# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
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data_5
_database_code_depnum_ccdc_archive 'CCDC 2215136'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H90 N4 O2 P2, C3 H7'
_chemical_formula_sum            'C72 H97 N4 O2 P2'
_chemical_formula_weight         1112.47
_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'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.33630(10)
_cell_length_b                   22.0219(2)
_cell_length_c                   24.3308(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0520(10)
_cell_angle_gamma                90
_cell_volume                     6573.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18385
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7240
_cell_measurement_theta_min      2.7090
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.076
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -18.00   0.50    1.80    --    0.00 -38.00 150.00   58
  2  ω    -89.00  17.00   0.50    1.80    --    0.00 -19.00-150.00  212
  3  ω     -5.00  20.00   0.50    1.80    --    0.00 -57.00-180.00   50
  4  ω    -23.00  25.00   0.50    1.80    --    0.00  77.00-120.00   96
  5  ω      6.00 127.00   0.50    7.19    --   95.20 -82.00-120.00  242
  6  ω     72.00 131.00   0.50    7.19    --   95.20  61.00  30.00  118
  7  ω      6.00 117.00   0.50    7.19    --   95.20 -61.00-120.00  222
  8  ω    120.00 177.00   0.50    7.19    --   95.20  45.00  90.00  114
  9  ω     79.00 184.00   0.50    7.19    --   95.20  30.00 120.00  210
 10  ω     85.00 110.00   0.50    7.19    --   95.20  45.00  90.00   50
 11  ω     74.00 114.00   0.50    7.19    --   95.20 -45.00 -60.00   80
 12  ω     73.00 126.00   0.50    7.19    --   95.20  61.00   0.00  106
 13  ω     36.00  66.00   0.50    7.19    --   95.20 -30.00-150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0034333000
_diffrn_orient_matrix_UB_12      -0.0297858000
_diffrn_orient_matrix_UB_13      0.0570446000
_diffrn_orient_matrix_UB_21      0.0325129000
_diffrn_orient_matrix_UB_22      0.0609562000
_diffrn_orient_matrix_UB_23      0.0282689000
_diffrn_orient_matrix_UB_31      -0.1212171000
_diffrn_orient_matrix_UB_32      0.0171242000
_diffrn_orient_matrix_UB_33      -0.0009699000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11163
_reflns_number_total             12964
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         12964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.041
_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)+(0.0990P)²+2.4106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1688
_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:
 C42(H42), C53(H53), C56(H56), C65(H65), C68(H68), C39(H39), C30(H30), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C18(H18A,H18B), C19(H19A,H19B), C72(H72A,
 H72B), C71(H71A,H71B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C48(H48), C49(H49), C50(H50), C9(H9), C11(H11), C36(H36),
 C34(H34), C10(H10), C60(H60), C35(H35), C62(H62), C22(H22), C24(H24), C61(H61),
  C23(H23)
2.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C57(H57A,H57B,H57C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C52(H52A,H52B,H52C), C41(H41A,H41B,H41C), C67(H67A,H67B,H67C), C31(H31A,
 H31B,H31C), C16(H16A,H16B,H16C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C15(H15A,H15B,H15C), C64(H64A,H64B,H64C), C38(H38A,H38B,H38C), C69(H69A,H69B,
 H69C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C40(H40A,H40B,H40C), C66(H66A,
 H66B,H66C), C70(H70A,H70B,H70C)
;
_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
P2 P 0.48763(3) 0.21950(2) 0.28231(2) 0.02400(12) Uani 1 1 d . . . . .
P1 P 0.32691(3) 0.23649(2) 0.31719(2) 0.02364(12) Uani 1 1 d . . . . .
O2 O 0.38266(11) 0.43477(5) 0.28529(5) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.46110(11) 0.41650(6) 0.20700(6) 0.0327(3) Uani 1 1 d . . . . .
N4 N 0.57389(12) 0.24058(7) 0.17046(6) 0.0270(3) Uani 1 1 d . . . . .
N3 N 0.43902(11) 0.30147(6) 0.13625(6) 0.0234(3) Uani 1 1 d . . . . .
N2 N 0.61112(12) 0.21279(7) 0.42349(6) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.44816(12) 0.23222(7) 0.45089(6) 0.0265(3) Uani 1 1 d . . . . .
C6 C 0.31501(13) 0.31401(7) 0.28891(7) 0.0225(3) Uani 1 1 d . . . . .
C5 C 0.39447(13) 0.33299(7) 0.25714(7) 0.0213(3) Uani 1 1 d . . . . .
C13 C 0.41539(14) 0.39867(8) 0.24541(7) 0.0252(3) Uani 1 1 d . . . . .
C2 C 0.50499(14) 0.22928(8) 0.40444(7) 0.0241(3) Uani 1 1 d . . . . .
C3 C 0.47159(13) 0.28819(7) 0.23926(7) 0.0219(3) Uani 1 1 d . . . . .
C46 C 0.33321(14) 0.32916(8) 0.12697(7) 0.0230(3) Uani 1 1 d . . . . .
C58 C 0.68314(15) 0.23735(9) 0.19670(8) 0.0310(4) Uani 1 1 d . . . . .
C7 C 0.21574(13) 0.34883(8) 0.29815(7) 0.0244(3) Uani 1 1 d . . . . .
C4 C 0.49352(13) 0.28001(7) 0.18520(7) 0.0228(3) Uani 1 1 d . . . . .
C51 C 0.32505(15) 0.38617(8) 0.10055(7) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.46427(14) 0.24086(8) 0.35110(8) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.16661(15) 0.34150(9) 0.34686(8) 0.0319(4) Uani 1 1 d . . . . .
H8 H 0.1981 0.3146 0.3746 0.038 Uiso 1 1 calc R U . . .
C47 C 0.24002(14) 0.29750(8) 0.13981(7) 0.0264(4) Uani 1 1 d . . . . .
C12 C 0.16428(14) 0.38676(8) 0.25749(8) 0.0291(4) Uani 1 1 d . . . . .
H12 H 0.1944 0.3912 0.2233 0.035 Uiso 1 1 calc R U . . .
C44 C 0.49190(16) 0.28077(9) 0.08812(8) 0.0303(4) Uani 1 1 d . . . . .
H44A H 0.5399 0.3126 0.0752 0.036 Uiso 1 1 calc R U . . .
H44B H 0.4374 0.2688 0.0572 0.036 Uiso 1 1 calc R U . . .
C20 C 0.68227(14) 0.17553(9) 0.39471(8) 0.0292(4) Uani 1 1 d . . . . .
C48 C 0.13916(15) 0.32655(9) 0.12958(8) 0.0335(4) Uani 1 1 d . . . . .
H48 H 0.0752 0.3065 0.1387 0.040 Uiso 1 1 calc R U . . .
C42 C 0.25769(16) 0.15619(9) 0.43337(9) 0.0354(4) Uani 1 1 d . . . . .
H42 H 0.3223 0.1525 0.4120 0.043 Uiso 1 1 calc R U . . .
C59 C 0.72703(17) 0.17880(11) 0.20658(9) 0.0404(5) Uani 1 1 d . . . . .
C33 C 0.25231(15) 0.22169(9) 0.45250(8) 0.0314(4) Uani 1 1 d . . . . .
C32 C 0.34480(14) 0.25943(8) 0.45685(7) 0.0274(4) Uani 1 1 d . . . . .
C49 C 0.13074(16) 0.38394(10) 0.10640(8) 0.0369(4) Uani 1 1 d . . . . .
H49 H 0.0618 0.4034 0.1007 0.044 Uiso 1 1 calc R U . . .
C63 C 0.74712(16) 0.29004(11) 0.20623(9) 0.0386(5) Uani 1 1 d . . . . .
C50 C 0.22244(17) 0.41291(9) 0.09148(8) 0.0353(4) Uani 1 1 d . . . . .
H50 H 0.2154 0.4519 0.0747 0.042 Uiso 1 1 calc R U . . .
C53 C 0.42286(17) 0.41647(8) 0.07860(8) 0.0336(4) Uani 1 1 d . . . . .
H53 H 0.4903 0.3965 0.0965 0.040 Uiso 1 1 calc R U . . .
C37 C 0.34121(17) 0.31999(9) 0.47447(8) 0.0340(4) Uani 1 1 d . . . . .
C21 C 0.66077(18) 0.11307(9) 0.38870(8) 0.0365(4) Uani 1 1 d . . . . .
C9 C 0.07206(17) 0.37304(11) 0.35519(9) 0.0406(5) Uani 1 1 d . . . . .
H9 H 0.0402 0.3679 0.3888 0.049 Uiso 1 1 calc R U . . .
C56 C 0.24688(15) 0.23248(8) 0.16085(8) 0.0305(4) Uani 1 1 d . . . . .
H56 H 0.3148 0.2286 0.1869 0.037 Uiso 1 1 calc R U . . .
C45 C 0.55702(17) 0.22672(9) 0.11118(8) 0.0337(4) Uani 1 1 d . . . . .
H45A H 0.5157 0.1885 0.1042 0.040 Uiso 1 1 calc R U . . .
H45B H 0.6273 0.2235 0.0951 0.040 Uiso 1 1 calc R U . . .
C11 C 0.06974(16) 0.41824(9) 0.26601(9) 0.0373(4) Uani 1 1 d . . . . .
H11 H 0.0365 0.4442 0.2380 0.045 Uiso 1 1 calc R U . . .
C36 C 0.24104(18) 0.34209(11) 0.48815(9) 0.0419(5) Uani 1 1 d . . . . .
H36 H 0.2358 0.3830 0.5000 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3835(2) 0.50159(9) 0.28038(10) 0.0436(5) Uani 1 1 d . . . . .
C18 C 0.51670(17) 0.21888(12) 0.50165(9) 0.0423(5) Uani 1 1 d . . . . .
H18A H 0.4862 0.1848 0.5217 0.051 Uiso 1 1 calc R U . . .
H18B H 0.5237 0.2549 0.5261 0.051 Uiso 1 1 calc R U . . .
C25 C 0.78049(16) 0.20114(11) 0.38179(9) 0.0399(5) Uani 1 1 d . . . . .
C34 C 0.15463(17) 0.24641(11) 0.46677(9) 0.0398(5) Uani 1 1 d . . . . .
H34 H 0.0907 0.2221 0.4641 0.048 Uiso 1 1 calc R U . . .
C19 C 0.62304(17) 0.20225(12) 0.48356(9) 0.0434(5) Uani 1 1 d . . . . .
H19A H 0.6818 0.2279 0.5021 0.052 Uiso 1 1 calc R U . . .
H19B H 0.6402 0.1591 0.4920 0.052 Uiso 1 1 calc R U . . .
C43 C 0.15742(18) 0.13725(11) 0.39506(10) 0.0454(5) Uani 1 1 d . . . . .
H43A H 0.0948 0.1332 0.4165 0.068 Uiso 1 1 calc R U . . .
H43B H 0.1715 0.0983 0.3777 0.068 Uiso 1 1 calc R U . . .
H43C H 0.1416 0.1682 0.3664 0.068 Uiso 1 1 calc R U . . .
C65 C 0.70928(17) 0.35259(11) 0.18605(10) 0.0435(5) Uani 1 1 d . . . . .
H65 H 0.6290 0.3501 0.1749 0.052 Uiso 1 1 calc R U . . .
C10 C 0.02400(16) 0.41179(10) 0.31520(10) 0.0409(5) Uani 1 1 d . . . . .
H10 H -0.0398 0.4338 0.3214 0.049 Uiso 1 1 calc R U . . .
C57 C 0.25655(19) 0.18882(9) 0.11240(10) 0.0416(5) Uani 1 1 d . . . . .
H57A H 0.1876 0.1882 0.0884 0.062 Uiso 1 1 calc R U . . .
H57B H 0.2730 0.1479 0.1267 0.062 Uiso 1 1 calc R U . . .
H57C H 0.3152 0.2025 0.0912 0.062 Uiso 1 1 calc R U . . .
C60 C 0.83519(19) 0.17468(14) 0.23000(10) 0.0529(7) Uani 1 1 d . . . . .
H60 H 0.8668 0.1358 0.2372 0.063 Uiso 1 1 calc R U . . .
C68 C 0.6627(2) 0.12211(10) 0.18951(9) 0.0463(5) Uani 1 1 d . . . . .
H68 H 0.5851 0.1344 0.1793 0.056 Uiso 1 1 calc R U . . .
C35 C 0.14985(18) 0.30539(11) 0.48462(9) 0.0438(5) Uani 1 1 d . . . . .
H35 H 0.0830 0.3211 0.4947 0.053 Uiso 1 1 calc R U . . .
C39 C 0.4400(2) 0.36100(10) 0.47749(10) 0.0450(5) Uani 1 1 d . . . . .
H39 H 0.5047 0.3353 0.4718 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4183(2) 0.40586(10) 0.01586(9) 0.0424(5) Uani 1 1 d . . . . .
H54A H 0.4113 0.3623 0.0081 0.064 Uiso 1 1 calc R U . . .
H54B H 0.4854 0.4212 0.0025 0.064 Uiso 1 1 calc R U . . .
H54C H 0.3554 0.4274 -0.0029 0.064 Uiso 1 1 calc R U . . .
C30 C 0.5540(2) 0.08465(10) 0.40166(9) 0.0419(5) Uani 1 1 d . . . . .
H30 H 0.5108 0.1170 0.4182 0.050 Uiso 1 1 calc R U . . .
C55 C 0.15082(18) 0.21362(10) 0.19177(9) 0.0411(5) Uani 1 1 d . . . . .
H55A H 0.1380 0.2448 0.2191 0.062 Uiso 1 1 calc R U . . .
H55B H 0.1673 0.1748 0.2106 0.062 Uiso 1 1 calc R U . . .
H55C H 0.0855 0.2092 0.1655 0.062 Uiso 1 1 calc R U . . .
C62 C 0.85403(18) 0.28277(13) 0.23059(10) 0.0511(6) Uani 1 1 d . . . . .
H62 H 0.8981 0.3176 0.2388 0.061 Uiso 1 1 calc R U . . .
C52 C 0.4323(2) 0.48446(10) 0.08997(10) 0.0488(6) Uani 1 1 d . . . . .
H52A H 0.3686 0.5053 0.0712 0.073 Uiso 1 1 calc R U . . .
H52B H 0.4987 0.5001 0.0761 0.073 Uiso 1 1 calc R U . . .
H52C H 0.4357 0.4917 0.1299 0.073 Uiso 1 1 calc R U . . .
C22 C 0.7435(2) 0.07647(12) 0.37138(10) 0.0521(6) Uani 1 1 d . . . . .
H22 H 0.7314 0.0340 0.3671 0.063 Uiso 1 1 calc R U . . .
C27 C 0.80983(18) 0.26800(12) 0.38621(10) 0.0486(6) Uani 1 1 d . . . . .
H27 H 0.8756 0.2729 0.3658 0.058 Uiso 1 1 calc R U . . .
C24 C 0.85982(18) 0.16141(15) 0.36491(10) 0.0550(7) Uani 1 1 d . . . . .
H24 H 0.9277 0.1773 0.3564 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2756(2) 0.11257(11) 0.48277(11) 0.0532(6) Uani 1 1 d . . . . .
H41A H 0.3397 0.1255 0.5072 0.080 Uiso 1 1 calc R U . . .
H41B H 0.2872 0.0713 0.4694 0.080 Uiso 1 1 calc R U . . .
H41C H 0.2113 0.1131 0.5032 0.080 Uiso 1 1 calc R U . . .
C61 C 0.89684(18) 0.22587(15) 0.24290(11) 0.0570(7) Uani 1 1 d . . . . .
H61 H 0.9691 0.2220 0.2603 0.068 Uiso 1 1 calc R U . . .
C23 C 0.8413(2) 0.10033(15) 0.36045(11) 0.0611(8) Uani 1 1 d . . . . .
H23 H 0.8967 0.0743 0.3497 0.073 Uiso 1 1 calc R U . . .
C67 C 0.6645(3) 0.07502(12) 0.23581(11) 0.0567(7) Uani 1 1 d . . . . .
H67A H 0.7392 0.0604 0.2451 0.085 Uiso 1 1 calc R U . . .
H67B H 0.6172 0.0408 0.2235 0.085 Uiso 1 1 calc R U . . .
H67C H 0.6383 0.0937 0.2685 0.085 Uiso 1 1 calc R U . . .
C31 C 0.4859(2) 0.06111(12) 0.35040(11) 0.0570(6) Uani 1 1 d . . . . .
H31A H 0.4712 0.0944 0.3239 0.085 Uiso 1 1 calc R U . . .
H31B H 0.4168 0.0450 0.3608 0.085 Uiso 1 1 calc R U . . .
H31C H 0.5257 0.0288 0.3335 0.085 Uiso 1 1 calc R U . . .
C16 C 0.3070(3) 0.52158(11) 0.23047(12) 0.0579(7) Uani 1 1 d . . . . .
H16A H 0.3300 0.5030 0.1970 0.087 Uiso 1 1 calc R U . . .
H16B H 0.3093 0.5659 0.2271 0.087 Uiso 1 1 calc R U . . .
H16C H 0.2325 0.5087 0.2352 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8453(2) 0.28781(15) 0.44508(12) 0.0665(8) Uani 1 1 d . . . . .
H26A H 0.7821 0.2879 0.4664 0.100 Uiso 1 1 calc R U . . .
H26B H 0.8762 0.3288 0.4449 0.100 Uiso 1 1 calc R U . . .
H26C H 0.9004 0.2596 0.4620 0.100 Uiso 1 1 calc R U . . .
C28 C 0.7254(2) 0.31077(12) 0.35851(12) 0.0558(6) Uani 1 1 d . . . . .
H28A H 0.6988 0.2950 0.3219 0.084 Uiso 1 1 calc R U . . .
H28B H 0.7582 0.3509 0.3546 0.084 Uiso 1 1 calc R U . . .
H28C H 0.6644 0.3143 0.3811 0.084 Uiso 1 1 calc R U . . .
C15 C 0.3373(3) 0.52137(10) 0.33295(12) 0.0636(8) Uani 1 1 d . . . . .
H15A H 0.2669 0.5014 0.3353 0.095 Uiso 1 1 calc R U . . .
H15B H 0.3273 0.5655 0.3325 0.095 Uiso 1 1 calc R U . . .
H15C H 0.3880 0.5099 0.3650 0.095 Uiso 1 1 calc R U . . .
