . . ?
C031 C02H C03L 121.0(6) . . ?
N00T C02I C025 107.6(5) . . ?
N00T C02I H02I 109.5 . . ?
N00T C02I C03P 110.0(5) . . ?
C025 C02I H02I 109.5 . . ?
C03P C02I C025 110.6(5) . . ?
C03P C02I H02I 109.5 . . ?
F00L C02J C02E 117.9(6) . . ?
F00L C02J C02V 118.1(6) . . ?
C02V C02J C02E 124.0(7) . . ?
N01B C02K C02F 122.9(6) . . ?
N01B C02K H02K 118.5 . . ?
C02F C02K H02K 118.5 . . ?
C03B C02L P06 126.0(5) . . ?
C04E C02L P06 116.0(5) . . ?
C04E C02L C03B 118.0(6) . . ?
N00T C02M C027 122.6(6) . . ?
N00T C02M H02M 118.7 . . ?
C027 C02M H02M 118.7 . . ?
C01W C02N H02N 120.1 . . ?
C027 C02N C01W 119.8(5) . . ?
C027 C02N H02N 120.1 . . ?
C03M C02P C02Q 122.1(6) . . ?
C03M C02P C04S 115.7(6) . . ?
C04S C02P C02Q 122.1(6) . . ?
N01C C02Q C02P 122.2(6) . . ?
N01C C02Q H02Q 118.9 . . ?
C02P C02Q H02Q 118.9 . . ?
C03G C02R H02R 119.2 . . ?
C03G C02R C04E 121.5(6) . . ?
C04E C02R H02R 119.2 . . ?
C024 C02S H02S 119.1 . . ?
C02Y C02S C024 121.8(6) . . ?
C02Y C02S H02S 119.1 . . ?
C023 C02T P04 123.8(5) . . ?
C023 C02T C03N 118.3(5) . . ?
C03N C02T P04 117.7(4) . . ?
F00D C02U C01Q 118.5(5) . . ?
F00D C02U C03E 118.8(5) . . ?
C01Q C02U C03E 122.7(5) . . ?
C02J C02V H02V 120.4 . . ?
C02J C02V C04A 119.2(6) . . ?
C04A C02V H02V 120.4 . . ?
C02D C02W H02W 119.2 . . ?
C02D C02W C036 121.5(6) . . ?
C036 C02W H02W 119.2 . . ?
C01Y C02X C03A 120.6(5) . . ?
C01Y C02X C05A 117.2(6) . . ?
C05A C02X C03A 122.0(6) . . ?
C02H C02Y H02Y 119.9 . . ?
C02S C02Y C02H 120.1(6) . . ?
C02S C02Y H02Y 119.9 . . ?
C029 C02Z H02Z 119.5 . . ?
C02C C02Z C029 121.1(5) . . ?
C02C C02Z H02Z 119.5 . . ?
C037 C030 H030 121.0 . . ?
C037 C030 C05H 118.0(7) . . ?
C05H C030 H030 121.0 . . ?
F00K C031 C02H 118.7(5) . . ?
F00K C031 C032 117.6(6) . . ?
C02H C031 C032 123.7(6) . . ?
C024 C032 C031 119.3(6) . . ?
C024 C032 H032 120.3 . . ?
C031 C032 H032 120.3 . . ?
C01Z C033 P03 117.5(4) . . ?
C056 C033 P03 124.3(5) . . ?
C056 C033 C01Z 118.2(5) . . ?
C025 C034 H03A 109.3 . . ?
C025 C034 H03B 109.3 . . ?
C025 C034 C03Y 111.5(6) . . ?
H03A C034 H03B 108.0 . . ?
C03Y C034 H03A 109.3 . . ?
C03Y C034 H03B 109.3 . . ?
C03E C035 H035 119.5 . . ?
C03Q C035 H035 119.5 . . ?
C03Q C035 C03E 121.0(6) . . ?
C02W C036 C04J 122.0(5) . . ?
C04P C036 C02W 116.4(6) . . ?