C64 C 0.7279(2) 0.40251(13) 0.22907(13) 0.0621(7) Uani 1 1 d . . . . .
H64A H 0.6871 0.3932 0.2605 0.093 Uiso 1 1 calc R U . . .
H64B H 0.7029 0.4414 0.2127 0.093 Uiso 1 1 calc R U . . .
H64C H 0.8059 0.4051 0.2418 0.093 Uiso 1 1 calc R U . . .
C38 C 0.4623(3) 0.39199(15) 0.53372(13) 0.0712(8) Uani 1 1 d . . . . .
H38A H 0.4040 0.4212 0.5384 0.107 Uiso 1 1 calc R U . . .
H38B H 0.5323 0.4133 0.5357 0.107 Uiso 1 1 calc R U . . .
H38C H 0.4648 0.3614 0.5630 0.107 Uiso 1 1 calc R U . . .
C69 C 0.7048(3) 0.09320(14) 0.13821(11) 0.0721(9) Uani 1 1 d . . . . .
H69A H 0.7009 0.1230 0.1082 0.108 Uiso 1 1 calc R U . . .
H69B H 0.6597 0.0579 0.1265 0.108 Uiso 1 1 calc R U . . .
H69C H 0.7806 0.0803 0.1473 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4978(3) 0.52441(13) 0.27869(16) 0.0760(10) Uani 1 1 d . . . . .
H17A H 0.5459 0.5053 0.3084 0.114 Uiso 1 1 calc R U . . .
H17B H 0.4992 0.5686 0.2836 0.114 Uiso 1 1 calc R U . . .
H17C H 0.5229 0.5142 0.2429 0.114 Uiso 1 1 calc R U . . .
C29 C 0.5724(3) 0.03334(12) 0.44421(12) 0.0634(7) Uani 1 1 d . . . . .
H29A H 0.6138 0.0005 0.4289 0.095 Uiso 1 1 calc R U . . .
H29B H 0.5018 0.0177 0.4529 0.095 Uiso 1 1 calc R U . . .
H29C H 0.6134 0.0490 0.4779 0.095 Uiso 1 1 calc R U . . .
C40 C 0.4264(3) 0.40787(15) 0.43086(15) 0.0758(9) Uani 1 1 d . . . . .
H40A H 0.4165 0.3869 0.3951 0.114 Uiso 1 1 calc R U . . .
H40B H 0.4915 0.4336 0.4325 0.114 Uiso 1 1 calc R U . . .
H40C H 0.3624 0.4332 0.4350 0.114 Uiso 1 1 calc R U . . .
C66 C 0.7642(3) 0.36848(16) 0.13419(14) 0.0756(9) Uani 1 1 d . . . . .
H66A H 0.8427 0.3736 0.1442 0.113 Uiso 1 1 calc R U . . .
H66B H 0.7333 0.4064 0.1182 0.113 Uiso 1 1 calc R U . . .
H66C H 0.7516 0.3357 0.1071 0.113 Uiso 1 1 calc R U . . .
C72 C 0.5540(5) -0.0062(4) 0.0048(4) 0.173(3) Uiso 1 1 d . . . . .
H72A H 0.5633 -0.0269 0.0411 0.207 Uiso 1 1 calc R U . . .
H72B H 0.5901 0.0338 0.0106 0.207 Uiso 1 1 calc R U . . .
C70 C 0.7335(6) -0.0523(4) -0.0037(3) 0.176(3) Uiso 1 1 d . . . . .
H70A H 0.7838 -0.0224 -0.0167 0.265 Uiso 1 1 calc R U . . .
H70B H 0.7556 -0.0932 -0.0140 0.265 Uiso 1 1 calc R U . . .
H70C H 0.7352 -0.0496 0.0366 0.265 Uiso 1 1 calc R U . . .
C71 C 0.6205(9) -0.0398(5) -0.0298(4) 0.229(4) Uiso 1 1 d . . . . .
H71A H 0.6251 -0.0168 -0.0644 0.275 Uiso 1 1 calc R U . . .
H71B H 0.5842 -0.0790 -0.0397 0.275 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
P2 P1 2.2685(6) . ?
P2 C3 1.8388(17) . ?
P2 C1 1.7909(18) . ?
P1 C6 1.8407(17) . ?
P1 C1 1.8073(19) . ?
O2 C13 1.349(2) . ?
O2 C14 1.477(2) . ?
O1 C13 1.207(2) . ?
N4 C58 1.431(2) . ?
N4 C4 1.393(2) . ?
N4 C45 1.467(2) . ?
N3 C46 1.437(2) . ?
N3 C4 1.387(2) . ?
N3 C44 1.472(2) . ?
N2 C2 1.390(2) . ?
N2 C20 1.437(2) . ?
N2 C19 1.472(3) . ?
N1 C2 1.393(2) . ?
N1 C32 1.430(2) . ?
N1 C18 1.451(2) . ?
C6 C5 1.376(2) . ?
C6 C7 1.482(2) . ?
C5 C13 1.502(2) . ?
C5 C3 1.468(2) . ?
C2 C1 1.365(3) . ?
C3 C4 1.382(2) . ?
C46 C51 1.409(2) . ?
C46 C47 1.408(2) . ?
C58 C59 1.409(3) . ?
C58 C63 1.409(3) . ?
C7 C8 1.396(2) . ?
C7 C12 1.395(3) . ?
C51 C50 1.392(3) . ?
C51 C53 1.524(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C47 C48 1.398(3) . ?
C47 C56 1.520(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.511(3) . ?
C20 C21 1.406(3) . ?
C20 C25 1.402(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C42 H42 1.0000 . ?
C42 C33 1.519(3) . ?
C42 C43 1.526(3) . ?
C42 C41 1.536(3) . ?
C59 C60 1.397(3) . ?
C59 C68 1.514(4) . ?
C33 C32 1.407(3) . ?
C33 C34 1.399(3) . ?
C32 C37 1.403(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(3) . ?
C63 C65 1.519(3) . ?
C63 C62 1.397(3) . ?
C50 H50 0.9500 . ?
C53 H53 1.0000 . ?
C53 C54 1.539(3) . ?
C53 C52 1.525(3) . ?
C37 C36 1.400(3) . ?
C37 C39 1.512(3) . ?
C21 C30 1.521(3) . ?
C21 C22 1.400(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.536(3) . ?
C56 C55 1.527(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C10 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(3) . ?
C14 C16 1.522(4) . ?
C14 C15 1.518(3) . ?
C14 C17 1.501(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.473(3) . ?
C25 C27 1.517(4) . ?
C25 C24 1.406(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.373(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C64 1.519(4) . ?
C65 C66 1.534(3) . ?
C10 H10 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.377(4) . ?
C68 H68 1.0000 . ?
C68 C67 1.530(3) . ?
C68 C69 1.539(3) . ?
C35 H35 0.9500 . ?
C39 H39 1.0000 . ?
C39 C38 1.528(3) . ?
C39 C40 1.530(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.520(3) . ?
C30 C29 1.533(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.380(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.367(4) . ?
C27 H27 1.0000 . ?
C27 C26 1.517(4) . ?
C27 C28 1.510(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.367(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C61 H61 0.9500 . ?
C23 H23 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C72 C72 1.357(13) 3_655 ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C71 1.441(11) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.495(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P2 P1 91.81(5) . . ?
C1 P2 P1 51.24(6) . . ?
C1 P2 C3 107.34(8) . . ?
C6 P1 P2 92.95(5) . . ?
C1 P1 P2 50.60(6) . . ?
C1 P1 C6 98.93(8) . . ?
C13 O2 C14 121.59(14) . . ?
C58 N4 C45 117.23(14) . . ?
C4 N4 C58 125.35(15) . . ?
C4 N4 C45 110.59(14) . . ?
C46 N3 C44 118.55(14) . . ?
C4 N3 C46 129.02(14) . . ?
C4 N3 C44 111.23(14) . . ?
C2 N2 C20 126.07(15) . . ?
C2 N2 C19 111.37(14) . . ?
C20 N2 C19 113.07(15) . . ?
C2 N1 C32 129.22(15) . . ?
C2 N1 C18 112.53(15) . . ?
C32 N1 C18 116.37(15) . . ?
C5 C6 P1 117.28(12) . . ?
C5 C6 C7 125.25(15) . . ?
C7 C6 P1 117.24(12) . . ?
C6 C5 C13 123.11(14) . . ?
C6 C5 C3 119.00(14) . . ?
C3 C5 C13 117.46(14) . . ?
O2 C13 C5 111.12(14) . . ?
O1 C13 O2 124.42(16) . . ?
O1 C13 C5 124.34(16) . . ?
N2 C2 N1 106.16(15) . . ?
C1 C2 N2 127.23(16) . . ?
C1 C2 N1 126.60(16) . . ?
C5 C3 P2 114.73(12) . . ?
C4 C3 P2 114.50(12) . . ?
C4 C3 C5 124.58(15) . . ?
C51 C46 N3 118.03(15) . . ?
C47 C46 N3 120.30(15) . . ?
C47 C46 C51 121.45(16) . . ?
C59 C58 N4 116.64(19) . . ?
C63 C58 N4 121.16(17) . . ?
C63 C58 C59 121.81(19) . . ?
C8 C7 C6 120.57(16) . . ?
C12 C7 C6 121.58(16) . . ?
C12 C7 C8 117.72(16) . . ?
N3 C4 N4 106.56(14) . . ?
C3 C4 N4 122.84(16) . . ?
C3 C4 N3 130.28(15) . . ?
C46 C51 C53 121.93(16) . . ?
C50 C51 C46 117.98(17) . . ?
C50 C51 C53 119.96(17) . . ?
P2 C1 P1 78.16(8) . . ?
C2 C1 P2 139.45(14) . . ?
C2 C1 P1 131.09(13) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.79(18) . . ?
C9 C8 H8 119.6 . . ?
C46 C47 C56 121.58(15) . . ?
C48 C47 C46 117.79(17) . . ?
C48 C47 C56 120.53(16) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.24(18) . . ?
C11 C12 H12 119.4 . . ?
N3 C44 H44A 111.3 . . ?
N3 C44 H44B 111.3 . . ?
N3 C44 C45 102.21(14) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C21 C20 N2 119.44(17) . . ?
C25 C20 N2 117.80(18) . . ?
C25 C20 C21 121.91(18) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.19(18) . . ?
C49 C48 H48 119.4 . . ?
C33 C42 H42 107.4 . . ?
C33 C42 C43 112.82(18) . . ?
C33 C42 C41 111.18(18) . . ?
C43 C42 H42 107.4 . . ?
C43 C42 C41 110.33(18) . . ?
C41 C42 H42 107.4 . . ?
C58 C59 C68 121.79(19) . . ?
C60 C59 C58 117.5(2) . . ?
C60 C59 C68 120.6(2) . . ?
C32 C33 C42 121.52(16) . . ?
C34 C33 C42 120.80(18) . . ?
C34 C33 C32 117.67(19) . . ?
C33 C32 N1 118.01(16) . . ?
C37 C32 N1 119.12(17) . . ?
C37 C32 C33 122.22(17) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.08(17) . . ?
C50 C49 H49 120.0 . . ?
C58 C63 C65 123.09(18) . . ?
C62 C63 C58 117.6(2) . . ?
C62 C63 C65 119.0(2) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.29(18) . . ?
C49 C50 H50 119.4 . . ?
C51 C53 H53 107.9 . . ?
C51 C53 C54 109.50(17) . . ?
C51 C53 C52 114.49(18) . . ?
C54 C53 H53 107.9 . . ?
C52 C53 H53 107.9 . . ?
C52 C53 C54 108.84(17) . . ?
C32 C37 C39 122.08(18) . . ?
C36 C37 C32 117.39(19) . . ?
C36 C37 C39 120.51(19) . . ?
C20 C21 C30 122.63(18) . . ?
C22 C21 C20 117.3(2) . . ?
C22 C21 C30 120.0(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.71(19) . . ?
C10 C9 H9 119.6 . . ?
C47 C56 H56 107.8 . . ?
C47 C56 C57 109.71(16) . . ?
C47 C56 C55 113.81(16) . . ?
C57 C56 H56 107.8 . . ?
C55 C56 H56 107.8 . . ?
C55 C56 C57 109.58(16) . . ?
N4 C45 C44 102.47(14) . . ?
N4 C45 H45A 111.3 . . ?
N4 C45 H45B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.18(19) . . ?
C10 C11 H11 119.9 . . ?
C37 C36 H36 119.5 . . ?
C35 C36 C37 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
O2 C14 C16 110.10(19) . . ?
O2 C14 C15 102.20(16) . . ?
O2 C14 C17 110.5(2) . . ?
C15 C14 C16 109.5(2) . . ?
C17 C14 C16 112.7(2) . . ?
C17 C14 C15 111.4(2) . . ?
N1 C18 H18A 110.8 . . ?
N1 C18 H18B 110.8 . . ?
N1 C18 C19 104.67(16) . . ?
H18A C18 H18B 108.9 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
C20 C25 C27 125.44(19) . . ?
C20 C25 C24 117.4(2) . . ?
C24 C25 C27 117.2(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
N2 C19 C18 104.99(16) . . ?
N2 C19 H19A 110.7 . . ?
N2 C19 H19B 110.7 . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C63 C65 H65 107.5 . . ?
C63 C65 C66 109.0(2) . . ?
C64 C65 C63 114.5(2) . . ?
C64 C65 H65 107.5 . . ?
C64 C65 C66 110.7(2) . . ?
C66 C65 H65 107.5 . . ?
C9 C10 C11 119.30(18) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.4(2) . . ?
C61 C60 H60 119.3 . . ?
C59 C68 H68 107.8 . . ?
C59 C68 C67 113.0(2) . . ?
C59 C68 C69 110.6(2) . . ?
C67 C68 H68 107.8 . . ?
C67 C68 C69 109.7(2) . . ?
C69 C68 H68 107.8 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.77(19) . . ?
C34 C35 H35 119.6 . . ?
C37 C39 H39 107.8 . . ?
C37 C39 C38 112.2(2) . . ?
C37 C39 C40 110.0(2) . . ?
C38 C39 H39 107.8 . . ?
C38 C39 C40 111.0(2) . . ?
C40 C39 H39 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C21 C30 H30 107.5 . . ?
C21 C30 C29 111.9(2) . . ?
C31 C30 C21 112.7(2) . . ?
C31 C30 H30 107.5 . . ?
C31 C30 C29 109.4(2) . . ?
C29 C30 H30 107.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63 C62 H62 119.4 . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C25 C27 H27 105.6 . . ?
C26 C27 C25 112.9(2) . . ?
C26 C27 H27 105.6 . . ?
C28 C27 C25 115.19(19) . . ?
C28 C27 H27 105.6 . . ?
C28 C27 C26 111.0(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.3(2) . . ?
C23 C24 H24 119.3 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C60 C61 C62 120.3(2) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 H61 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C72 C72 H72A 105.4 3_655 . ?
C72 C72 H72B 105.4 3_655 . ?
C72 C72 C71 127.7(11) 3_655 . ?
H72A C72 H72B 106.0 . . ?
C71 C72 H72A 105.4 . . ?
C71 C72 H72B 105.4 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
C72 C71 C70 114.2(9) . . ?
C72 C71 H71A 108.7 . . ?
C72 C71 H71B 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?

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
P2 P1 C6 C5 3.13(14) . . . . ?
P2 P1 C6 C7 177.93(12) . . . . ?
P2 P1 C1 C2 -147.9(2) . . . . ?
P2 C3 C4 N4 -34.8(2) . . . . ?
P2 C3 C4 N3 137.83(16) . . . . ?
P1 P2 C3 C5 19.79(12) . . . . ?
P1 P2 C3 C4 -133.92(12) . . . . ?
P1 P2 C1 C2 142.0(2) . . . . ?
P1 C6 C5 C13 -161.34(13) . . . . ?
P1 C6 C5 C3 10.9(2) . . . . ?
P1 C6 C7 C8 34.3(2) . . . . ?
P1 C6 C7 C12 -141.52(15) . . . . ?
N4 C58 C59 C60 177.31(17) . . . . ?
N4 C58 C59 C68 0.9(3) . . . . ?
N4 C58 C63 C65 -4.6(3) . . . . ?
N4 C58 C63 C62 -178.14(18) . . . . ?
N3 C46 C51 C50 179.88(16) . . . . ?
N3 C46 C51 C53 4.1(3) . . . . ?
N3 C46 C47 C48 -179.60(16) . . . . ?
N3 C46 C47 C56 -3.2(3) . . . . ?
N3 C44 C45 N4 -25.22(19) . . . . ?
N2 C2 C1 P2 28.4(3) . . . . ?
N2 C2 C1 P1 155.32(15) . . . . ?
N2 C20 C21 C30 11.8(3) . . . . ?
N2 C20 C21 C22 -166.50(18) . . . . ?
N2 C20 C25 C27 -11.6(3) . . . . ?
N2 C20 C25 C24 166.34(18) . . . . ?
N1 C2 C1 P2 -152.23(17) . . . . ?
N1 C2 C1 P1 -25.3(3) . . . . ?
N1 C32 C37 C36 -170.22(17) . . . . ?
N1 C32 C37 C39 11.3(3) . . . . ?
N1 C18 C19 N2 5.2(3) . . . . ?
C6 P1 C1 P2 -86.47(7) . . . . ?
C6 P1 C1 C2 125.60(18) . . . . ?
C6 C5 C13 O2 25.2(2) . . . . ?
C6 C5 C13 O1 -158.73(18) . . . . ?
C6 C5 C3 P2 -22.8(2) . . . . ?
C6 C5 C3 C4 127.91(18) . . . . ?
C6 C7 C8 C9 -178.55(19) . . . . ?
C6 C7 C12 C11 178.55(17) . . . . ?
C5 C6 C7 C8 -151.39(18) . . . . ?
C5 C6 C7 C12 32.8(3) . . . . ?
C5 C3 C4 N4 174.45(15) . . . . ?
C5 C3 C4 N3 -12.9(3) . . . . ?
C13 O2 C14 C16 61.9(2) . . . . ?
C13 O2 C14 C15 178.2(2) . . . . ?
C13 O2 C14 C17 -63.2(3) . . . . ?
C13 C5 C3 P2 149.91(13) . . . . ?
C13 C5 C3 C4 -59.4(2) . . . . ?
C2 N2 C20 C21 -71.0(2) . . . . ?
C2 N2 C20 C25 119.4(2) . . . . ?
C2 N2 C19 C18 -4.9(2) . . . . ?
C2 N1 C32 C33 97.4(2) . . . . ?
C2 N1 C32 C37 -91.6(2) . . . . ?
C2 N1 C18 C19 -4.1(3) . . . . ?
C3 P2 C1 P1 77.98(8) . . . . ?
C3 P2 C1 C2 -140.0(2) . . . . ?
C3 C5 C13 O2 -147.18(15) . . . . ?
C3 C5 C13 O1 28.9(3) . . . . ?
C46 N3 C4 N4 160.98(16) . . . . ?
C46 N3 C4 C3 -12.6(3) . . . . ?
C46 N3 C44 C45 -148.30(16) . . . . ?
C46 C51 C50 C49 -1.8(3) . . . . ?
C46 C51 C53 C54 99.6(2) . . . . ?
C46 C51 C53 C52 -137.8(2) . . . . ?
C46 C47 C48 C49 1.5(3) . . . . ?
C46 C47 C56 C57 -77.9(2) . . . . ?
C46 C47 C56 C55 158.94(17) . . . . ?
C58 N4 C4 N3 138.27(17) . . . . ?
C58 N4 C4 C3 -47.6(2) . . . . ?
C58 N4 C45 C44 -128.89(17) . . . . ?
C58 C59 C60 C61 -0.1(3) . . . . ?
C58 C59 C68 C67 -131.3(2) . . . . ?
C58 C59 C68 C69 105.4(2) . . . . ?
C58 C63 C65 C64 133.5(2) . . . . ?
C58 C63 C65 C66 -101.9(3) . . . . ?
C58 C63 C62 C61 2.5(3) . . . . ?
C7 C6 C5 C13 24.3(3) . . . . ?
C7 C6 C5 C3 -163.44(16) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C7 C12 C11 C10 -0.8(3) . . . . ?
C4 N4 C58 C59 137.56(18) . . . . ?
C4 N4 C58 C63 -49.5(3) . . . . ?
C4 N4 C45 C44 23.8(2) . . . . ?
C4 N3 C46 C51 126.09(19) . . . . ?
C4 N3 C46 C47 -59.2(2) . . . . ?
C4 N3 C44 C45 20.30(19) . . . . ?
C51 C46 C47 C48 -5.0(3) . . . . ?
C51 C46 C47 C56 171.31(17) . . . . ?
C1 P2 C3 C5 -29.95(14) . . . . ?
C1 P2 C3 C4 176.35(13) . . . . ?
C1 P1 C6 C5 53.68(15) . . . . ?
C1 P1 C6 C7 -131.51(13) . . . . ?
C8 C7 C12 C11 2.6(3) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C47 C46 C51 C50 5.2(3) . . . . ?
C47 C46 C51 C53 -170.54(16) . . . . ?
C47 C48 C49 C50 1.8(3) . . . . ?
C12 C7 C8 C9 -2.6(3) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
C44 N3 C46 C51 -67.6(2) . . . . ?
C44 N3 C46 C47 107.11(19) . . . . ?
C44 N3 C4 N4 -6.11(19) . . . . ?
C44 N3 C4 C3 -179.66(17) . . . . ?
C20 N2 C2 N1 146.03(17) . . . . ?
C20 N2 C2 C1 -34.5(3) . . . . ?
C20 N2 C19 C18 -153.49(19) . . . . ?
C20 C21 C30 C31 112.1(2) . . . . ?
C20 C21 C30 C29 -124.0(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C20 C25 C27 C26 78.3(3) . . . . ?
C20 C25 C27 C28 -50.6(3) . . . . ?
C20 C25 C24 C23 1.0(3) . . . . ?
C48 C47 C56 C57 98.4(2) . . . . ?
C48 C47 C56 C55 -24.8(3) . . . . ?
C48 C49 C50 C51 -1.7(3) . . . . ?
C42 C33 C32 N1 -9.3(3) . . . . ?
C42 C33 C32 C37 -179.96(18) . . . . ?
C42 C33 C34 C35 179.31(19) . . . . ?
C59 C58 C63 C65 167.98(19) . . . . ?
C59 C58 C63 C62 -5.6(3) . . . . ?
C59 C60 C61 C62 -2.9(4) . . . . ?
C33 C32 C37 C36 0.3(3) . . . . ?
C33 C32 C37 C39 -178.14(18) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C32 N1 C2 N2 164.76(17) . . . . ?
C32 N1 C2 C1 -14.7(3) . . . . ?
C32 N1 C18 C19 -169.98(18) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C32 C37 C36 C35 0.3(3) . . . . ?
C32 C37 C39 C38 -128.6(2) . . . . ?
C32 C37 C39 C40 107.4(3) . . . . ?
C63 C58 C59 C60 4.4(3) . . . . ?
C63 C58 C59 C68 -171.96(19) . . . . ?
C63 C62 C61 C60 1.6(4) . . . . ?
C50 C51 C53 C54 -76.0(2) . . . . ?
C50 C51 C53 C52 46.5(3) . . . . ?
C53 C51 C50 C49 174.05(18) . . . . ?
C37 C36 C35 C34 -1.0(3) . . . . ?
C21 C20 C25 C27 179.1(2) . . . . ?
C21 C20 C25 C24 -3.0(3) . . . . ?
C21 C22 C23 C24 -1.6(4) . . . . ?
C56 C47 C48 C49 -174.91(18) . . . . ?
C45 N4 C58 C59 -74.2(2) . . . . ?
C45 N4 C58 C63 98.7(2) . . . . ?
C45 N4 C4 N3 -11.69(19) . . . . ?
C45 N4 C4 C3 162.45(16) . . . . ?
C36 C37 C39 C38 53.0(3) . . . . ?
C36 C37 C39 C40 -71.1(3) . . . . ?
C14 O2 C13 O1 10.5(3) . . . . ?
C14 O2 C13 C5 -173.37(17) . . . . ?
C18 N1 C2 N2 1.2(2) . . . . ?
C18 N1 C2 C1 -178.29(19) . . . . ?
C18 N1 C32 C33 -99.5(2) . . . . ?
C18 N1 C32 C37 71.4(2) . . . . ?
C25 C20 C21 C30 -179.03(18) . . . . ?
C25 C20 C21 C22 2.6(3) . . . . ?
C25 C24 C23 C22 1.3(4) . . . . ?
C34 C33 C32 N1 170.30(17) . . . . ?
C34 C33 C32 C37 -0.4(3) . . . . ?
C19 N2 C2 N1 2.4(2) . . . . ?
C19 N2 C2 C1 -178.16(19) . . . . ?
C19 N2 C20 C21 72.2(2) . . . . ?
C19 N2 C20 C25 -97.4(2) . . . . ?
C43 C42 C33 C32 -140.18(19) . . . . ?
C43 C42 C33 C34 40.2(3) . . . . ?
C65 C63 C62 C61 -171.3(2) . . . . ?
C60 C59 C68 C67 52.5(3) . . . . ?
C60 C59 C68 C69 -70.8(3) . . . . ?
C68 C59 C60 C61 176.3(2) . . . . ?
C39 C37 C36 C35 178.8(2) . . . . ?
C30 C21 C22 C23 -178.7(2) . . . . ?
C62 C63 C65 C64 -53.1(3) . . . . ?
C62 C63 C65 C66 71.6(3) . . . . ?
C22 C21 C30 C31 -69.6(3) . . . . ?
C22 C21 C30 C29 54.3(3) . . . . ?
C27 C25 C24 C23 179.1(2) . . . . ?
C24 C25 C27 C26 -99.6(3) . . . . ?
C24 C25 C27 C28 131.4(2) . . . . ?
C41 C42 C33 C32 95.3(2) . . . . ?
C41 C42 C33 C34 -84.3(2) . . . . ?
C72 C72 C71 C70 -172.3(11) 3_655 . . . ?


_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 4.086
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2215137'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H90 N4 O2 P2, C2 H3 N'
_chemical_formula_sum            'C71 H93 N5 O2 P2'
_chemical_formula_weight         1110.44
_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 0.0181 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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   30.4484(2)
_cell_length_b                   15.17880(10)
_cell_length_c                   14.02580(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6482.31(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28873
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8920
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44409
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.152
_diffrn_reflns_theta_min         2.903
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     38.00  64.00   0.50    0.50    --    0.00  38.00  90.00   52
  2  ω    -10.00  15.00   0.50    0.50    --    0.00  38.00-180.00   50
  3  ω    -23.00   2.00   0.50    0.50    --    0.00 -38.00  60.00   50
  4  ω    -88.00  17.00   0.50    0.50    --    0.00 -38.00 -60.00  210
  5  ω     -7.00  18.00   0.50    0.50    --    0.00  38.00  90.00   50
  6  ω     20.00  81.00   0.50    0.50    --    0.00  38.00-180.00  122
  7  ω    -20.00   9.00   0.50    0.50    --    0.00 -38.00 -90.00   58
  8  ω      7.00 114.00   0.50    1.64    --   95.20 -15.00 150.00  214
  9  ω     61.00  94.00   0.50    1.64    --   95.20 -30.00  30.00   66
 10  ω      8.00 115.00   0.50    1.64    --   95.20 -45.00   0.00  214
 11  ω     18.00 109.00   0.50    1.64    --   95.20 -61.00   0.00  182
 12  ω    114.00 177.00   0.50    1.64    --   95.20  30.00 -60.00  126
 13  ω    154.00 179.00   0.50    1.64    --   95.20   0.00 -30.00   50
 14  ω    154.00 184.00   0.50    1.64    --   95.20  30.00 -90.00   60
 15  ω     33.00 117.00   0.50    1.64    --   95.20   0.00 -30.00  168
 16  ω     93.00 119.00   0.50    1.64    --   95.20  30.00 120.00   52
 17  ω    133.00 159.00   0.50    1.64    --   95.20  30.00 120.00   52
 18  ω    142.00 168.00   0.50    1.64    --   95.20  30.00-180.00   52
 19  ω     60.00 110.00   0.50    1.64    --   95.20 -61.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0072459000
_diffrn_orient_matrix_UB_12      0.0877708000
_diffrn_orient_matrix_UB_13      0.0527914000
_diffrn_orient_matrix_UB_21      -0.0233378000
_diffrn_orient_matrix_UB_22      0.0376372000
_diffrn_orient_matrix_UB_23      -0.0885310000
_diffrn_orient_matrix_UB_31      -0.0443108000
_diffrn_orient_matrix_UB_32      -0.0342477000
_diffrn_orient_matrix_UB_33      0.0380210000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                12213
_reflns_number_total             12612
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 5405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         12612
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0895
_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. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C39(H39), C53(H53), C27(H27), C68(H68), C65(H65), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C45(H45A,H45B), C44(H44A,H44B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C22(H22), C34(H34), C61(H61), C60(H60), C62(H62), C8(H8), C35(H35),
 C50(H50), C12(H12), C23(H23), C36(H36), C11(H11), C48(H48), C10(H10), C49(H49),
  C9(H9)
3.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C29(H29A,H29B,
 H29C), C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C54(H54A,H54B,H54C), C31(H31A,
 H31B,H31C), C67(H67A,H67B,H67C), C52(H52A,H52B,H52C), C57(H57A,H57B,H57C),
 C66(H66A,H66B,H66C), C28(H28A,H28B,H28C), C55(H55A,H55B,H55C), C64(H64A,H64B,
 H64C), C71(H71A,H71B,H71C), C17(H17A,H17B,H17C), C69(H69A,H69B,H69C), C14(H14A,
 H14B,H14C), C16(H16A,H16B,H16C)
;
_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
P2 P 0.62767(2) 0.66363(3) 0.46180(4) 0.01911(11) Uani 1 1 d . . . . .
P1 P 0.63265(2) 0.81330(3) 0.55805(4) 0.01955(11) Uani 1 1 d . . . . .
O2 O 0.74623(6) 0.73073(12) 0.34646(13) 0.0371(4) Uani 1 1 d . . . . .
N2 N 0.62691(6) 0.55736(11) 0.67771(12) 0.0208(4) Uani 1 1 d . . . . .
N4 N 0.54370(6) 0.77400(12) 0.33276(12) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.55991(6) 0.90324(12) 0.40399(13) 0.0224(4) Uani 1 1 d . . . . .
N1 N 0.61749(7) 0.68061(12) 0.76141(12) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.62842(7) 0.69580(14) 0.58855(14) 0.0198(4) Uani 1 1 d . . . . .
C6 C 0.68701(7) 0.79178(14) 0.49313(14) 0.0226(4) Uani 1 1 d . . . . .
C4 C 0.57121(7) 0.81326(13) 0.39923(14) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.68362(7) 0.71615(14) 0.44261(14) 0.0219(4) Uani 1 1 d . . . . .
O1 O 0.71241(8) 0.60027(14) 0.34949(19) 0.0628(7) Uani 1 1 d . . . . .
C46 C 0.59187(7) 0.97361(14) 0.40404(15) 0.0235(4) Uani 1 1 d . . . . .
C59 C 0.50883(8) 0.63343(15) 0.37348(15) 0.0260(4) Uani 1 1 d . . . . .
C3 C 0.60225(7) 0.77405(13) 0.45313(14) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.62505(6) 0.64868(13) 0.66997(15) 0.0185(4) Uani 1 1 d . . . . .
C21 C 0.57091(8) 0.80810(14) 0.79546(15) 0.0243(4) Uani 1 1 d . . . . .
C58 C 0.53778(7) 0.68185(14) 0.31568(15) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.72309(8) 0.85598(15) 0.50228(15) 0.0258(4) Uani 1 1 d . . . . .
C51 C 0.59216(8) 1.03259(14) 0.48118(16) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.64402(9) 0.89653(16) 0.86966(17) 0.0330(5) Uani 1 1 d . . . . .
H24 H 0.6687 0.9272 0.8943 0.040 Uiso 1 1 calc R U . . .
C42 C 0.57677(7) 0.41493(15) 0.59413(16) 0.0258(4) Uani 1 1 d . . . . .
H42 H 0.5652 0.4700 0.6242 0.031 Uiso 1 1 calc R U . . .
C63 C 0.55771(7) 0.64430(15) 0.23495(15) 0.0254(4) Uani 1 1 d . . . . .
C30 C 0.53038(8) 0.76373(15) 0.75576(16) 0.0277(5) Uani 1 1 d . . . . .
H30 H 0.5397 0.7062 0.7276 0.033 Uiso 1 1 calc R U . . .
C32 C 0.64943(7) 0.49753(13) 0.61648(14) 0.0207(4) Uani 1 1 d . . . . .
C39 C 0.72257(8) 0.57574(16) 0.65067(18) 0.0312(5) Uani 1 1 d . . . . .
H39 H 0.7052 0.6317 0.6498 0.037 Uiso 1 1 calc R U . . .
C53 C 0.56185(8) 1.02013(15) 0.56586(17) 0.0313(5) Uani 1 1 d . . . . .
H53 H 0.5541 0.9562 0.5699 0.038 Uiso 1 1 calc R U . . .
C37 C 0.69533(7) 0.50475(15) 0.60213(16) 0.0268(4) Uani 1 1 d . . . . .
C22 C 0.56682(8) 0.89037(15) 0.83924(16) 0.0299(5) Uani 1 1 d . . . . .
H22 H 0.5386 0.9168 0.8438 0.036 Uiso 1 1 calc R U . . .
C25 C 0.64982(8) 0.81442(15) 0.82766(16) 0.0274(5) Uani 1 1 d . . . . .
C20 C 0.61283(7) 0.76998(14) 0.79161(14) 0.0231(4) Uani 1 1 d . . . . .
C33 C 0.62572(7) 0.42603(15) 0.57914(15) 0.0233(4) Uani 1 1 d . . . . .
C34 C 0.64814(8) 0.36202(16) 0.52702(17) 0.0313(5) Uani 1 1 d . . . . .
H34 H 0.6326 0.3126 0.5026 0.038 Uiso 1 1 calc R U . . .
C61 C 0.51908(9) 0.50856(16) 0.26852(18) 0.0358(6) Uani 1 1 d . . . . .
H61 H 0.5125 0.4493 0.2522 0.043 Uiso 1 1 calc R U . . .
C60 C 0.50016(9) 0.54619(16) 0.34782(17) 0.0322(5) Uani 1 1 d . . . . .
H60 H 0.4808 0.5121 0.3860 0.039 Uiso 1 1 calc R U . . .
C38 C 0.73070(9) 0.55067(19) 0.7550(2) 0.0385(6) Uani 1 1 d . . . . .
H38A H 0.7025 0.5450 0.7881 0.058 Uiso 1 1 calc R U . . .
H38B H 0.7483 0.5965 0.7858 0.058 Uiso 1 1 calc R U . . .
H38C H 0.7464 0.4944 0.7577 0.058 Uiso 1 1 calc R U . . .
C13 C 0.71507(8) 0.67543(15) 0.37552(16) 0.0276(5) Uani 1 1 d . . . . .
C62 C 0.54773(9) 0.55698(16) 0.21258(17) 0.0316(5) Uani 1 1 d . . . . .
H62 H 0.5608 0.5304 0.1582 0.038 Uiso 1 1 calc R U . . .
C18 C 0.61421(9) 0.61124(15) 0.83155(16) 0.0297(5) Uani 1 1 d . . . . .
H18A H 0.5871 0.6175 0.8700 0.036 Uiso 1 1 calc R U . . .
H18B H 0.6399 0.6115 0.8747 0.036 Uiso 1 1 calc R U . . .
C27 C 0.69522(8) 0.77384(18) 0.82452(19) 0.0362(5) Uani 1 1 d . . . . .
H27 H 0.6935 0.7196 0.7843 0.043 Uiso 1 1 calc R U . . .
C15 C 0.78148(9) 0.7040(2) 0.2806(2) 0.0405(6) Uani 1 1 d . . . . .
C8 C 0.71339(9) 0.94543(16) 0.49665(18) 0.0346(5) Uani 1 1 d . . . . .
H8 H 0.6839 0.9637 0.4871 0.042 Uiso 1 1 calc R U . . .
C47 C 0.61885(8) 0.98831(16) 0.32414(17) 0.0299(5) Uani 1 1 d . . . . .
C35 C 0.69255(9) 0.36963(18) 0.5105(2) 0.0383(6) Uani 1 1 d . . . . .
H35 H 0.7074 0.3260 0.4742 0.046 Uiso 1 1 calc R U . . .
C41 C 0.56682(9) 0.33780(16) 0.6610(2) 0.0380(6) Uani 1 1 d . . . . .