C04P C036 C04J 121.6(6) . . ?
C030 C037 P06 122.9(5) . . ?
C05D C037 P06 117.7(5) . . ?
C05D C037 C030 119.3(6) . . ?
C03J C038 H038 120.8 . . ?
C03M C038 H038 120.8 . . ?
C03M C038 C03J 118.4(6) . . ?
N00N C039 H039 119.5 . . ?
N00N C039 C03G 121.0(6) . . ?
C03G C039 H039 119.5 . . ?
N016 C03A C02X 121.7(6) . . ?
N016 C03A H03H 119.2 . . ?
C02X C03A H03H 119.2 . . ?
C02L C03B H03J 120.6 . . ?
C04F C03B C02L 118.8(6) . . ?
C04F C03B H03J 120.6 . . ?
C04K C03C P06 117.9(5) . . ?
C05V C03C P06 123.7(5) . . ?
C05V C03C C04K 118.3(6) . . ?
F00P C03D C023 117.4(6) . . ?
F00P C03D C041 118.9(5) . . ?
C041 C03D C023 123.8(6) . . ?
C02U C03E C01N 118.6(5) . . ?
C02U C03E C035 117.3(6) . . ?
C035 C03E C01N 124.1(6) . . ?
C018 C03F H03G 119.3 . . ?
C018 C03F C04O 121.5(6) . . ?
C04O C03F H03G 119.3 . . ?
C02R C03G C039 121.9(6) . . ?
C02R C03G C04F 116.8(6) . . ?
C04F C03G C039 121.3(6) . . ?
C04U C03H P01 123.3(5) . . ?
C051 C03H P01 119.7(5) . . ?
C051 C03H C04U 117.0(6) . . ?
C01V C03I C029 119.2(5) . . ?
C01V C03I H03I 120.4 . . ?
C029 C03I H03I 120.4 . . ?
C038 C03J P05 124.4(5) . . ?
C038 C03J C04Q 117.3(6) . . ?
C04Q C03J P05 118.3(5) . . ?
N01L C03L C02H 122.3(6) . . ?
N01L C03L H03L 118.9 . . ?
C02H C03L H03L 118.9 . . ?
F010 C03M C02P 117.4(6) . . ?
F010 C03M C038 116.8(6) . . ?
C038 C03M C02P 125.6(6) . . ?
C02T C03N H03N 119.2 . . ?
C03W C03N C02T 121.6(6) . . ?
C03W C03N H03N 119.2 . . ?
F00B C03O C01U 118.3(5) . . ?
F00B C03O C020 118.7(5) . . ?
C01U C03O C020 123.0(5) . . ?
C02I C03P H03C 109.4 . . ?
C02I C03P H03D 109.4 . . ?
C02I C03P C04Z 111.1(6) . . ?
H03C C03P H03D 108.0 . . ?
C04Z C03P H03C 109.4 . . ?
C04Z C03P H03D 109.4 . . ?
C00Z C03Q H03Q 119.6 . . ?
C035 C03Q C00Z 120.8(6) . . ?
C035 C03Q H03Q 119.6 . . ?
F00J C03R C040 117.2(6) . . ?
C056 C03R F00J 118.4(6) . . ?
C056 C03R C040 124.4(6) . . ?
N014 C03S C020 121.2(5) . . ?
N014 C03S H03S 119.4 . . ?
C020 C03S H03S 119.4 . . ?
N01P C03T H03T 118.9 . . ?
N01P C03T C03U 122.1(6) . . ?
C03U C03T H03T 118.9 . . ?
C04G C03U C03T 122.1(6) . . ?
C04G C03U C059 117.2(6) . . ?
C059 C03U C03T 120.6(6) . . ?
N01J C03V H03V 119.0 . . ?
N01J C03V C058 122.0(8) . . ?
C058 C03V H03V 119.0 . . ?
C03N C03W H03W 119.7 . . ?
C03N C03W C041 120.7(6) . . ?
C041 C03W H03W 119.7 . . ?
C02D C03X P05 118.2(5) . . ?