H41A H 0.5761 0.2826 0.6309 0.057 Uiso 1 1 calc R U . . .
H41B H 0.5352 0.3356 0.6739 0.057 Uiso 1 1 calc R U . . .
H41C H 0.5828 0.3458 0.7210 0.057 Uiso 1 1 calc R U . . .
C45 C 0.51994(8) 0.91942(15) 0.34816(18) 0.0318(5) Uani 1 1 d . . . . .
H45A H 0.5245 0.9686 0.3029 0.038 Uiso 1 1 calc R U . . .
H45B H 0.4950 0.9341 0.3906 0.038 Uiso 1 1 calc R U . . .
C50 C 0.61987(9) 1.10600(16) 0.47689(19) 0.0354(6) Uani 1 1 d . . . . .
H50 H 0.6204 1.1461 0.5288 0.042 Uiso 1 1 calc R U . . .
C12 C 0.76624(8) 0.83084(18) 0.51976(19) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.7734 0.7701 0.5251 0.042 Uiso 1 1 calc R U . . .
C23 C 0.60281(9) 0.93418(16) 0.87612(18) 0.0345(5) Uani 1 1 d . . . . .
H23 H 0.5992 0.9900 0.9058 0.041 Uiso 1 1 calc R U . . .
C44 C 0.51137(9) 0.83485(17) 0.2956(2) 0.0387(6) Uani 1 1 d . . . . .
H44A H 0.4812 0.8133 0.3082 0.046 Uiso 1 1 calc R U . . .
H44B H 0.5151 0.8430 0.2261 0.046 Uiso 1 1 calc R U . . .
C19 C 0.61300(8) 0.52771(14) 0.77232(15) 0.0252(4) Uani 1 1 d . . . . .
H19A H 0.6334 0.4829 0.7980 0.030 Uiso 1 1 calc R U . . .
H19B H 0.5830 0.5026 0.7703 0.030 Uiso 1 1 calc R U . . .
C36 C 0.71556(8) 0.44049(16) 0.54670(19) 0.0347(5) Uani 1 1 d . . . . .
H36 H 0.7461 0.4455 0.5334 0.042 Uiso 1 1 calc R U . . .
C68 C 0.48686(8) 0.67181(16) 0.46141(17) 0.0318(5) Uani 1 1 d . . . . .
H68 H 0.4976 0.7336 0.4695 0.038 Uiso 1 1 calc R U . . .
C11 C 0.79907(9) 0.8944(2) 0.5295(2) 0.0459(7) Uani 1 1 d . . . . .
H11 H 0.8284 0.8768 0.5423 0.055 Uiso 1 1 calc R U . . .
C48 C 0.64597(9) 1.06267(17) 0.32392(19) 0.0376(6) Uani 1 1 d . . . . .
H48 H 0.6646 1.0730 0.2708 0.045 Uiso 1 1 calc R U . . .
C40 C 0.76643(8) 0.59347(19) 0.6017(2) 0.0399(6) Uani 1 1 d . . . . .
H40A H 0.7854 0.5417 0.6081 0.060 Uiso 1 1 calc R U . . .
H40B H 0.7806 0.6444 0.6316 0.060 Uiso 1 1 calc R U . . .
H40C H 0.7614 0.6057 0.5340 0.060 Uiso 1 1 calc R U . . .
C10 C 0.78918(11) 0.9822(2) 0.5208(2) 0.0513(8) Uani 1 1 d . . . . .
H10 H 0.8118 1.0251 0.5257 0.062 Uiso 1 1 calc R U . . .
C49 C 0.64635(10) 1.12136(17) 0.3989(2) 0.0402(6) Uani 1 1 d . . . . .
H49 H 0.6647 1.1719 0.3969 0.048 Uiso 1 1 calc R U . . .
C29 C 0.49690(10) 0.7439(2) 0.8337(2) 0.0491(7) Uani 1 1 d . . . . .
H29A H 0.5109 0.7094 0.8843 0.074 Uiso 1 1 calc R U . . .
H29B H 0.4724 0.7102 0.8067 0.074 Uiso 1 1 calc R U . . .
H29C H 0.4858 0.7993 0.8603 0.074 Uiso 1 1 calc R U . . .
C65 C 0.58798(8) 0.69651(16) 0.17062(16) 0.0305(5) Uani 1 1 d . . . . .
H65 H 0.5944 0.7537 0.2032 0.037 Uiso 1 1 calc R U . . .
C26 C 0.71001(10) 0.7459(2) 0.9242(2) 0.0439(7) Uani 1 1 d . . . . .
H26A H 0.7119 0.7978 0.9654 0.066 Uiso 1 1 calc R U . . .
H26B H 0.7389 0.7177 0.9201 0.066 Uiso 1 1 calc R U . . .
H26C H 0.6887 0.7042 0.9508 0.066 Uiso 1 1 calc R U . . .
C43 C 0.55343(10) 0.4022(2) 0.4989(2) 0.0453(7) Uani 1 1 d . . . . .
H43A H 0.5599 0.4521 0.4570 0.068 Uiso 1 1 calc R U . . .
H43B H 0.5217 0.3986 0.5096 0.068 Uiso 1 1 calc R U . . .
H43C H 0.5637 0.3476 0.4691 0.068 Uiso 1 1 calc R U . . .
C9 C 0.74625(11) 1.00824(19) 0.5047(2) 0.0476(7) Uani 1 1 d . . . . .
H9 H 0.7393 1.0690 0.4993 0.057 Uiso 1 1 calc R U . . .
C54 C 0.51948(10) 1.0722(2) 0.5512(2) 0.0477(7) Uani 1 1 d . . . . .
H54A H 0.5260 1.1354 0.5526 0.072 Uiso 1 1 calc R U . . .
H54B H 0.4987 1.0578 0.6021 0.072 Uiso 1 1 calc R U . . .
H54C H 0.5066 1.0567 0.4894 0.072 Uiso 1 1 calc R U . . .
C31 C 0.50952(10) 0.81811(18) 0.6761(2) 0.0401(6) Uani 1 1 d . . . . .
H31A H 0.5019 0.8766 0.7005 0.060 Uiso 1 1 calc R U . . .
H31B H 0.4829 0.7885 0.6534 0.060 Uiso 1 1 calc R U . . .
H31C H 0.5304 0.8241 0.6233 0.060 Uiso 1 1 calc R U . . .
C67 C 0.49993(11) 0.61960(18) 0.55033(18) 0.0419(6) Uani 1 1 d . . . . .
H67A H 0.4917 0.5576 0.5420 0.063 Uiso 1 1 calc R U . . .
H67B H 0.4847 0.6437 0.6061 0.063 Uiso 1 1 calc R U . . .
H67C H 0.5317 0.6240 0.5599 0.063 Uiso 1 1 calc R U . . .
C56 C 0.61880(9) 0.92888(19) 0.23780(18) 0.0372(6) Uani 1 1 d . . . . .
H56 H 0.5960 0.8825 0.2484 0.045 Uiso 1 1 calc R U . . .
C52 C 0.58280(11) 1.04686(19) 0.66009(19) 0.0427(6) Uani 1 1 d . . . . .
H52A H 0.6096 1.0123 0.6704 0.064 Uiso 1 1 calc R U . . .
H52B H 0.5621 1.0358 0.7123 0.064 Uiso 1 1 calc R U . . .
H52C H 0.5902 1.1097 0.6583 0.064 Uiso 1 1 calc R U . . .
C57 C 0.60650(12) 0.9789(3) 0.1468(2) 0.0553(8) Uani 1 1 d . . . . .
H57A H 0.5779 1.0074 0.1554 0.083 Uiso 1 1 calc R U . . .
H57B H 0.6049 0.9376 0.0932 0.083 Uiso 1 1 calc R U . . .
H57C H 0.6288 1.0238 0.1336 0.083 Uiso 1 1 calc R U . . .
C66 C 0.56589(11) 0.7178(2) 0.0754(2) 0.0530(8) Uani 1 1 d . . . . .
H66A H 0.5591 0.6629 0.0418 0.080 Uiso 1 1 calc R U . . .
H66B H 0.5858 0.7536 0.0364 0.080 Uiso 1 1 calc R U . . .
H66C H 0.5387 0.7507 0.0871 0.080 Uiso 1 1 calc R U . . .
C28 C 0.72907(11) 0.8352(3) 0.7791(2) 0.0569(8) Uani 1 1 d . . . . .
H28A H 0.7183 0.8550 0.7168 0.085 Uiso 1 1 calc R U . . .
H28B H 0.7569 0.8036 0.7708 0.085 Uiso 1 1 calc R U . . .
H28C H 0.7337 0.8864 0.8205 0.085 Uiso 1 1 calc R U . . .
C55 C 0.66304(11) 0.8823(2) 0.2264(2) 0.0476(7) Uani 1 1 d . . . . .
H55A H 0.6862 0.9263 0.2173 0.071 Uiso 1 1 calc R U . . .
H55B H 0.6619 0.8432 0.1708 0.071 Uiso 1 1 calc R U . . .
H55C H 0.6693 0.8476 0.2837 0.071 Uiso 1 1 calc R U . . .
C64 C 0.63162(10) 0.6500(2) 0.1540(3) 0.0490(7) Uani 1 1 d . . . . .
H64A H 0.6453 0.6363 0.2155 0.074 Uiso 1 1 calc R U . . .
H64B H 0.6511 0.6885 0.1172 0.074 Uiso 1 1 calc R U . . .
H64C H 0.6266 0.5953 0.1186 0.074 Uiso 1 1 calc R U . . .
C71 C 0.65260(14) 0.4444(3) 0.2859(3) 0.0662(10) Uani 1 1 d . . . . .
H71A H 0.6707 0.4736 0.2375 0.099 Uiso 1 1 calc R U . . .
H71B H 0.6716 0.4193 0.3353 0.099 Uiso 1 1 calc R U . . .
H71C H 0.6326 0.4875 0.3148 0.099 Uiso 1 1 calc R U . . .
C17 C 0.76258(15) 0.6809(4) 0.1859(3) 0.0882(16) Uani 1 1 d . . . . .
H17A H 0.7446 0.6275 0.1919 0.132 Uiso 1 1 calc R U . . .
H17B H 0.7864 0.6702 0.1404 0.132 Uiso 1 1 calc R U . . .
H17C H 0.7442 0.7295 0.1631 0.132 Uiso 1 1 calc R U . . .
C69 C 0.43716(10) 0.6750(3) 0.4508(2) 0.0634(10) Uani 1 1 d . . . . .
H69A H 0.4295 0.7108 0.3951 0.095 Uiso 1 1 calc R U . . .
H69B H 0.4242 0.7012 0.5081 0.095 Uiso 1 1 calc R U . . .
H69C H 0.4258 0.6151 0.4423 0.095 Uiso 1 1 calc R U . . .
C70 C 0.62766(15) 0.3758(3) 0.2425(3) 0.0751(12) Uani 1 1 d . . . . .
N5 N 0.6075(2) 0.3221(4) 0.2073(4) 0.136(2) Uani 1 1 d . . . . .
C14 C 0.80918(13) 0.7867(3) 0.2733(3) 0.0709(11) Uani 1 1 d . . . . .
H14A H 0.7913 0.8348 0.2474 0.106 Uiso 1 1 calc R U . . .
H14B H 0.8342 0.7757 0.2310 0.106 Uiso 1 1 calc R U . . .
H14C H 0.8199 0.8030 0.3368 0.106 Uiso 1 1 calc R U . . .
C16 C 0.80807(14) 0.6304(3) 0.3253(4) 0.0954(17) Uani 1 1 d . U . . .
H16A H 0.8178 0.6484 0.3890 0.143 Uiso 1 1 calc R U . . .
H16B H 0.8337 0.6178 0.2854 0.143 Uiso 1 1 calc R U . . .
H16C H 0.7899 0.5774 0.3304 0.143 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
P2 P1 2.6470(7) . ?
P2 C1 1.844(2) . ?
P2 C5 1.900(2) . ?
P2 C3 1.850(2) . ?
P1 C1 1.839(2) . ?
P1 C6 1.917(2) . ?
P1 C3 1.838(2) . ?
O2 C13 1.331(3) . ?
O2 C15 1.473(3) . ?
N2 C2 1.391(3) . ?
N2 C32 1.426(3) . ?
N2 C19 1.464(3) . ?
N4 C4 1.388(3) . ?
N4 C58 1.430(3) . ?
N4 C44 1.447(3) . ?
N3 C4 1.410(3) . ?
N3 C46 1.445(3) . ?
N3 C45 1.468(3) . ?
N1 C2 1.390(3) . ?
N1 C20 1.428(3) . ?
N1 C18 1.445(3) . ?
C1 C2 1.351(3) . ?
C6 C5 1.353(3) . ?
C6 C7 1.474(3) . ?
C4 C3 1.349(3) . ?
C5 C13 1.478(3) . ?
O1 C13 1.201(3) . ?
C46 C51 1.404(3) . ?
C46 C47 1.407(3) . ?
C59 C58 1.405(3) . ?
C59 C60 1.397(3) . ?
C59 C68 1.519(3) . ?
C21 C30 1.512(3) . ?
C21 C22 1.397(3) . ?
C21 C20 1.402(3) . ?
C58 C63 1.405(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.390(3) . ?
C51 C53 1.516(3) . ?
C51 C50 1.399(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C24 C23 1.382(4) . ?
C42 H42 1.0000 . ?
C42 C33 1.515(3) . ?
C42 C41 1.530(3) . ?
C42 C43 1.525(3) . ?
C63 C62 1.396(3) . ?
C63 C65 1.514(3) . ?
C30 H30 1.0000 . ?
C30 C29 1.525(3) . ?
C30 C31 1.527(3) . ?
C32 C37 1.416(3) . ?
C32 C33 1.405(3) . ?
C39 H39 1.0000 . ?
C39 C37 1.521(3) . ?
C39 C38 1.532(4) . ?
C39 C40 1.526(4) . ?
C53 H53 1.0000 . ?
C53 C54 1.527(4) . ?
C53 C52 1.523(4) . ?
C37 C36 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(4) . ?
C25 C20 1.407(3) . ?
C25 C27 1.514(3) . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C61 H61 0.9500 . ?
C61 C60 1.377(4) . ?
C61 C62 1.384(4) . ?
C60 H60 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C62 H62 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.516(3) . ?
C27 H27 1.0000 . ?
C27 C26 1.528(4) . ?
C27 C28 1.529(4) . ?
C15 C17 1.490(5) . ?
C15 C14 1.515(4) . ?
C15 C16 1.515(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C47 C48 1.398(3) . ?
C47 C56 1.510(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.503(3) . ?
C50 H50 0.9500 . ?
C50 C49 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(4) . ?
C23 H23 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C36 H36 0.9500 . ?
C68 H68 1.0000 . ?
C68 C67 1.530(3) . ?
C68 C69 1.521(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.372(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.378(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.384(5) . ?
C49 H49 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.530(4) . ?
C65 C64 1.523(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C9 H9 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C57 1.532(4) . ?
C56 C55 1.530(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.426(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 N5 1.134(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P2 P1 43.96(7) . . ?
C1 P2 C5 90.82(9) . . ?
C1 P2 C3 80.13(9) . . ?
C5 P2 P1 70.17(7) . . ?
C3 P2 P1 43.95(6) . . ?
C3 P2 C5 89.18(9) . . ?
C1 P1 P2 44.12(6) . . ?
C1 P1 C6 90.33(9) . . ?
C6 P1 P2 70.19(7) . . ?
C3 P1 P2 44.31(6) . . ?
C3 P1 C1 80.59(9) . . ?
C3 P1 C6 89.96(9) . . ?
C13 O2 C15 122.5(2) . . ?
C2 N2 C32 127.38(17) . . ?
C2 N2 C19 111.42(17) . . ?
C32 N2 C19 119.30(17) . . ?
C4 N4 C58 127.49(17) . . ?
C4 N4 C44 112.23(18) . . ?
C58 N4 C44 118.56(18) . . ?
C4 N3 C46 123.47(18) . . ?
C4 N3 C45 109.83(17) . . ?
C46 N3 C45 115.78(17) . . ?
C2 N1 C20 128.40(17) . . ?
C2 N1 C18 112.69(17) . . ?
C20 N1 C18 118.91(17) . . ?
P1 C1 P2 91.92(9) . . ?
C2 C1 P2 132.35(17) . . ?
C2 C1 P1 135.67(16) . . ?
C5 C6 P1 109.12(16) . . ?
C5 C6 C7 131.6(2) . . ?
C7 C6 P1 119.30(15) . . ?
N4 C4 N3 107.48(17) . . ?
C3 C4 N4 127.58(19) . . ?
C3 C4 N3 124.89(19) . . ?
C6 C5 P2 110.50(16) . . ?
C6 C5 C13 129.7(2) . . ?
C13 C5 P2 119.71(16) . . ?
C51 C46 N3 118.4(2) . . ?
C51 C46 C47 120.6(2) . . ?
C47 C46 N3 120.66(19) . . ?
C58 C59 C68 123.0(2) . . ?
C60 C59 C58 117.7(2) . . ?
C60 C59 C68 119.3(2) . . ?
P1 C3 P2 91.74(9) . . ?
C4 C3 P2 136.87(16) . . ?
C4 C3 P1 131.20(16) . . ?
N1 C2 N2 106.38(17) . . ?
C1 C2 N2 126.16(19) . . ?
C1 C2 N1 127.42(19) . . ?
C22 C21 C30 119.2(2) . . ?
C22 C21 C20 117.8(2) . . ?
C20 C21 C30 123.01(19) . . ?
C59 C58 N4 119.60(19) . . ?
C59 C58 C63 121.6(2) . . ?
C63 C58 N4 118.50(19) . . ?
C8 C7 C6 118.8(2) . . ?
C12 C7 C6 122.6(2) . . ?
C12 C7 C8 118.6(2) . . ?
C46 C51 C53 121.3(2) . . ?
C50 C51 C46 118.6(2) . . ?
C50 C51 C53 120.0(2) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 120.9(2) . . ?
C33 C42 H42 108.1 . . ?
C33 C42 C41 111.4(2) . . ?
C33 C42 C43 110.6(2) . . ?
C41 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C43 C42 C41 110.3(2) . . ?
C58 C63 C65 122.1(2) . . ?
C62 C63 C58 118.2(2) . . ?
C62 C63 C65 119.7(2) . . ?
C21 C30 H30 107.6 . . ?
C21 C30 C29 111.7(2) . . ?
C21 C30 C31 111.6(2) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C31 110.7(2) . . ?
C31 C30 H30 107.6 . . ?
C37 C32 N2 120.73(19) . . ?
C33 C32 N2 118.00(19) . . ?
C33 C32 C37 120.93(19) . . ?
C37 C39 H39 107.9 . . ?
C37 C39 C38 109.9(2) . . ?
C37 C39 C40 113.6(2) . . ?
C38 C39 H39 107.9 . . ?
C40 C39 H39 107.9 . . ?
C40 C39 C38 109.4(2) . . ?
C51 C53 H53 108.0 . . ?
C51 C53 C54 110.1(2) . . ?
C51 C53 C52 113.1(2) . . ?
C54 C53 H53 108.0 . . ?
C52 C53 H53 108.0 . . ?
C52 C53 C54 109.5(2) . . ?
C32 C37 C39 122.0(2) . . ?
C36 C37 C32 117.5(2) . . ?
C36 C37 C39 120.4(2) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(2) . . ?
C23 C22 H22 119.2 . . ?
C24 C25 C20 118.7(2) . . ?
C24 C25 C27 119.6(2) . . ?
C20 C25 C27 121.7(2) . . ?
C21 C20 N1 119.59(19) . . ?
C21 C20 C25 121.1(2) . . ?
C25 C20 N1 118.8(2) . . ?
C32 C33 C42 122.68(19) . . ?
C34 C33 C42 118.5(2) . . ?
C34 C33 C32 118.8(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.7 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(2) . . ?
C62 C61 H61 120.0 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.5(2) . . ?
C61 C60 H60 119.3 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 C13 C5 113.15(19) . . ?
O1 C13 O2 123.7(2) . . ?
O1 C13 C5 123.2(2) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 C63 120.9(2) . . ?
C61 C62 H62 119.5 . . ?
N1 C18 H18A 111.0 . . ?
N1 C18 H18B 111.0 . . ?
N1 C18 C19 103.77(17) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 111.0 . . ?
C19 C18 H18B 111.0 . . ?
C25 C27 H27 107.6 . . ?
C25 C27 C26 110.8(2) . . ?
C25 C27 C28 112.3(2) . . ?
C26 C27 H27 107.6 . . ?
C26 C27 C28 110.6(2) . . ?
C28 C27 H27 107.6 . . ?
O2 C15 C17 110.0(3) . . ?
O2 C15 C14 102.7(2) . . ?
O2 C15 C16 109.5(3) . . ?
C17 C15 C14 110.5(3) . . ?
C17 C15 C16 113.6(4) . . ?
C14 C15 C16 109.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C46 C47 C56 122.9(2) . . ?
C48 C47 C46 118.3(2) . . ?
C48 C47 C56 118.8(2) . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C45 H45A 110.7 . . ?
N3 C45 H45B 110.7 . . ?
N3 C45 C44 105.22(18) . . ?
H45A C45 H45B 108.8 . . ?
C44 C45 H45A 110.7 . . ?
C44 C45 H45B 110.7 . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.4(2) . . ?
C49 C50 H50 119.3 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N4 C44 C45 104.51(19) . . ?
N4 C44 H44A 110.9 . . ?
N4 C44 H44B 110.9 . . ?
C45 C44 H44A 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
N2 C19 C18 103.45(17) . . ?
N2 C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
C37 C36 H36 119.1 . . ?
C35 C36 C37 121.8(2) . . ?
C35 C36 H36 119.1 . . ?
C59 C68 H68 107.9 . . ?
C59 C68 C67 110.4(2) . . ?
C59 C68 C69 111.8(2) . . ?
C67 C68 H68 107.9 . . ?
C69 C68 H68 107.9 . . ?
C69 C68 C67 110.8(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.7(2) . . ?
C49 C48 H48 119.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C50 C49 H49 120.3 . . ?
C48 C49 C50 119.4(2) . . ?
C48 C49 H49 120.3 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C63 C65 H65 107.5 . . ?
C63 C65 C66 111.3(2) . . ?
C63 C65 C64 112.3(2) . . ?
C66 C65 H65 107.5 . . ?
C64 C65 H65 107.5 . . ?
C64 C65 C66 110.4(2) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C47 C56 H56 107.6 . . ?
C47 C56 C57 111.8(2) . . ?
C47 C56 C55 111.1(2) . . ?
C57 C56 H56 107.6 . . ?
C55 C56 H56 107.6 . . ?
C55 C56 C57 110.9(2) . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N5 C70 C71 179.1(7) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
P2 P1 C1 C2 -177.3(3) . . . . ?
P2 P1 C3 C4 175.6(3) . . . . ?
P2 C1 C2 N2 11.0(4) . . . . ?
P2 C1 C2 N1 -166.38(18) . . . . ?
P2 C5 C13 O2 160.42(16) . . . . ?
P2 C5 C13 O1 -19.0(3) . . . . ?
P1 P2 C1 C2 177.4(3) . . . . ?
P1 P2 C3 C4 -175.1(3) . . . . ?
P1 C1 C2 N2 -172.60(17) . . . . ?
P1 C1 C2 N1 10.0(4) . . . . ?
P1 C6 C5 P2 -1.88(18) . . . . ?
P1 C6 C5 C13 174.70(19) . . . . ?
P1 C6 C7 C8 -43.1(3) . . . . ?
P1 C6 C7 C12 134.6(2) . . . . ?
N2 C32 C37 C39 0.0(3) . . . . ?
N2 C32 C37 C36 175.7(2) . . . . ?
N2 C32 C33 C42 5.6(3) . . . . ?
N2 C32 C33 C34 -173.64(19) . . . . ?
N4 C4 C3 P2 7.2(4) . . . . ?
N4 C4 C3 P1 -166.35(16) . . . . ?
N4 C58 C63 C62 -172.7(2) . . . . ?
N4 C58 C63 C65 5.0(3) . . . . ?
N3 C4 C3 P2 -175.47(17) . . . . ?
N3 C4 C3 P1 11.0(3) . . . . ?
N3 C46 C51 C53 3.9(3) . . . . ?
N3 C46 C51 C50 -173.4(2) . . . . ?
N3 C46 C47 C48 173.5(2) . . . . ?
N3 C46 C47 C56 -4.7(4) . . . . ?
N3 C45 C44 N4 6.1(3) . . . . ?
N1 C18 C19 N2 13.9(2) . . . . ?
C1 P2 C3 P1 29.28(9) . . . . ?
C1 P2 C3 C4 -145.8(2) . . . . ?
C1 P1 C3 P2 -29.32(9) . . . . ?
C1 P1 C3 C4 146.2(2) . . . . ?
C6 P1 C1 P2 -60.47(9) . . . . ?
C6 P1 C1 C2 122.2(2) . . . . ?
C6 P1 C3 P2 61.02(9) . . . . ?
C6 P1 C3 C4 -123.4(2) . . . . ?
C6 C5 C13 O2 -15.9(3) . . . . ?
C6 C5 C13 O1 164.7(3) . . . . ?
C6 C7 C8 C9 -179.9(2) . . . . ?
C6 C7 C12 C11 -178.8(2) . . . . ?
C4 N4 C58 C59 82.9(3) . . . . ?
C4 N4 C58 C63 -103.6(2) . . . . ?
C4 N4 C44 C45 -1.7(3) . . . . ?
C4 N3 C46 C51 -122.1(2) . . . . ?
C4 N3 C46 C47 64.6(3) . . . . ?
C4 N3 C45 C44 -8.7(3) . . . . ?
C5 P2 C1 P1 59.76(10) . . . . ?
C5 P2 C1 C2 -122.8(2) . . . . ?
C5 P2 C3 P1 -61.70(9) . . . . ?
C5 P2 C3 C4 123.2(2) . . . . ?
C5 C6 C7 C8 134.8(3) . . . . ?
C5 C6 C7 C12 -47.6(3) . . . . ?
C46 N3 C4 N4 -134.6(2) . . . . ?
C46 N3 C4 C3 47.6(3) . . . . ?
C46 N3 C45 C44 136.9(2) . . . . ?
C46 C51 C53 C54 -93.0(3) . . . . ?
C46 C51 C53 C52 144.2(2) . . . . ?
C46 C51 C50 C49 0.4(4) . . . . ?
C46 C47 C48 C49 -0.7(4) . . . . ?
C46 C47 C56 C57 120.6(3) . . . . ?
C46 C47 C56 C55 -114.8(3) . . . . ?
C59 C58 C63 C62 0.6(3) . . . . ?
C59 C58 C63 C65 178.3(2) . . . . ?
C3 P2 C1 P1 -29.27(9) . . . . ?
C3 P2 C1 C2 148.2(2) . . . . ?
C3 P1 C1 P2 29.44(9) . . . . ?
C3 P1 C1 C2 -147.9(2) . . . . ?
C2 N2 C32 C37 58.4(3) . . . . ?
C2 N2 C32 C33 -128.3(2) . . . . ?
C2 N2 C19 C18 -15.1(2) . . . . ?
C2 N1 C20 C21 91.9(3) . . . . ?
C2 N1 C20 C25 -95.6(3) . . . . ?
C2 N1 C18 C19 -9.1(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C58 N4 C4 N3 -168.39(19) . . . . ?
C58 N4 C4 C3 9.3(3) . . . . ?
C58 N4 C44 C45 164.5(2) . . . . ?
C58 C59 C60 C61 -0.2(3) . . . . ?
C58 C59 C68 C67 -119.6(2) . . . . ?
C58 C59 C68 C69 116.6(3) . . . . ?
C58 C63 C62 C61 -0.2(3) . . . . ?
C58 C63 C65 C66 -107.3(3) . . . . ?
C58 C63 C65 C64 128.4(2) . . . . ?
C7 C6 C5 P2 -179.93(19) . . . . ?
C7 C6 C5 C13 -3.3(4) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C7 C12 C11 C10 -0.8(4) . . . . ?
C51 C46 C47 C48 0.3(4) . . . . ?
C51 C46 C47 C56 -177.9(2) . . . . ?
C51 C50 C49 C48 -0.8(4) . . . . ?
C24 C25 C20 N1 -170.8(2) . . . . ?
C24 C25 C20 C21 1.6(3) . . . . ?
C24 C25 C27 C26 70.1(3) . . . . ?
C24 C25 C27 C28 -54.1(3) . . . . ?
C42 C33 C34 C35 179.3(2) . . . . ?
C30 C21 C22 C23 -179.5(2) . . . . ?
C30 C21 C20 N1 -9.0(3) . . . . ?
C30 C21 C20 C25 178.6(2) . . . . ?
C32 N2 C2 N1 -154.2(2) . . . . ?
C32 N2 C2 C1 28.0(3) . . . . ?
C32 N2 C19 C18 150.35(19) . . . . ?
C32 C37 C36 C35 -3.1(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C39 C37 C36 C35 172.6(2) . . . . ?
C53 C51 C50 C49 -177.0(2) . . . . ?
C37 C32 C33 C42 179.0(2) . . . . ?
C37 C32 C33 C34 -0.3(3) . . . . ?
C22 C21 C30 C29 -62.2(3) . . . . ?
C22 C21 C30 C31 62.3(3) . . . . ?
C22 C21 C20 N1 170.14(19) . . . . ?
C22 C21 C20 C25 -2.2(3) . . . . ?
C25 C24 C23 C22 -0.9(4) . . . . ?
C20 N1 C2 N2 -179.9(2) . . . . ?
C20 N1 C2 C1 -2.0(4) . . . . ?
C20 N1 C18 C19 170.8(2) . . . . ?
C20 C21 C30 C29 116.9(3) . . . . ?
C20 C21 C30 C31 -118.6(2) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C20 C25 C27 C26 -107.9(3) . . . . ?
C20 C25 C27 C28 127.8(3) . . . . ?
C33 C32 C37 C39 -173.2(2) . . . . ?
C33 C32 C37 C36 2.5(3) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 1.5(4) . . . . ?
C60 C59 C58 N4 172.86(19) . . . . ?
C60 C59 C58 C63 -0.4(3) . . . . ?
C60 C59 C68 C67 60.5(3) . . . . ?
C60 C59 C68 C69 -63.3(3) . . . . ?
C60 C61 C62 C63 -0.4(4) . . . . ?
C38 C39 C37 C32 77.3(3) . . . . ?
C38 C39 C37 C36 -98.2(3) . . . . ?
C13 O2 C15 C17 64.9(4) . . . . ?
C13 O2 C15 C14 -177.4(3) . . . . ?
C13 O2 C15 C16 -60.6(4) . . . . ?
C62 C63 C65 C66 70.4(3) . . . . ?
C62 C63 C65 C64 -53.9(3) . . . . ?
C62 C61 C60 C59 0.6(4) . . . . ?
C18 N1 C2 N2 0.0(3) . . . . ?
C18 N1 C2 C1 177.9(2) . . . . ?
C18 N1 C20 C21 -88.0(3) . . . . ?
C18 N1 C20 C25 84.5(3) . . . . ?
C27 C25 C20 N1 7.3(3) . . . . ?
C27 C25 C20 C21 179.6(2) . . . . ?
C15 O2 C13 C5 179.0(2) . . . . ?
C15 O2 C13 O1 -1.6(4) . . . . ?
C8 C7 C12 C11 -1.2(4) . . . . ?
C47 C46 C51 C53 177.2(2) . . . . ?
C47 C46 C51 C50 -0.1(3) . . . . ?
C47 C48 C49 C50 1.0(4) . . . . ?
C41 C42 C33 C32 -109.9(2) . . . . ?
C41 C42 C33 C34 69.3(3) . . . . ?
C45 N3 C4 N4 7.9(2) . . . . ?
C45 N3 C4 C3 -170.0(2) . . . . ?
C45 N3 C46 C51 97.4(2) . . . . ?
C45 N3 C46 C47 -75.9(3) . . . . ?
C50 C51 C53 C54 84.3(3) . . . . ?
C50 C51 C53 C52 -38.5(3) . . . . ?
C12 C7 C8 C9 2.4(4) . . . . ?
C12 C11 C10 C9 1.7(5) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C23 C24 C25 C27 -178.1(2) . . . . ?
C44 N4 C4 N3 -3.8(2) . . . . ?
C44 N4 C4 C3 174.0(2) . . . . ?
C44 N4 C58 C59 -80.9(3) . . . . ?
C44 N4 C58 C63 92.6(3) . . . . ?
C19 N2 C2 N1 9.8(2) . . . . ?
C19 N2 C2 C1 -168.0(2) . . . . ?
C19 N2 C32 C37 -104.5(2) . . . . ?
C19 N2 C32 C33 68.8(3) . . . . ?
C68 C59 C58 N4 -7.0(3) . . . . ?
C68 C59 C58 C63 179.8(2) . . . . ?
C68 C59 C60 C61 179.7(2) . . . . ?
C11 C10 C9 C8 -0.6(5) . . . . ?
C48 C47 C56 C57 -57.5(3) . . . . ?
C48 C47 C56 C55 67.0(3) . . . . ?
C40 C39 C37 C32 -159.8(2) . . . . ?
C40 C39 C37 C36 24.7(3) . . . . ?
C65 C63 C62 C61 -178.0(2) . . . . ?
C43 C42 C33 C32 127.0(2) . . . . ?
C43 C42 C33 C34 -53.7(3) . . . . ?
C56 C47 C48 C49 177.5(3) . . . . ?