C02D C03X C04T 118.0(6) . . ?
C04T C03X P05 123.8(5) . . ?
C034 C03Y H03E 109.6 . . ?
C034 C03Y H03F 109.6 . . ?
H03E C03Y H03F 108.1 . . ?
C04Z C03Y C034 110.2(6) . . ?
C04Z C03Y H03E 109.6 . . ?
C04Z C03Y H03F 109.7 . . ?
C021 C03Z H03Z 118.9 . . ?
C021 C03Z C059 122.1(6) . . ?
C059 C03Z H03Z 119.0 . . ?
C02B C040 C01X 123.0(5) . . ?
C03R C040 C01X 121.1(5) . . ?
C03R C040 C02B 115.8(5) . . ?
C03D C041 C04M 119.6(6) . . ?
C03W C041 C03D 117.0(5) . . ?
C03W C041 C04M 123.3(6) . . ?
H04D C042 H04E 107.9 . . ?
C04N C042 H04D 109.2 . . ?
C04N C042 H04E 109.2 . . ?
C04N C042 C04W 112.1(6) . . ?
C04W C042 H04D 109.2 . . ?
C04W C042 H04E 109.2 . . ?
N01J C043 H043 109.2 . . ?
N01J C043 C05F 109.0(6) . . ?
N01J C043 C067 111.1(6) . . ?
C05F C043 H043 109.2 . . ?
C067 C043 H043 109.2 . . ?
C067 C043 C05F 109.1(6) . . ?
N01G C044 H044 109.7 . . ?
N01G C044 C046 107.5(5) . . ?
N01G C044 C068 110.2(6) . . ?
C046 C044 H044 109.6 . . ?
C068 C044 H044 109.7 . . ?
C068 C044 C046 110.2(5) . . ?
N01A C046 C044 107.4(5) . . ?
N01A C046 H046 110.1 . . ?
N01A C046 C062 109.7(6) . . ?
C044 C046 H046 110.1 . . ?
C062 C046 C044 109.4(5) . . ?
C062 C046 H046 110.1 . . ?
C01M C047 H047 119.2 . . ?
C01M C047 C05K 121.7(6) . . ?
C05K C047 H047 119.2 . . ?
N013 C048 H048 109.3 . . ?
N013 C048 C05J 107.0(6) . . ?
N013 C048 C05Q 109.5(6) . . ?
C05J C048 H048 109.3 . . ?
C05Q C048 H048 109.3 . . ?
C05Q C048 C05J 112.5(6) . . ?
N01F C049 C02E 121.4(7) . . ?
N01F C049 H049 119.3 . . ?
C02E C049 H049 119.3 . . ?
C02V C04A P04 125.3(4) . . ?
C02V C04A C053 118.6(6) . . ?
C053 C04A P04 116.0(4) . . ?
N00Q C04B H04B 109.7 . . ?
N00Q C04B C055 108.4(6) . . ?
N00Q C04B C05Z 109.2(6) . . ?
C055 C04B H04B 109.7 . . ?
C05Z C04B H04B 109.7 . . ?
C05Z C04B C055 110.1(6) . . ?
N00R C04C H04F 109.5 . . ?
N00R C04C C04I 109.7(5) . . ?
N00R C04C C04N 108.7(5) . . ?
C04I C04C H04F 109.5 . . ?
C04I C04C C04N 109.9(5) . . ?
C04N C04C H04F 109.5 . . ?
N013 C04D H04P 119.5 . . ?
N013 C04D C04Y 120.9(6) . . ?
C04Y C04D H04P 119.6 . . ?
C02L C04E C02R 120.8(6) . . ?
C02L C04E H04V 119.6 . . ?
C02R C04E H04V 119.6 . . ?
F015 C04F C03G 118.5(6) . . ?
C03B C04F F015 117.4(6) . . ?
C03B C04F C03G 124.1(6) . . ?
F00F C04G C03U 118.8(6) . . ?
F00F C04G C05E 117.5(6) . . ?
C03U C04G C05E 123.7(6) . . ?