_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 1.956
_oxdiff_exptl_absorpt_empirical_full_min 0.563
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2215140'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H95 N4 O2 P2 S, C32 H12 B F24'
_chemical_formula_sum            'C107 H107 B F24 N4 O2 P2 S'
_chemical_formula_weight         2041.77
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1726(2)
_cell_length_b                   16.6364(2)
_cell_length_c                   21.9306(2)
_cell_angle_alpha                103.6170(10)
_cell_angle_beta                 108.0100(10)
_cell_angle_gamma                91.8250(10)
_cell_volume                     5083.56(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27000
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.9890
_cell_measurement_theta_min      2.7800
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63197
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.327
_diffrn_reflns_theta_min         2.751
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -2.00   0.50    5.00    --    0.00 -19.00-120.00  174
  2  ω    -29.00   8.00   0.50    5.00    --    0.00  77.00-150.00   74
  3  ω     33.00  88.00   0.50    5.00    --    0.00  77.00-150.00  110
  4  ω    -41.00 -16.00   0.50    5.00    --    0.00 -38.00-120.00   50
  5  ω    -27.00   2.00   0.50    5.00    --    0.00 -38.00 -30.00   58
  6  ω    -30.00  22.00   0.50    5.00    --    0.00 -57.00-180.00  104
  7  ω    -17.00  88.00   0.50    5.00    --    0.00  38.00-180.00  210
  8  ω    -85.00 -58.00   0.50    5.00    --    0.00 -57.00-180.00   54
  9  ω     96.00 124.00   0.50   20.00    --   95.20 -82.00 120.00   56
 10  ω     13.00 119.00   0.50   20.00    --   95.20 -61.00 -30.00  212
 11  ω      9.00  73.00   0.50   20.00    --   95.20 -82.00 120.00  128
 12  ω     24.00 107.00   0.50   20.00    --   95.20 -82.00 -90.00  166
 13  ω      6.00 118.00   0.50   20.00    --   95.20 -61.00 120.00  224
 14  ω     74.00 100.00   0.50   20.00    --   95.20 -82.00-120.00   52
 15  ω     20.00  46.00   0.50   20.00    --   95.20 -82.00  30.00   52
 16  ω     91.00 119.00   0.50   20.00    --   95.20 -82.00 150.00   56
 17  ω     72.00 127.00   0.50   20.00    --   95.20 -82.00 -30.00  110
 18  ω     72.00 152.00   0.50   20.00    --   95.20  15.00-120.00  160
 19  ω      6.00 105.00   0.50   20.00    --   95.20 -30.00 120.00  198
 20  ω      7.00  51.00   0.50   20.00    --   95.20 -82.00 -30.00   88
 21  ω     88.00 114.00   0.50   20.00    --   95.20 -45.00  60.00   52
 22  ω     66.00 107.00   0.50   20.00    --   95.20 -82.00-150.00   82
 23  ω     70.00 115.00   0.50   20.00    --   95.20 -82.00  90.00   90
 24  ω     15.00  51.00   0.50   20.00    --   95.20 -45.00  60.00   72
 25  ω     24.00 100.00   0.50   20.00    --   95.20 -45.00 -30.00  152
 26  ω     90.00 115.00   0.50   20.00    --   95.20 -82.00-180.00   50
 27  ω     13.00  91.00   0.50   20.00    --   95.20 -61.00 -90.00  156
 28  ω    135.00 176.00   0.50   20.00    --   95.20  30.00-120.00   82
 29  ω     84.00 110.00   0.50   20.00    --   95.20 -82.00  30.00   52
 30  ω     70.00 103.00   0.50   20.00    --   95.20 -30.00-150.00   66
 31  ω      8.00  42.00   0.50   20.00    --   95.20 -30.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0236928000
_diffrn_orient_matrix_UB_12      -0.0072431000
_diffrn_orient_matrix_UB_13      0.0719236000
_diffrn_orient_matrix_UB_21      -0.0793684000
_diffrn_orient_matrix_UB_22      -0.0715634000
_diffrn_orient_matrix_UB_23      -0.0228502000
_diffrn_orient_matrix_UB_31      0.0684582000
_diffrn_orient_matrix_UB_32      -0.0634220000
_diffrn_orient_matrix_UB_33      -0.0122603000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16196
_reflns_number_total             20085
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         20085
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.328
_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)+(0.1131P)²+6.1419P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2269
_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. Rigid bond restraints
 C27, C28, F13, C89, F24, C105, F22, C105, F15, C89, F23, C105
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F27) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F30)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(C104) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F15) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(F12) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C80) \\sim Ueq:
with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(C76)=Sof(C81)=Sof(H81)=Sof(C80)=Sof(H80)=Sof(C79)=Sof(H79)=Sof(C78)=
 Sof(H78)=Sof(C77)=Sof(H77)=1-FVAR(1)
 Sof(C70)=Sof(C75)=Sof(H75)=Sof(C74)=Sof(H74)=Sof(C73)=Sof(H73)=Sof(C72)=
 Sof(H72)=Sof(C71)=Sof(H71)=FVAR(1)
 Fixed Sof: S1(0.6) S2(0.4) F10(0.6) F8(0.6) F12(0.6) F25(0.6) F30(0.6)
 F28(0.6) F27(0.4) F9(0.4) F7(0.4) F11(0.4) F26(0.4) F29(0.4)
5.a Ternary CH refined with riding coordinates:
 C68(H68), C53(H53), C65(H65), C56(H56), C30(H30), C42(H42), C39(H39), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C19(H19A,H19B), C18(H18A,H18B)
5.c Aromatic/amide H refined with riding coordinates:
 C91(H91), C107(H107), C111(H111), C93(H93), C95(H95), C99(H99), C83(H83),
 C87(H87), C60(H60), C103(H103), C109(H109), C85(H85), C101(H101), C11(H11),
 C50(H50), C62(H62), C61(H61), C22(H22), C23(H23), C10(H10), C8(H8), C24(H24),
 C12(H12), C48(H48), C49(H49), C36(H36), C9(H9), C34(H34), C35(H35), C75(H75),
 C74(H74), C73(H73), C72(H72), C71(H71), C81(H81), C80(H80), C79(H79), C78(H78),
  C77(H77)
5.d Fitted hexagon refined as free rotating group:
 C70(C75,C74,C73,C72,C71), C76(C81,C80,C79,C78,C77)
5.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C66(H66A,H66B,H66C), C55(H55A,H55B,H55C), C31(H31A,H31B,
 H31C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C64(H64A,H64B,H64C), C69(H69A,
 H69B,H69C), C17(H17A,H17B,H17C), C67(H67A,H67B,H67C), C16(H16A,H16B,H16C),
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C26(H26A,
 H26B,H26C)
;
_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 0.35675(6) 0.65044(5) 0.21943(4) 0.0434(2) Uani 1 1 d . . . . .
P2 P 0.34016(5) 0.83621(5) 0.22131(5) 0.0431(2) Uani 1 1 d . . . . .
S1 S 0.31257(12) 0.61925(10) 0.10978(7) 0.0497(4) Uani 0.6 1 d . . P A 1
F18 F 0.83852(15) -0.05675(12) 0.09705(11) 0.0561(5) Uani 1 1 d . . . . .
O1 O 0.63108(14) 0.84754(13) 0.22042(10) 0.0386(5) Uani 1 1 d . . . . .
F16 F 0.71761(14) 0.00398(13) 0.09953(13) 0.0653(6) Uani 1 1 d . . . . .
O2 O 0.65585(14) 0.75467(14) 0.28107(11) 0.0438(5) Uani 1 1 d . . . . .
F21 F 1.03818(18) 0.27600(16) 0.10767(15) 0.0745(7) Uani 1 1 d . . . . .
F20 F 1.13160(14) 0.20521(19) 0.15955(14) 0.0761(7) Uani 1 1 d . . . . .
S2 S 0.26444(18) 0.64614(13) 0.12629(11) 0.0480(5) Uani 0.4 1 d . . P A 2
N4 N 0.46460(16) 0.95035(14) 0.16606(11) 0.0322(5) Uani 1 1 d . . . . .
F17 F 0.8018(2) -0.03025(13) 0.18536(12) 0.0795(8) Uani 1 1 d . . . . .
N3 N 0.48095(16) 0.83411(14) 0.09934(11) 0.0316(5) Uani 1 1 d . . . . .
F2 F 0.6703(2) 0.42787(16) 0.44455(12) 0.0816(8) Uani 1 1 d . . . . .
F19 F 1.0385(2) 0.14790(18) 0.06308(13) 0.0837(8) Uani 1 1 d . . . . .
F5 F 1.0314(2) 0.66839(15) 0.42933(13) 0.0898(9) Uani 1 1 d . . . . .
F3 F 0.6787(2) 0.30687(19) 0.45735(13) 0.0911(10) Uani 1 1 d . . . . .
F4 F 0.9454(2) 0.60164(17) 0.46416(14) 0.0956(10) Uani 1 1 d . . . . .
C5 C 0.50143(17) 0.75558(16) 0.21467(12) 0.0255(5) Uani 1 1 d . . . . .
F10 F 0.5320(4) 0.3084(3) 0.1327(3) 0.0709(16) Uani 0.6 1 d . U P B 1
F6 F 1.0792(2) 0.5694(2) 0.47204(15) 0.1091(12) Uani 1 1 d . . . . .
F1 F 0.54878(19) 0.3421(2) 0.40728(14) 0.0983(10) Uani 1 1 d . . . . .
F14 F 0.9787(2) 0.5781(2) 0.19028(15) 0.0974(9) Uani 1 1 d . U . . .
C13 C 0.60345(18) 0.79010(16) 0.23688(12) 0.0287(5) Uani 1 1 d . . . . .
N1 N 0.26697(18) 0.6882(2) 0.32597(17) 0.0559(8) Uani 1 1 d . . . . .
C4 C 0.45867(18) 0.86671(17) 0.15432(13) 0.0301(5) Uani 1 1 d . . . . .
C91 C 0.95991(18) 0.24009(17) 0.20101(14) 0.0325(6) Uani 1 1 d . . . . .
H91 H 0.9951 0.2933 0.2153 0.039 Uiso 1 1 calc R U . . .
F13 F 0.8829(3) 0.47044(19) 0.13239(13) 0.1014(8) Uani 1 1 d . U . . .
C106 C 0.77408(19) 0.28967(16) 0.29417(13) 0.0306(5) Uani 1 1 d . . . . .
F8 F 0.5395(3) 0.1791(3) 0.1252(2) 0.0650(12) Uani 0.6 1 d . U P B 1
C107 C 0.7502(2) 0.31638(17) 0.35167(14) 0.0351(6) Uani 1 1 d . . . . .
H107 H 0.7986 0.3321 0.3934 0.042 Uiso 1 1 calc R U . . .
C111 C 0.69910(19) 0.26962(17) 0.23431(14) 0.0320(6) Uani 1 1 d . . . . .
H111 H 0.7117 0.2519 0.1937 0.038 Uiso 1 1 calc R U . . .
C90 C 0.89519(18) 0.22503(17) 0.23187(13) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.19908(18) 0.7975(2) 0.30214(18) 0.0572(9) Uani 1 1 d . . . . .
C94 C 0.8627(2) 0.08404(17) 0.15888(14) 0.0339(6) Uani 1 1 d . . . . .
C82 C 0.91345(19) 0.38841(17) 0.30066(14) 0.0324(6) Uani 1 1 d . . . . .
C59 C 0.4954(2) 1.05147(18) 0.27490(14) 0.0343(6) Uani 1 1 d . . . . .
C3 C 0.43531(18) 0.81631(17) 0.19532(13) 0.0306(6) Uani 1 1 d . . . . .
C93 C 0.9257(2) 0.10076(18) 0.12810(14) 0.0352(6) Uani 1 1 d . . . . .
H93 H 0.9352 0.0596 0.0932 0.042 Uiso 1 1 calc R U . . .
C95 C 0.84790(19) 0.14443(17) 0.20933(13) 0.0320(6) Uani 1 1 d . . . . .
H95 H 0.8041 0.1306 0.2293 0.038 Uiso 1 1 calc R U . . .
C110 C 0.6074(2) 0.27485(18) 0.23255(15) 0.0363(6) Uani 1 1 d . . . . .
C68 C 0.5910(2) 1.02399(18) 0.30244(14) 0.0347(6) Uani 1 1 d . . . . .
H68 H 0.5870 0.9625 0.2841 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4750(2) 0.68152(18) 0.22393(13) 0.0342(6) Uani 1 1 d . . . . .
F12 F 0.4466(4) 0.2426(4) 0.1686(3) 0.0770(14) Uani 0.6 1 d . U P B 1
C7 C 0.5381(2) 0.61672(17) 0.23852(15) 0.0373(6) Uani 1 1 d . . . . .
C92 C 0.97453(19) 0.17979(19) 0.15009(14) 0.0352(6) Uani 1 1 d . . . . .
C108 C 0.6581(2) 0.32082(19) 0.35014(16) 0.0386(6) Uani 1 1 d . . . . .
C84 C 0.9181(2) 0.50137(19) 0.24807(16) 0.0403(7) Uani 1 1 d . . . . .
F24 F 1.2386(2) 0.3511(2) 0.4736(2) 0.1104(9) Uani 1 1 d . U . . .
C99 C 0.9206(2) 0.20916(18) 0.39081(15) 0.0395(7) Uani 1 1 d . . . . .
H99 H 0.8555 0.1939 0.3792 0.047 Uiso 1 1 calc R U . . .
C83 C 0.8969(2) 0.41813(18) 0.24404(15) 0.0352(6) Uani 1 1 d . . . . .
H83 H 0.8703 0.3802 0.2016 0.042 Uiso 1 1 calc R U . . .
C98 C 0.9514(2) 0.26163(17) 0.35875(14) 0.0341(6) Uani 1 1 d . . . . .
C46 C 0.4589(2) 0.74987(18) 0.05710(14) 0.0363(6) Uani 1 1 d . . . . .
C44 C 0.5263(2) 0.90043(18) 0.08136(14) 0.0354(6) Uani 1 1 d . . . . .
H44A H 0.5061 0.8923 0.0327 0.042 Uiso 1 1 calc R U . . .
H44B H 0.5951 0.9029 0.0986 0.042 Uiso 1 1 calc R U . . .
C58 C 0.43389(19) 1.01318(18) 0.21119(14) 0.0330(6) Uani 1 1 d . . . . .
C87 C 0.9496(2) 0.44811(18) 0.36130(15) 0.0374(6) Uani 1 1 d . . . . .
H87 H 0.9615 0.4309 0.4012 0.045 Uiso 1 1 calc R U . . .
C45 C 0.4927(2) 0.97799(18) 0.11490(14) 0.0362(6) Uani 1 1 d . . . . .
H45A H 0.5433 1.0247 0.1351 0.043 Uiso 1 1 calc R U . . .
H45B H 0.4393 0.9951 0.0833 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5319(2) 0.70308(19) 0.04837(14) 0.0387(6) Uani 1 1 d . . . . .
C60 C 0.4665(2) 1.1183(2) 0.31269(16) 0.0408(7) Uani 1 1 d . . . . .
H60 H 0.5065 1.1455 0.3561 0.049 Uiso 1 1 calc R U . . .
F23 F 1.2644(2) 0.2304(2) 0.4787(2) 0.1206(10) Uani 1 1 d . U . . .
C103 C 1.0482(2) 0.2810(2) 0.37762(15) 0.0393(6) Uani 1 1 d . . . . .
H103 H 1.0721 0.3167 0.3570 0.047 Uiso 1 1 calc R U . . .
C109 C 0.5853(2) 0.29964(19) 0.29018(16) 0.0401(7) Uani 1 1 d . . . . .
H109 H 0.5223 0.3021 0.2889 0.048 Uiso 1 1 calc R U . . .
C47 C 0.3653(2) 0.7207(2) 0.01901(16) 0.0434(7) Uani 1 1 d . . . . .
C86 C 0.9689(2) 0.53194(19) 0.36543(16) 0.0398(7) Uani 1 1 d . . . . .
C85 C 0.9537(2) 0.55946(18) 0.30897(17) 0.0401(7) Uani 1 1 d . . . . .
H85 H 0.9672 0.6166 0.3116 0.048 Uiso 1 1 calc R U . . .
F25 F 1.0048(4) 0.1080(4) 0.5230(3) 0.0846(15) Uani 0.6 1 d . U P C 1
C63 C 0.3473(2) 1.0413(2) 0.18463(16) 0.0394(7) Uani 1 1 d . . . . .
C14 C 0.7557(2) 0.7837(2) 0.31792(15) 0.0406(7) Uani 1 1 d . . . . .
C102 C 1.1103(2) 0.2501(2) 0.42536(16) 0.0451(7) Uani 1 1 d . . . . .
C53 C 0.6336(2) 0.7381(2) 0.07568(15) 0.0411(7) Uani 1 1 d . . . . .
H53 H 0.6415 0.7882 0.1134 0.049 Uiso 1 1 calc R U . . .
C113 C 0.5318(2) 0.2533(2) 0.16653(17) 0.0452(7) Uani 1 1 d . . . . .
F30 F 0.8661(3) 0.1571(3) 0.4915(2) 0.0660(10) Uani 0.6 1 d . U P C 1
C1 C 0.32230(19) 0.7505(2) 0.25138(17) 0.0424(7) Uani 1 1 d . . . . .
C65 C 0.2834(2) 1.0060(2) 0.11398(17) 0.0447(7) Uani 1 1 d . . . . .
H65 H 0.3112 0.9577 0.0931 0.054 Uiso 1 1 calc R U . . .
C100 C 0.9825(2) 0.1782(2) 0.43951(17) 0.0474(8) Uani 1 1 d . . . . .
C56 C 0.2869(2) 0.7764(2) 0.01671(16) 0.0451(7) Uani 1 1 d . . . . .
H56 H 0.2953 0.8092 0.0630 0.054 Uiso 1 1 calc R U . . .
C96 C 0.8062(2) 0.00084(19) 0.13611(16) 0.0433(7) Uani 1 1 d . . . . .
C2 C 0.2651(2) 0.7477(2) 0.2921(2) 0.0511(9) Uani 1 1 d . . . . .
C97 C 1.0451(2) 0.2015(2) 0.12004(17) 0.0449(7) Uani 1 1 d . . . . .
C101 C 1.0777(2) 0.1982(2) 0.45680(17) 0.0487(8) Uani 1 1 d . . . . .
H101 H 1.1200 0.1768 0.4895 0.058 Uiso 1 1 calc R U . . .
F22 F 1.2394(2) 0.2662(3) 0.39088(19) 0.1223(9) Uani 1 1 d . U . . .
C20 C 0.3461(2) 0.6471(2) 0.35644(19) 0.0513(9) Uani 1 1 d . . . . .
F28 F 0.9001(3) 0.0524(3) 0.4340(2) 0.0709(10) Uani 0.6 1 d . U P C 1
C11 C 0.5767(3) 0.5760(2) 0.19210(17) 0.0481(8) Uani 1 1 d . . . . .
H11 H 0.5625 0.5891 0.1504 0.058 Uiso 1 1 calc R U . . .
C30 C 0.4415(2) 0.7889(2) 0.42097(17) 0.0495(8) Uani 1 1 d . . . . .
H30 H 0.3884 0.8077 0.3894 0.059 Uiso 1 1 calc R U . . .
C57 C 0.2930(2) 0.8375(2) -0.02476(18) 0.0511(8) Uani 1 1 d . . . . .
H57A H 0.3536 0.8717 -0.0050 0.077 Uiso 1 1 calc R U . . .
H57B H 0.2430 0.8735 -0.0257 0.077 Uiso 1 1 calc R U . . .
H57C H 0.2864 0.8064 -0.0701 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4254(2) 0.6953(2) 0.40478(17) 0.0468(8) Uani 1 1 d . . . . .
C112 C 0.6385(3) 0.3493(2) 0.41421(18) 0.0505(8) Uani 1 1 d . . . . .
C50 C 0.5078(3) 0.6229(2) 0.00648(17) 0.0510(8) Uani 1 1 d . . . . .
H50 H 0.5557 0.5895 0.0008 0.061 Uiso 1 1 calc R U . . .
C62 C 0.3224(2) 1.1078(2) 0.22524(18) 0.0471(8) Uani 1 1 d . . . . .
H62 H 0.2637 1.1273 0.2090 0.057 Uiso 1 1 calc R U . . .
C61 C 0.3803(2) 1.1459(2) 0.28821(18) 0.0475(8) Uani 1 1 d . . . . .
H61 H 0.3616 1.1912 0.3150 0.057 Uiso 1 1 calc R U . . .
C37 C 0.0978(2) 0.8597(3) 0.2189(2) 0.0580(10) Uani 1 1 d . . . . .
C22 C 0.4923(3) 0.6530(3) 0.44102(18) 0.0538(9) Uani 1 1 d . . . . .
H22 H 0.5471 0.6838 0.4740 0.065 Uiso 1 1 calc R U . . .
C66 C 0.2762(3) 1.0703(2) 0.07366(18) 0.0513(8) Uani 1 1 d . . . . .
H66A H 0.2481 1.1179 0.0927 0.077 Uiso 1 1 calc R U . . .
H66B H 0.2373 1.0450 0.0276 0.077 Uiso 1 1 calc R U . . .
H66C H 0.3387 1.0891 0.0748 0.077 Uiso 1 1 calc R U . . .
C32 C 0.1691(2) 0.8695(3) 0.2795(2) 0.0563(10) Uani 1 1 d . . . . .
F15 F 0.8392(3) 0.5788(3) 0.1771(2) 0.1326(12) Uani 1 1 d . U . . .