F00I C04H C04Y 117.4(6) . . ?
F00I C04H C05V 118.4(6) . . ?
C05V C04H C04Y 124.2(6) . . ?
C04C C04I H04G 109.3 . . ?
C04C C04I H04H 109.3 . . ?
H04G C04I H04H 108.0 . . ?
C050 C04I C04C 111.4(6) . . ?
C050 C04I H04G 109.3 . . ?
C050 C04I H04H 109.4 . . ?
N01A C04J C036 120.2(6) . . ?
N01A C04J H04J 119.9 . . ?
C036 C04J H04J 119.9 . . ?
C03C C04K H04W 119.5 . . ?
C05L C04K C03C 121.0(6) . . ?
C05L C04K H04W 119.5 . . ?
H04X C04L H04Y 108.0 . . ?
C05I C04L H04X 109.5 . . ?
C05I C04L H04Y 109.4 . . ?
C05S C04L H04X 109.5 . . ?
C05S C04L H04Y 109.4 . . ?
C05S C04L C05I 111.0(7) . . ?
N01T C04M C041 122.1(6) . . ?
N01T C04M H04Z 119.0 . . ?
C041 C04M H04Z 119.0 . . ?
N00S C04N C042 110.7(5) . . ?
N00S C04N C04C 106.8(5) . . ?
N00S C04N H04N 109.8 . . ?
C042 C04N C04C 110.0(5) . . ?
C042 C04N H04N 109.8 . . ?
C04C C04N H04N 109.8 . . ?
C028 C04O H04O 119.4 . . ?
C03F C04O C028 121.2(6) . . ?
C03F C04O H04O 119.4 . . ?
F00E C04P C036 119.0(6) . . ?
F00E C04P C04T 117.7(6) . . ?
C04T C04P C036 123.3(6) . . ?
C03J C04Q H04Q 119.0 . . ?
C04S C04Q C03J 121.9(6) . . ?
C04S C04Q H04Q 119.1 . . ?
N01G C04R H04R 118.0 . . ?
N01G C04R C05M 123.9(7) . . ?
C05M C04R H04R 118.1 . . ?
C02P C04S H04S 119.5 . . ?
C04Q C04S C02P 121.0(6) . . ?
C04Q C04S H04S 119.5 . . ?
C03X C04T H04T 120.7 . . ?
C04P C04T C03X 118.7(6) . . ?
C04P C04T H04T 120.6 . . ?
C03H C04U H04U 120.4 . . ?
C05B C04U C03H 119.2(6) . . ?
C05B C04U H04U 120.4 . . ?
H04I C04V H04K 108.0 . . ?
C05U C04V H04I 109.4 . . ?
C05U C04V H04K 109.5 . . ?
C06E C04V H04I 109.4 . . ?
C06E C04V H04K 109.5 . . ?
C06E C04V C05U 110.9(9) . . ?
C042 C04W H04L 109.6 . . ?
C042 C04W H04M 109.5 . . ?
H04L C04W H04M 108.1 . . ?
C050 C04W C042 110.5(6) . . ?
C050 C04W H04L 109.6 . . ?
C050 C04W H04M 109.5 . . ?
N01T C04X H04 109.1 . . ?
N01T C04X C057 107.5(5) . . ?
N01T C04X C065 112.0(6) . . ?
C057 C04X H04 109.1 . . ?
C065 C04X H04 109.1 . . ?
C065 C04X C057 110.0(7) . . ?
C04H C04Y C04D 120.9(6) . . ?
C04H C04Y C05L 115.6(6) . . ?
C05L C04Y C04D 123.2(6) . . ?
C03P C04Z H04A 109.7 . . ?
C03P C04Z H04C 109.7 . . ?
C03Y C04Z C03P 110.0(6) . . ?
C03Y C04Z H04A 109.7 . . ?
C03Y C04Z H04C 109.7 . . ?
H04A C04Z H04C 108.2 . . ?
C04I C050 C04W 112.2(6) . . ?
C04I C050 H05C 109.2 . . ?