C33 C 0.2028(3) 0.9476(3) 0.3250(2) 0.0602(11) Uani 1 1 d . . . . .
C23 C 0.4803(3) 0.5678(3) 0.4298(2) 0.0609(11) Uani 1 1 d . . . . .
H23 H 0.5260 0.5404 0.4553 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6560(3) 0.4956(2) 0.2655(2) 0.0586(10) Uani 1 1 d . . . . .
H10 H 0.6982 0.4559 0.2755 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5543(3) 0.5922(2) 0.29677(19) 0.0550(9) Uani 1 1 d . . . . .
H8 H 0.5242 0.6163 0.3276 0.066 Uiso 1 1 calc R U . . .
C88 C 1.0066(3) 0.5926(2) 0.4325(2) 0.0577(9) Uani 1 1 d . . . . .
C89 C 0.9044(3) 0.5302(2) 0.1871(2) 0.0671(9) Uani 1 1 d . U . . .
C55 C 0.1888(2) 0.7291(3) -0.01278(18) 0.0554(9) Uani 1 1 d . . . . .
H55A H 0.1759 0.7033 -0.0601 0.083 Uiso 1 1 calc R U . . .
H55B H 0.1429 0.7680 -0.0072 0.083 Uiso 1 1 calc R U . . .
H55C H 0.1847 0.6859 0.0101 0.083 Uiso 1 1 calc R U . . .
C31 C 0.5310(2) 0.8188(3) 0.41103(19) 0.0549(9) Uani 1 1 d . . . . .
H31A H 0.5844 0.7990 0.4397 0.082 Uiso 1 1 calc R U . . .
H31B H 0.5392 0.8798 0.4224 0.082 Uiso 1 1 calc R U . . .
H31C H 0.5270 0.7969 0.3646 0.082 Uiso 1 1 calc R U . . .
C24 C 0.4021(3) 0.5225(3) 0.3816(2) 0.0647(11) Uani 1 1 d . . . . .
H24 H 0.3948 0.4637 0.3741 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6363(3) 0.5159(2) 0.2061(2) 0.0605(10) Uani 1 1 d . . . . .
H12 H 0.6635 0.4889 0.1743 0.073 Uiso 1 1 calc R U . . .
C48 C 0.3464(3) 0.6398(2) -0.02174(19) 0.0591(10) Uani 1 1 d . . . . .
H48 H 0.2835 0.6180 -0.0466 0.071 Uiso 1 1 calc R U . . .
C52 C 0.6616(3) 0.7659(3) 0.0212(2) 0.0605(10) Uani 1 1 d . . . . .
H52A H 0.6567 0.7172 -0.0154 0.091 Uiso 1 1 calc R U . . .
H52B H 0.7260 0.7928 0.0398 0.091 Uiso 1 1 calc R U . . .
H52C H 0.6198 0.8054 0.0047 0.091 Uiso 1 1 calc R U . . .
C54 C 0.6987(2) 0.6768(2) 0.10102(19) 0.0500(8) Uani 1 1 d . . . . .
H54A H 0.6833 0.6611 0.1372 0.075 Uiso 1 1 calc R U . . .
H54B H 0.7634 0.7027 0.1174 0.075 Uiso 1 1 calc R U . . .
H54C H 0.6914 0.6269 0.0648 0.075 Uiso 1 1 calc R U . . .
C49 C 0.4157(3) 0.5910(2) -0.0270(2) 0.0607(10) Uani 1 1 d . . . . .
H49 H 0.4007 0.5352 -0.0535 0.073 Uiso 1 1 calc R U . . .
B1 B 0.8830(2) 0.29160(19) 0.29627(15) 0.0310(6) Uani 1 1 d . . . . .
C25 C 0.3332(3) 0.5605(3) 0.3435(2) 0.0638(11) Uani 1 1 d . . . . .
C64 C 0.1862(2) 0.9741(3) 0.1114(2) 0.0621(10) Uani 1 1 d . . . . .
H64A H 0.1918 0.9335 0.1380 0.093 Uiso 1 1 calc R U . . .
H64B H 0.1486 0.9475 0.0653 0.093 Uiso 1 1 calc R U . . .
H64C H 0.1559 1.0209 0.1293 0.093 Uiso 1 1 calc R U . . .
C36 C 0.0624(3) 0.9324(3) 0.2045(2) 0.0658(12) Uani 1 1 d . . . . .
H36 H 0.0137 0.9282 0.1639 0.079 Uiso 1 1 calc R U . . .
C69 C 0.6632(3) 1.0662(3) 0.2818(2) 0.0607(10) Uani 1 1 d . . . . .
H69A H 0.6433 1.0541 0.2333 0.091 Uiso 1 1 calc R U . . .
H69B H 0.7234 1.0452 0.2981 0.091 Uiso 1 1 calc R U . . .
H69C H 0.6696 1.1265 0.3007 0.091 Uiso 1 1 calc R U . . .
C9 C 0.6141(3) 0.5329(2) 0.3105(2) 0.0615(10) Uani 1 1 d . . . . .
H9 H 0.6263 0.5179 0.3513 0.074 Uiso 1 1 calc R U . . .
C34 C 0.1656(3) 1.0175(3) 0.3069(2) 0.0668(11) Uani 1 1 d . . . . .
H34 H 0.1885 1.0713 0.3360 0.080 Uiso 1 1 calc R U . . .
C17 C 0.7622(3) 0.8680(2) 0.36319(18) 0.0535(9) Uani 1 1 d . . . . .
H17A H 0.7441 0.9085 0.3368 0.080 Uiso 1 1 calc R U . . .
H17B H 0.8265 0.8845 0.3932 0.080 Uiso 1 1 calc R U . . .
H17C H 0.7203 0.8663 0.3892 0.080 Uiso 1 1 calc R U . . .
C42 C 0.2751(3) 0.9580(3) 0.3925(2) 0.0633(11) Uani 1 1 d . . . . .
H42 H 0.2867 0.9010 0.3984 0.076 Uiso 1 1 calc R U . . .
C67 C 0.6251(3) 1.0431(3) 0.37848(18) 0.0578(9) Uani 1 1 d . . . . .
H67A H 0.6382 1.1035 0.3974 0.087 Uiso 1 1 calc R U . . .
H67B H 0.6821 1.0170 0.3934 0.087 Uiso 1 1 calc R U . . .
H67C H 0.5768 1.0212 0.3932 0.087 Uiso 1 1 calc R U . . .
C105 C 1.2121(3) 0.2743(3) 0.4428(2) 0.0699(8) Uani 1 1 d . U . . .
C39 C 0.0583(3) 0.7759(3) 0.1710(2) 0.0645(11) Uani 1 1 d . . . . .
H39 H 0.0888 0.7325 0.1923 0.077 Uiso 1 1 calc R U . . .
C19 C 0.1476(3) 0.7681(3) 0.3412(3) 0.0711(13) Uani 1 1 d . . . . .
H19A H 0.0812 0.7504 0.3144 0.085 Uiso 1 1 calc R U . . .
H19B H 0.1514 0.8122 0.3814 0.085 Uiso 1 1 calc R U . . .
C104 C 0.9442(3) 0.1246(3) 0.4735(2) 0.0611(9) Uani 1 1 d . U . . .
C35 C 0.0958(3) 1.0092(3) 0.2470(3) 0.0709(13) Uani 1 1 d . . . . .
H35 H 0.0709 1.0572 0.2354 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8122(3) 0.7816(4) 0.2725(2) 0.0819(16) Uani 1 1 d . . . . .
H16A H 0.8024 0.7257 0.2425 0.123 Uiso 1 1 calc R U . . .
H16B H 0.8785 0.7954 0.2988 0.123 Uiso 1 1 calc R U . . .
H16C H 0.7928 0.8222 0.2464 0.123 Uiso 1 1 calc R U . . .
C15 C 0.7828(3) 0.7199(3) 0.3580(2) 0.0748(13) Uani 1 1 d . . . . .
H15A H 0.7443 0.7214 0.3867 0.112 Uiso 1 1 calc R U . . .
H15B H 0.8487 0.7329 0.3853 0.112 Uiso 1 1 calc R U . . .
H15C H 0.7729 0.6642 0.3277 0.112 Uiso 1 1 calc R U . . .
C29 C 0.4404(4) 0.8282(3) 0.4906(2) 0.0831(15) Uani 1 1 d . . . . .
H29A H 0.3795 0.8126 0.4939 0.125 Uiso 1 1 calc R U . . .
H29B H 0.4514 0.8889 0.4999 0.125 Uiso 1 1 calc R U . . .
H29C H 0.4894 0.8084 0.5227 0.125 Uiso 1 1 calc R U . . .
C27 C 0.2491(4) 0.5058(3) 0.2898(3) 0.0843(12) Uani 1 1 d . U . . .
H27 H 0.2117 0.5428 0.2644 0.101 Uiso 1 1 calc R U . . .
C41 C 0.2407(4) 1.0030(4) 0.4486(3) 0.0886(16) Uani 1 1 d . . . . .
H41A H 0.2318 1.0602 0.4457 0.133 Uiso 1 1 calc R U . . .
H41B H 0.2869 1.0039 0.4915 0.133 Uiso 1 1 calc R U . . .
H41C H 0.1813 0.9738 0.4447 0.133 Uiso 1 1 calc R U . . .
C43 C 0.3674(3) 1.0016(4) 0.3962(3) 0.0835(15) Uani 1 1 d . . . . .
H43A H 0.3884 0.9705 0.3604 0.125 Uiso 1 1 calc R U . . .
H43B H 0.4143 1.0042 0.4391 0.125 Uiso 1 1 calc R U . . .
H43C H 0.3586 1.0582 0.3914 0.125 Uiso 1 1 calc R U . . .
C40 C 0.0788(3) 0.7664(4) 0.1062(2) 0.0826(15) Uani 1 1 d . . . . .
H40A H 0.0470 0.8063 0.0831 0.124 Uiso 1 1 calc R U . . .
H40B H 0.0565 0.7097 0.0782 0.124 Uiso 1 1 calc R U . . .
H40C H 0.1462 0.7770 0.1156 0.124 Uiso 1 1 calc R U . . .
C18 C 0.1961(3) 0.6961(3) 0.3590(3) 0.0703(11) Uani 1 1 d . U . . .
H18A H 0.2254 0.7072 0.4077 0.084 Uiso 1 1 calc R U . . .
H18B H 0.1518 0.6448 0.3429 0.084 Uiso 1 1 calc R U . . .
C38 C -0.0473(3) 0.7583(3) 0.1556(3) 0.0836(14) Uani 1 1 d . U . . .
H38A H -0.0613 0.7652 0.1971 0.125 Uiso 1 1 calc R U . . .
H38B H -0.0687 0.7012 0.1282 0.125 Uiso 1 1 calc R U . . .
H38C H -0.0794 0.7973 0.1315 0.125 Uiso 1 1 calc R U . . .
C28 C 0.2758(4) 0.4394(3) 0.2406(3) 0.0981(15) Uani 1 1 d . U . . .
H28A H 0.3189 0.4649 0.2234 0.147 Uiso 1 1 calc R U . . .
H28B H 0.2196 0.4122 0.2037 0.147 Uiso 1 1 calc R U . . .
H28C H 0.3060 0.3979 0.2626 0.147 Uiso 1 1 calc R U . . .
C26 C 0.1854(4) 0.4678(4) 0.3227(4) 0.1108(19) Uani 1 1 d . U . . .
H26A H 0.2188 0.4288 0.3463 0.166 Uiso 1 1 calc R U . . .
H26B H 0.1281 0.4382 0.2883 0.166 Uiso 1 1 calc R U . . .
H26C H 0.1695 0.5126 0.3541 0.166 Uiso 1 1 calc R U . . .
C70 C 0.2220(3) 0.5377(3) 0.0862(3) 0.0335(19) Uani 0.554(6) 1 d G . P A 1
C75 C 0.1456(4) 0.5464(3) 0.1085(3) 0.069(2) Uani 0.554(6) 1 d G . P A 1
H75 H 0.1434 0.5958 0.1400 0.083 Uiso 0.554(6) 1 calc R U P A 1
C74 C 0.0724(3) 0.4828(4) 0.0847(3) 0.090(3) Uani 0.554(6) 1 d G . P A 1
H74 H 0.0202 0.4887 0.0999 0.108 Uiso 0.554(6) 1 calc R U P A 1
C73 C 0.0755(4) 0.4106(3) 0.0385(3) 0.081(3) Uani 0.554(6) 1 d G . P A 1
H73 H 0.0255 0.3671 0.0222 0.097 Uiso 0.554(6) 1 calc R U P A 1
C72 C 0.1519(5) 0.4019(3) 0.0162(3) 0.098(3) Uani 0.554(6) 1 d G U P A 1
H72 H 0.1541 0.3525 -0.0153 0.117 Uiso 0.554(6) 1 calc R U P A 1
C71 C 0.2252(4) 0.4655(3) 0.0400(3) 0.083(3) Uani 0.554(6) 1 d G U P A 1
H71 H 0.2774 0.4596 0.0248 0.100 Uiso 0.554(6) 1 calc R U P A 1
C76 C 0.2357(5) 0.5377(3) 0.1000(4) 0.060(5) Uani 0.446(6) 1 d G . P A 2
C81 C 0.1424(4) 0.5050(4) 0.0725(4) 0.075(3) Uani 0.446(6) 1 d G . P A 2
H81 H 0.0950 0.5412 0.0681 0.091 Uiso 0.446(6) 1 calc R U P A 2
C80 C 0.1185(5) 0.4193(5) 0.0516(4) 0.089(4) Uani 0.446(6) 1 d G U P A 2
H80 H 0.0547 0.3969 0.0328 0.107 Uiso 0.446(6) 1 calc R U P A 2
C79 C 0.1878(7) 0.3662(3) 0.0580(4) 0.096(5) Uani 0.446(6) 1 d G . P A 2
H79 H 0.1715 0.3076 0.0436 0.115 Uiso 0.446(6) 1 calc R U P A 2
C78 C 0.2811(6) 0.3989(4) 0.0854(4) 0.094(4) Uani 0.446(6) 1 d G . P A 2
H78 H 0.3286 0.3626 0.0898 0.113 Uiso 0.446(6) 1 calc R U P A 2
C77 C 0.3051(4) 0.4846(4) 0.1064(4) 0.069(3) Uani 0.446(6) 1 d G . P A 2
H77 H 0.3689 0.5069 0.1252 0.082 Uiso 0.446(6) 1 calc R U P A 2
F27 F 0.9655(11) 0.0454(9) 0.4485(7) 0.157(5) Uani 0.4 1 d . U P C 2
F9 F 0.5553(6) 0.2808(6) 0.1217(4) 0.066(2) Uani 0.4 1 d . U P B 2
F7 F 0.5093(6) 0.1752(5) 0.1455(4) 0.077(2) Uani 0.4 1 d . U P B 2
F11 F 0.4536(5) 0.2856(5) 0.1705(4) 0.072(2) Uani 0.4 1 d . U P B 2
F26 F 0.9864(4) 0.1415(4) 0.5397(3) 0.0569(15) Uani 0.4 1 d . U P C 2
F29 F 0.8641(9) 0.1140(8) 0.4600(6) 0.129(4) Uani 0.4 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 2.2124(16) . ?
P1 S2 2.072(2) . ?
P1 C6 1.818(3) . ?
P1 C1 1.808(4) . ?
P2 C3 1.723(3) . ?
P2 C1 1.752(3) . ?
S1 C70 1.763(4) . ?
F18 C96 1.340(4) . ?
O1 C13 1.204(3) . ?
F16 C96 1.345(4) . ?
O2 C13 1.320(3) . ?
O2 C14 1.481(3) . ?
F21 C97 1.330(4) . ?
F20 C97 1.320(4) . ?
S2 C76 1.756(5) . ?
N4 C4 1.349(4) . ?
N4 C58 1.455(4) . ?
N4 C45 1.476(3) . ?
F17 C96 1.320(4) . ?
N3 C4 1.348(4) . ?
N3 C46 1.450(4) . ?
N3 C44 1.473(3) . ?
F2 C112 1.318(4) . ?
F19 C97 1.326(4) . ?
F5 C88 1.328(4) . ?
F3 C112 1.322(4) . ?
F4 C88 1.314(5) . ?
C5 C13 1.519(4) . ?
C5 C3 1.487(4) . ?
C5 C6 1.363(4) . ?
F10 C113 1.309(6) . ?
F6 C88 1.307(5) . ?
F1 C112 1.321(4) . ?
F14 C89 1.334(5) . ?
N1 C2 1.366(4) . ?
N1 C20 1.458(4) . ?
N1 C18 1.465(5) . ?
C4 C3 1.473(3) . ?
C91 H91 0.9500 . ?
C91 C90 1.400(4) . ?
C91 C92 1.394(4) . ?
F13 C89 1.307(5) . ?
C106 C107 1.395(4) . ?
C106 C111 1.405(4) . ?
C106 B1 1.639(4) . ?
F8 C113 1.381(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.392(4) . ?
C111 H111 0.9500 . ?
C111 C110 1.385(4) . ?
C90 C95 1.402(4) . ?
C90 B1 1.641(4) . ?
N2 C2 1.357(5) . ?
N2 C32 1.436(4) . ?
N2 C19 1.472(4) . ?
C94 C93 1.385(4) . ?
C94 C95 1.389(4) . ?
C94 C96 1.495(4) . ?
C82 C83 1.398(4) . ?
C82 C87 1.396(4) . ?
C82 B1 1.634(4) . ?
C59 C68 1.519(4) . ?
C59 C58 1.402(4) . ?
C59 C60 1.391(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.389(4) . ?
C95 H95 0.9500 . ?
C110 C109 1.381(4) . ?
C110 C113 1.498(4) . ?
C68 H68 1.0000 . ?
C68 C69 1.520(5) . ?
C68 C67 1.535(5) . ?
C6 C7 1.490(4) . ?
F12 C113 1.316(6) . ?
C7 C11 1.380(4) . ?
C7 C8 1.384(4) . ?
C92 C97 1.495(4) . ?
C108 C109 1.391(5) . ?
C108 C112 1.497(4) . ?
C84 C83 1.388(4) . ?
C84 C85 1.387(5) . ?
C84 C89 1.483(5) . ?
F24 C105 1.283(6) . ?
C99 H99 0.9500 . ?
C99 C98 1.394(4) . ?
C99 C100 1.398(4) . ?