C04I C050 H05D 109.2 . . ?
C04W C050 H05C 109.1 . . ?
C04W C050 H05D 109.2 . . ?
H05C C050 H05D 107.9 . . ?
C03H C051 H051 118.7 . . ?
C05O C051 C03H 122.6(6) . . ?
C05O C051 H051 118.7 . . ?
C04A C053 H053 119.6 . . ?
C04A C053 C054 120.8(6) . . ?
C054 C053 H053 119.6 . . ?
C02E C054 C053 121.2(6) . . ?
C02E C054 H054 119.4 . . ?
C053 C054 H054 119.4 . . ?
N014 C055 C04B 106.8(5) . . ?
N014 C055 H055 109.6 . . ?
N014 C055 C06B 109.6(5) . . ?
C04B C055 H055 109.6 . . ?
C06B C055 C04B 111.7(6) . . ?
C06B C055 H055 109.6 . . ?
C033 C056 H056 120.3 . . ?
C03R C056 C033 119.3(6) . . ?
C03R C056 H056 120.3 . . ?
N00N C057 C04X 107.2(6) . . ?
N00N C057 H057 109.8 . . ?
N00N C057 C06G 110.1(6) . . ?
C04X C057 H057 109.8 . . ?
C06G C057 C04X 110.2(7) . . ?
C06G C057 H057 109.7 . . ?
C05H C058 C03V 120.4(7) . . ?
C05H C058 C05R 116.2(6) . . ?
C05R C058 C03V 123.3(7) . . ?
C03U C059 H059 119.9 . . ?
C03Z C059 C03U 120.1(6) . . ?
C03Z C059 H059 119.9 . . ?
C02X C05A H05P 119.5 . . ?
C05P C05A C02X 120.9(6) . . ?
C05P C05A H05P 119.6 . . ?
F00U C05B C04U 117.4(6) . . ?
F00U C05B C05M 117.4(6) . . ?
C05M C05B C04U 125.2(7) . . ?
N00V C05C H05E 109.7 . . ?
N00V C05C C05X 108.1(6) . . ?
N00V C05C C061 110.0(6) . . ?
C05X C05C H05E 109.7 . . ?
C061 C05C H05E 109.8 . . ?
C061 C05C C05X 109.5(6) . . ?
C037 C05D H05Q 119.3 . . ?
C037 C05D C05R 121.4(7) . . ?
C05R C05D H05Q 119.3 . . ?
C021 C05E C04G 119.1(6) . . ?
C021 C05E H05F 120.4 . . ?
C04G C05E H05F 120.5 . . ?
N01F C05F C043 107.7(6) . . ?
N01F C05F H05R 109.5 . . ?
N01F C05F C05I 109.7(6) . . ?
C043 C05F H05R 109.5 . . ?
C05I C05F C043 110.9(6) . . ?
C05I C05F H05R 109.5 . . ?
N01B C05G H05G 109.4 . . ?
N01B C05G C05U 110.1(6) . . ?
N01B C05G C069 108.1(6) . . ?
C05U C05G H05G 109.3 . . ?
C069 C05G H05G 109.4 . . ?
C069 C05G C05U 110.5(7) . . ?
F02A C05H C030 116.8(7) . . ?
C058 C05H F02A 119.3(6) . . ?
C058 C05H C030 123.9(7) . . ?
C04L C05I C05F 111.1(7) . . ?
C04L C05I H05S 109.4 . . ?
C04L C05I H05T 109.4 . . ?
C05F C05I H05S 109.4 . . ?
C05F C05I H05T 109.4 . . ?
H05S C05I H05T 108.0 . . ?
N016 C05J C048 107.0(5) . . ?
N016 C05J H05U 109.7 . . ?
N016 C05J C05N 110.9(5) . . ?
C048 C05J H05U 109.7 . . ?
C05N C05J C048 110.0(6) . . ?
C05N C05J H05U 109.7 . . ?
C02F C05K H05K 120.0 . . ?
C047 C05K C02F 119.9(6) . . ?
C047 C05K H05K 120.0 . . ?
C04K C05L C04Y 122.0(6) . . ?
C04K C05L H05V 119.0 . . ?
C04Y C05L H05V 119.0 . . ?
C05B C05M C04R 121.1(7) . . ?
C05B C05M C05O 115.0(6) . . ?
C05O C05M C04R 123.9(7) . . ?
C05J C05N H05W 109.3 . . ?
C05J C05N H05Y 109.3 . . ?
C05J C05N C05T 111.7(6) . . ?
H05W C05N H05Y 107.9 . . ?
C05T C05N H05W 109.2 . . ?
C05T C05N H05Y 109.3 . . ?
C051 C05O C05M 120.9(7) . . ?
C051 C05O H05O 119.5 . . ?
C05M C05O H05O 119.5 . . ?
C02G C05P H05Z 119.6 . . ?
C05A C05P C02G 120.9(6) . . ?
C05A C05P H05Z 119.6 . . ?
C048 C05Q H05 109.6 . . ?
C048 C05Q H 109.5 . . ?
C048 C05Q C063 110.6(6) . . ?
H05 C05Q H 108.1 . . ?
C063 C05Q H05 109.6 . . ?
C063 C05Q H 109.5 . . ?
C058 C05R C05D 121.3(7) . . ?
C058 C05R H0AA 119.3 . . ?
C05D C05R H0AA 119.3 . . ?
C04L C05S H1AA 109.6 . . ?
C04L C05S HA 109.5 . . ?
C04L C05S C067 110.3(7) . . ?
H1AA C05S HA 108.1 . . ?
C067 C05S H1AA 109.6 . . ?
C067 C05S HA 109.6 . . ?
C05N C05T H2AA 109.6 . . ?
C05N C05T HB 109.6 . . ?
C05N C05T C063 110.2(7) . . ?
H2AA C05T HB 108.1 . . ?
C063 C05T H2AA 109.6 . . ?
C063 C05T HB 109.6 . . ?
C04V C05U C05G 111.4(7) . . ?
C04V C05U H05H 109.3 . . ?
C04V C05U H05I 109.4 . . ?
C05G C05U H05H 109.3 . . ?
C05G C05U H05I 109.4 . . ?
H05H C05U H05I 108.0 . . ?
C03C C05V H3AA 120.6 . . ?
C04H C05V C03C 118.8(6) . . ?
C04H C05V H3AA 120.6 . . ?
H05J C05W H05L 108.0 . . ?
C05Y C05W H05J 109.3 . . ?
C05Y C05W H05L 109.4 . . ?
C06A C05W H05J 109.3 . . ?
C06A C05W H05L 109.3 . . ?
C06A C05W C05Y 111.6(7) . . ?
N01P C05X C05C 108.0(5) . . ?
N01P C05X H05X 109.3 . . ?
N01P C05X C05Y 110.4(6) . . ?
C05C C05X H05X 109.3 . . ?
C05Y C05X C05C 110.6(6) . . ?
C05Y C05X H05X 109.3 . . ?
C05W C05Y C05X 110.9(7) . . ?
C05W C05Y H05M 109.5 . . ?
C05W C05Y H05N 109.5 . . ?
C05X C05Y H05M 109.4 . . ?
C05X C05Y H05N 109.4 . . ?
H05M C05Y H05N 108.0 . . ?
C04B C05Z H05A 109.7 . . ?
C04B C05Z H05B 109.6 . . ?
H05A C05Z H05B 108.1 . . ?
C060 C05Z C04B 110.2(7) . . ?
C060 C05Z H05A 109.7 . . ?
C060 C05Z H05B 109.5 . . ?
C05Z C060 H06A 109.3 . . ?
C05Z C060 H06B 109.4 . . ?
H06A C060 H06B 108.0 . . ?
C064 C060 C05Z 111.3(8) . . ?
C064 C060 H06A 109.3 . . ?
C064 C060 H06B 109.4 . . ?
C05C C061 H06O 109.3 . . ?
C05C C061 H06P 109.2 . . ?
H06O C061 H06P 107.9 . . ?
C06A C061 C05C 112.1(7) . . ?
C06A C061 H06O 109.2 . . ?
C06A C061 H06P 109.2 . . ?
C046 C062 H06C 109.1 . . ?
C046 C062 H06D 109.1 . . ?
C046 C062 C06F 112.3(6) . . ?
H06C C062 H06D 107.9 . . ?
C06F C062 H06C 109.1 . . ?
C06F C062 H06D 109.2 . . ?
C05Q C063 H06W 109.8 . . ?
C05Q C063 H06X 109.7 . . ?
C05T C063 C05Q 109.6(7) . . ?
C05T C063 H06W 109.8 . . ?
C05T C063 H06X 109.8 . . ?
H06W C063 H06X 108.2 . . ?
C060 C064 H06E 109.4 . . ?
C060 C064 H06F 109.4 . . ?
C060 C064 C06B 111.2(8) . . ?
H06E C064 H06F 108.0 . . ?
C06B C064 H06E 109.4 . . ?
C06B C064 H06F 109.4 . . ?
C04X C065 H06Y 109.3 . . ?
C04X C065 HC 109.4 . . ?
H06Y C065 HC 108.0 . . ?
C06D C065 C04X 111.5(8) . . ?
C06D C065 H06Y 109.4 . . ?
C06D C065 HC 109.3 . . ?
H06G C066 H06H 108.0 . . ?
C068 C066 H06G 109.5 . . ?
C068 C066 H06H 109.5 . . ?
C06F C066 H06G 109.5 . . ?
C06F C066 H06H 109.4 . . ?
C06F C066 C068 110.9(7) . . ?
C043 C067 H06Z 109.4 . . ?
C043 C067 HD 109.4 . . ?
C05S C067 C043 111.0(6) . . ?
C05S C067 H06Z 109.5 . . ?
C05S C067 HD 109.4 . . ?
H06Z C067 HD 108.0 . . ?
C044 C068 H06I 109.6 . . ?
C044 C068 H06J 109.6 . . ?
C066 C068 C044 110.4(7) . . ?
C066 C068 H06I 109.6 . . ?
C066 C068 H06J 109.6 . . ?
H06I C068 H06J 108.1 . . ?
N01L C069 C05G 108.7(6) . . ?
N01L C069 H069 108.8 . . ?
N01L C069 C06C 109.9(6) . . ?
C05G C069 H069 108.8 . . ?
C06C C069 C05G 111.6(7) . . ?
C06C C069 H069 108.8 . . ?
C05W C06A C061 111.0(8) . . ?
C05W C06A H06Q 109.5 . . ?
C05W C06A H06R 109.4 . . ?
C061 C06A H06Q 109.4 . . ?
C061 C06A H06R 109.4 . . ?
H06Q C06A H06R 108.0 . . ?
C055 C06B H06K 109.2 . . ?
C055 C06B H06L 109.2 . . ?
C064 C06B C055 112.2(6) . . ?
C064 C06B H06K 109.2 . . ?
C064 C06B H06L 109.2 . . ?
H06K C06B H06L 107.9 . . ?
C069 C06C H06S 109.4 . . ?
C069 C06C H06T 109.5 . . ?
H06S C06C H06T 108.0 . . ?
C06E C06C C069 110.9(7) . . ?
C06E C06C H06S 109.4 . . ?
C06E C06C H06T 109.5 . . ?
C065 C06D H06 108.6 . . ?
C065 C06D HE 108.7 . . ?
H06 C06D HE 107.6 . . ?
C06J C06D C065 114.4(9) . . ?
C06J C06D H06 108.6 . . ?
C06J C06D HE 108.7 . . ?
C04V C06E C06C 111.2(9) . . ?
C04V C06E H06U 109.4 . . ?
C04V C06E H06V 109.4 . . ?
C06C C06E H06U 109.4 . . ?
C06C C06E H06V 109.4 . . ?
H06U C06E H06V 108.0 . . ?
C062 C06F H06M 109.7 . . ?
C062 C06F H06N 109.7 . . ?
C066 C06F C062 109.7(7) . . ?
C066 C06F H06M 109.7 . . ?
C066 C06F H06N 109.7 . . ?
H06M C06F H06N 108.2 . . ?
C057 C06G H4AA 109.6 . . ?
C057 C06G HF 109.6 . . ?
H4AA C06G HF 108.1 . . ?
C06J C06G C057 110.3(7) . . ?
C06J C06G H4AA 109.6 . . ?
C06J C06G HF 109.6 . . ?
Cl0A C06H H6AA 109.1 . . ?
Cl00 C06H Cl0A 106.8(7) . . ?
Cl00 C06H Cl2 113.8(8) . . ?
Cl00 C06H H6AA 109.1 . . ?
Cl2 C06H Cl0A 108.8(8) . . ?
Cl2 C06H H6AA 109.1 . . ?
C06D C06J C06G 113.0(9) . . ?
C06D C06J H5AA 109.0 . . ?
C06D C06J HG 109.1 . . ?
C06G C06J H5AA 109.0 . . ?
C06G C06J HG 109.0 . . ?
H5AA C06J HG 107.8 . . ?
Cl3A C06K H7AA 106.7 . . ?
Cl01 C06K Cl3A 111.1(9) . . ?
Cl01 C06K Cl3 115.5(11) . . ?
Cl01 C06K H7AA 106.7 . . ?
Cl3 C06K Cl3A 109.7(10) . . ?
Cl3 C06K H7AA 106.7 . . ?
Cl02 C13 Cl03 111.9(12) . . ?
Cl02 C13 Cl06 113.9(14) . . ?
Cl02 C13 H13 107.8 . . ?
Cl03 C13 H13 107.9 . . ?
Cl06 C13 Cl03 107.3(13) . . ?
Cl06 C13 H13 107.9 . . ?
C8 O4 C6 95(4) . . ?
H5A C5 H5B 109.0 . . ?
H5A C5 H5C 109.1 . . ?
H5B C5 H5C 109.0 . . ?
C8 C5 H5A 109.8 . . ?
C8 C5 H5B 109.5 . . ?
C8 C5 H5C 110.4 . . ?
O4 C6 H6A 114.6 . . ?
O4 C6 H6B 116.1 . . ?
H6A C6 H6B 112.2 . . ?
C0AA C6 O4 80(4) . . ?
C0AA C6 H6A 113.9 . . ?
C0AA C6 H6B 116.5 . . ?
O4 C8 C5 95(3) . . ?
O4 C8 H8 132.8 . . ?
C5 C8 H8 132.4 . . ?
C6 C0AA H0AB 109.0 . . ?
C6 C0AA H0AC 111.2 . . ?
C6 C0AA H0AD 109.2 . . ?
H0AB C0AA H0AC 108.9 . . ?
H0AB C0AA H0AD 109.2 . . ?
H0AC C0AA H0AD 109.3 . . ?
O1AA C3 C9 62(8) . . ?
O1AA C3 C20 70(7) . . ?
C9 C3 C20 130(4) . . ?
C3 O1AA C20 80(8) . . ?
Cl1 C7 Cl1A 105.6(19) . . ?
Cl2A C7 Cl1 149(4) . . ?
Cl2A C7 Cl1A 103.5(19) . . ?
C3 C9 H9A 108.3 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 112.0 . . ?
H9A C9 H9B 109.2 . . ?
H9A C9 H9C 108.5 . . ?
H9B C9 H9C 109.3 . . ?
H11A C11 H11B 109.3 . . ?
H11A C11 H11C 109.2 . . ?
H11B C11 H11C 109.3 . . ?
C20 C11 H11A 110.9 . . ?
C20 C11 H11B 109.3 . . ?
C20 C11 H11C 108.7 . . ?
O1AA C20 C3 30(3) . . ?
C11 C20 C3 150(8) . . ?
C11 C20 O1AA 134(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