C83 H83 0.9500 . ?
C98 C103 1.400(4) . ?
C98 B1 1.637(4) . ?
C46 C51 1.409(5) . ?
C46 C47 1.408(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.514(4) . ?
C58 C63 1.407(4) . ?
C87 H87 0.9500 . ?
C87 C86 1.392(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C51 C53 1.512(4) . ?
C51 C50 1.393(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.389(5) . ?
F23 C105 1.305(5) . ?
C103 H103 0.9500 . ?
C103 C102 1.387(4) . ?
C109 H109 0.9500 . ?
C47 C56 1.527(5) . ?
C47 C48 1.393(5) . ?
C86 C85 1.376(5) . ?
C86 C88 1.501(5) . ?
C85 H85 0.9500 . ?
F25 C104 1.281(6) . ?
C63 C65 1.514(4) . ?
C63 C62 1.389(5) . ?
C14 C17 1.496(5) . ?
C14 C16 1.498(5) . ?
C14 C15 1.520(5) . ?
C102 C101 1.389(5) . ?
C102 C105 1.488(5) . ?
C53 H53 1.0000 . ?
C53 C52 1.543(5) . ?
C53 C54 1.523(5) . ?
C113 F9 1.312(10) . ?
C113 F7 1.269(9) . ?
C113 F11 1.337(8) . ?
F30 C104 1.443(7) . ?
C1 C2 1.432(5) . ?
C65 H65 1.0000 . ?
C65 C66 1.527(4) . ?
C65 C64 1.531(5) . ?
C100 C101 1.384(5) . ?
C100 C104 1.494(5) . ?
C56 H56 1.0000 . ?
C56 C57 1.533(5) . ?
C56 C55 1.532(5) . ?
C101 H101 0.9500 . ?
F22 C105 1.309(6) . ?
C20 C21 1.401(5) . ?
C20 C25 1.396(6) . ?
F28 C104 1.320(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(5) . ?
C30 H30 1.0000 . ?
C30 C21 1.508(5) . ?
C30 C31 1.527(5) . ?
C30 C29 1.518(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C21 C22 1.403(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.381(5) . ?
C62 H62 0.9500 . ?
C62 C61 1.373(5) . ?
C61 H61 0.9500 . ?
C37 C32 1.401(6) . ?
C37 C36 1.404(5) . ?
C37 C39 1.507(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C32 C33 1.406(6) . ?
F15 C89 1.296(6) . ?
C33 C34 1.397(5) . ?
C33 C42 1.513(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(6) . ?
C10 H10 0.9500 . ?
C10 C12 1.369(6) . ?
C10 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.394(5) . ?
C12 H12 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.366(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49 H49 0.9500 . ?
C25 C27 1.530(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.365(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C9 H9 0.9500 . ?
C34 H34 0.9500 . ?
C34 C35 1.382(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C41 1.529(7) . ?
C42 C43 1.527(6) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.521(7) . ?
C39 C38 1.535(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.492(6) . ?
C104 F27 1.393(14) . ?
C104 F26 1.348(7) . ?
C104 F29 1.156(12) . ?
C35 H35 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.512(8) . ?
C27 C26 1.569(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 C75 1.3900 . ?
C70 C71 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C76 C81 1.3900 . ?
C76 C77 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C77 1.3900 . ?
C77 H77 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 S1 90.12(10) . . ?
C6 P1 S2 110.17(12) . . ?
C1 P1 S1 110.30(12) . . ?
C1 P1 S2 89.38(13) . . ?
C1 P1 C6 100.37(13) . . ?
C3 P2 C1 103.69(14) . . ?
C70 S1 P1 102.7(2) . . ?
C13 O2 C14 123.1(2) . . ?
C76 S2 P1 96.8(3) . . ?
C4 N4 C58 131.7(2) . . ?
C4 N4 C45 110.8(2) . . ?
C58 N4 C45 116.5(2) . . ?
C4 N3 C46 129.0(2) . . ?
C4 N3 C44 109.7(2) . . ?
C46 N3 C44 121.1(2) . . ?
C3 C5 C13 113.9(2) . . ?
C6 C5 C13 121.6(2) . . ?
C6 C5 C3 123.5(2) . . ?
O1 C13 O2 124.6(3) . . ?
O1 C13 C5 123.7(2) . . ?
O2 C13 C5 111.4(2) . . ?
C2 N1 C20 128.5(3) . . ?
C2 N1 C18 111.4(3) . . ?
C20 N1 C18 114.2(3) . . ?
N4 C4 C3 126.8(3) . . ?
N3 C4 N4 109.7(2) . . ?
N3 C4 C3 123.5(2) . . ?
C90 C91 H91 118.8 . . ?
C92 C91 H91 118.8 . . ?
C92 C91 C90 122.3(3) . . ?
C107 C106 C111 115.6(3) . . ?
C107 C106 B1 121.7(2) . . ?
C111 C106 B1 122.4(2) . . ?
C106 C107 H107 118.8 . . ?
C108 C107 C106 122.3(3) . . ?
C108 C107 H107 118.8 . . ?
C106 C111 H111 118.9 . . ?
C110 C111 C106 122.2(3) . . ?
C110 C111 H111 118.9 . . ?
C91 C90 C95 115.4(3) . . ?
C91 C90 B1 123.5(2) . . ?
C95 C90 B1 120.7(2) . . ?
C2 N2 C32 131.9(3) . . ?
C2 N2 C19 111.9(3) . . ?
C32 N2 C19 116.1(3) . . ?
C93 C94 C95 121.2(3) . . ?
C93 C94 C96 120.1(3) . . ?
C95 C94 C96 118.6(3) . . ?
C83 C82 B1 122.0(2) . . ?
C87 C82 C83 115.8(3) . . ?
C87 C82 B1 121.9(3) . . ?
C58 C59 C68 122.7(3) . . ?
C60 C59 C68 120.1(3) . . ?
C60 C59 C58 117.2(3) . . ?
C5 C3 P2 125.37(19) . . ?
C4 C3 P2 118.7(2) . . ?
C4 C3 C5 115.8(2) . . ?
C94 C93 H93 121.2 . . ?
C94 C93 C92 117.6(3) . . ?
C92 C93 H93 121.2 . . ?
C90 C95 H95 118.8 . . ?
C94 C95 C90 122.4(3) . . ?
C94 C95 H95 118.8 . . ?
C111 C110 C113 118.7(3) . . ?
C109 C110 C111 121.2(3) . . ?
C109 C110 C113 120.0(3) . . ?
C59 C68 H68 108.4 . . ?
C59 C68 C69 111.0(3) . . ?
C59 C68 C67 112.6(3) . . ?
C69 C68 H68 108.4 . . ?
C69 C68 C67 108.0(3) . . ?
C67 C68 H68 108.4 . . ?
C5 C6 P1 123.2(2) . . ?
C5 C6 C7 124.8(3) . . ?
C7 C6 P1 112.1(2) . . ?
C11 C7 C6 120.4(3) . . ?
C11 C7 C8 118.6(3) . . ?
C8 C7 C6 120.8(3) . . ?
C91 C92 C97 118.6(3) . . ?
C93 C92 C91 121.0(3) . . ?
C93 C92 C97 120.4(3) . . ?
C107 C108 C112 118.9(3) . . ?
C109 C108 C107 120.8(3) . . ?
C109 C108 C112 120.3(3) . . ?
C83 C84 C89 120.6(3) . . ?
C85 C84 C83 121.1(3) . . ?
C85 C84 C89 118.3(3) . . ?
C98 C99 H99 119.0 . . ?
C98 C99 C100 122.1(3) . . ?
C100 C99 H99 119.0 . . ?
C82 C83 H83 119.0 . . ?
C84 C83 C82 121.9(3) . . ?
C84 C83 H83 119.0 . . ?
C99 C98 C103 116.1(3) . . ?
C99 C98 B1 123.9(3) . . ?
C103 C98 B1 119.6(3) . . ?
C51 C46 N3 119.4(3) . . ?
C47 C46 N3 118.9(3) . . ?
C47 C46 C51 121.2(3) . . ?
N3 C44 H44A 111.3 . . ?
N3 C44 H44B 111.3 . . ?
N3 C44 C45 102.5(2) . . ?
H44A C44 H44B 109.2 . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
C59 C58 N4 119.9(2) . . ?
C59 C58 C63 122.5(3) . . ?
C63 C58 N4 117.0(3) . . ?
C82 C87 H87 118.8 . . ?
C86 C87 C82 122.3(3) . . ?
C86 C87 H87 118.8 . . ?
N4 C45 C44 102.2(2) . . ?
N4 C45 H45A 111.3 . . ?
N4 C45 H45B 111.3 . . ?
C44 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C46 C51 C53 123.7(3) . . ?
C50 C51 C46 117.7(3) . . ?
C50 C51 C53 118.3(3) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60 119.3 . . ?
C98 C103 H103 118.8 . . ?
C102 C103 C98 122.4(3) . . ?
C102 C103 H103 118.8 . . ?
C110 C109 C108 117.8(3) . . ?
C110 C109 H109 121.1 . . ?
C108 C109 H109 121.1 . . ?
C46 C47 C56 122.4(3) . . ?
C48 C47 C46 117.6(3) . . ?
C48 C47 C56 119.8(3) . . ?
C87 C86 C88 119.2(3) . . ?
C85 C86 C87 120.8(3) . . ?
C85 C86 C88 120.0(3) . . ?
C84 C85 H85 121.0 . . ?
C86 C85 C84 118.1(3) . . ?
C86 C85 H85 121.0 . . ?
C58 C63 C65 123.6(3) . . ?
C62 C63 C58 117.3(3) . . ?
C62 C63 C65 119.1(3) . . ?
O2 C14 C17 108.1(2) . . ?
O2 C14 C16 112.2(3) . . ?
O2 C14 C15 101.6(3) . . ?
C17 C14 C16 113.3(4) . . ?
C17 C14 C15 110.2(3) . . ?
C16 C14 C15 110.7(4) . . ?
C103 C102 C101 120.3(3) . . ?
C103 C102 C105 118.9(3) . . ?
C101 C102 C105 120.7(3) . . ?
C51 C53 H53 108.3 . . ?
C51 C53 C52 109.2(3) . . ?
C51 C53 C54 113.4(3) . . ?
C52 C53 H53 108.3 . . ?
C54 C53 H53 108.3 . . ?
C54 C53 C52 109.2(3) . . ?
F10 C113 F8 104.6(4) . . ?
F10 C113 C110 112.9(3) . . ?
F10 C113 F12 106.9(4) . . ?
F8 C113 C110 113.1(3) . . ?
F12 C113 F8 103.2(4) . . ?
F12 C113 C110 115.3(4) . . ?
F9 C113 C110 112.6(4) . . ?
F9 C113 F11 106.8(6) . . ?
F7 C113 C110 110.9(4) . . ?
F7 C113 F9 109.2(6) . . ?
F7 C113 F11 105.4(6) . . ?
F11 C113 C110 111.6(4) . . ?
P2 C1 P1 121.12(19) . . ?
C2 C1 P1 113.6(2) . . ?
C2 C1 P2 124.2(3) . . ?
C63 C65 H65 107.9 . . ?
C63 C65 C66 111.0(3) . . ?
C63 C65 C64 111.8(3) . . ?
C66 C65 H65 107.9 . . ?
C66 C65 C64 110.3(3) . . ?
C64 C65 H65 107.9 . . ?
C99 C100 C104 119.1(3) . . ?
C101 C100 C99 120.4(3) . . ?
C101 C100 C104 120.5(3) . . ?
C47 C56 H56 108.3 . . ?
C47 C56 C57 109.8(3) . . ?
C47 C56 C55 114.2(3) . . ?
C57 C56 H56 108.3 . . ?
C55 C56 H56 108.3 . . ?
C55 C56 C57 107.7(3) . . ?
F18 C96 F16 105.1(3) . . ?
F18 C96 C94 113.0(3) . . ?
F16 C96 C94 111.8(3) . . ?
F17 C96 F18 106.4(3) . . ?
F17 C96 F16 106.5(3) . . ?
F17 C96 C94 113.4(3) . . ?
N1 C2 C1 123.0(3) . . ?
N2 C2 N1 108.4(3) . . ?
N2 C2 C1 128.6(3) . . ?
F21 C97 C92 112.3(3) . . ?
F20 C97 F21 105.1(3) . . ?
F20 C97 F19 106.5(3) . . ?
F20 C97 C92 112.5(3) . . ?
F19 C97 F21 106.3(3) . . ?
F19 C97 C92 113.4(3) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 C102 118.7(3) . . ?
C100 C101 H101 120.7 . . ?
C21 C20 N1 119.4(3) . . ?
C25 C20 N1 117.4(3) . . ?
C25 C20 C21 122.3(3) . . ?
C7 C11 H11 119.9 . . ?
C7 C11 C12 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C21 C30 H30 107.3 . . ?
C21 C30 C31 112.1(3) . . ?
C21 C30 C29 111.1(3) . . ?
C31 C30 H30 107.3 . . ?
C29 C30 H30 107.3 . . ?
C29 C30 C31 111.4(4) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 C21 C30 124.1(3) . . ?
C20 C21 C22 117.2(4) . . ?
C22 C21 C30 118.7(3) . . ?
F2 C112 F3 105.3(3) . . ?
F2 C112 F1 106.2(3) . . ?
F2 C112 C108 112.7(3) . . ?
F3 C112 C108 112.2(3) . . ?
F1 C112 F3 106.3(3) . . ?
F1 C112 C108 113.5(3) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 C51 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C63 C62 H62 119.1 . . ?
C61 C62 C63 121.7(3) . . ?
C61 C62 H62 119.1 . . ?
C60 C61 H61 120.1 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.1 . . ?
C32 C37 C36 116.7(4) . . ?
C32 C37 C39 122.9(3) . . ?
C36 C37 C39 120.5(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.3 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C37 C32 N2 119.8(4) . . ?
C37 C32 C33 122.4(3) . . ?
C33 C32 N2 117.0(3) . . ?
C32 C33 C42 122.7(3) . . ?
C34 C33 C32 117.8(4) . . ?
C34 C33 C42 119.4(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C12 C10 H10 120.2 . . ?
C12 C10 C9 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
F5 C88 C86 112.7(3) . . ?
F4 C88 F5 105.8(3) . . ?
F4 C88 C86 112.4(3) . . ?
F6 C88 F5 107.2(4) . . ?
F6 C88 F4 105.2(4) . . ?
F6 C88 C86 112.8(3) . . ?
F14 C89 C84 112.5(3) . . ?
F13 C89 F14 107.8(4) . . ?
F13 C89 C84 114.5(3) . . ?
F15 C89 F14 102.2(4) . . ?
F15 C89 F13 105.6(4) . . ?
F15 C89 C84 113.4(4) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C24 H24 119.2 . . ?
C23 C24 C25 121.6(4) . . ?
C25 C24 H24 119.2 . . ?
C11 C12 H12 119.8 . . ?
C10 C12 C11 120.4(3) . . ?
C10 C12 H12 119.8 . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(3) . . ?
C49 C48 H48 119.1 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C49 H49 120.1 . . ?
C48 C49 C50 119.8(3) . . ?
C48 C49 H49 120.1 . . ?
C106 B1 C90 111.9(2) . . ?
C82 B1 C106 104.3(2) . . ?
C82 B1 C90 113.6(2) . . ?
C82 B1 C98 111.3(2) . . ?
C98 B1 C106 113.5(2) . . ?
C98 B1 C90 102.6(2) . . ?
C20 C25 C27 123.8(3) . . ?
C24 C25 C20 117.5(4) . . ?
C24 C25 C27 118.7(4) . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C37 C36 H36 119.0 . . ?
C35 C36 C37 121.9(4) . . ?
C35 C36 H36 119.0 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C42 H42 107.4 . . ?
C33 C42 C41 112.0(4) . . ?
C33 C42 C43 110.9(3) . . ?
C41 C42 H42 107.4 . . ?
C43 C42 H42 107.4 . . ?
C43 C42 C41 111.5(5) . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F24 C105 F23 107.1(4) . . ?
F24 C105 C102 114.0(4) . . ?
F24 C105 F22 102.6(5) . . ?
F23 C105 C102 113.8(4) . . ?
F23 C105 F22 105.2(4) . . ?
F22 C105 C102 113.2(4) . . ?
C37 C39 H39 107.7 . . ?
C37 C39 C40 112.3(3) . . ?
C37 C39 C38 112.4(4) . . ?
C40 C39 H39 107.7 . . ?
C40 C39 C38 108.9(4) . . ?
C38 C39 H39 107.7 . . ?
N2 C19 H19A 111.1 . . ?
N2 C19 H19B 111.1 . . ?
N2 C19 C18 103.5(3) . . ?
H19A C19 H19B 109.0 . . ?
C18 C19 H19A 111.1 . . ?
C18 C19 H19B 111.1 . . ?
F25 C104 F30 111.0(5) . . ?
F25 C104 C100 114.8(4) . . ?
F25 C104 F28 106.2(4) . . ?
F30 C104 C100 112.1(3) . . ?
F28 C104 F30 97.4(4) . . ?
F28 C104 C100 114.0(4) . . ?
F27 C104 C100 104.2(7) . . ?
F26 C104 C100 115.0(4) . . ?
F26 C104 F27 104.9(7) . . ?
F29 C104 C100 117.6(7) . . ?
F29 C104 F27 102.1(9) . . ?
F29 C104 F26 111.0(8) . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27 107.2 . . ?
C25 C27 C26 109.9(5) . . ?
C28 C27 C25 113.2(5) . . ?
C28 C27 H27 107.2 . . ?
C28 C27 C26 111.9(5) . . ?
C26 C27 H27 107.2 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C18 C19 104.6(3) . . ?
N1 C18 H18A 110.8 . . ?
N1 C18 H18B 110.8 . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C75 C70 S1 122.0(3) . . ?
C75 C70 C71 120.0 . . ?
C71 C70 S1 117.9(3) . . ?
C70 C75 H75 120.0 . . ?
C74 C75 C70 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C81 C76 S2 119.2(4) . . ?
C81 C76 C77 120.0 . . ?
C77 C76 S2 120.8(4) . . ?
C76 C81 H81 120.0 . . ?
C76 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?

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 S1 C70 C75 54.8(4) . . . . ?
P1 S1 C70 C71 -130.0(3) . . . . ?
P1 S2 C76 C81 130.8(4) . . . . ?
P1 S2 C76 C77 -49.1(5) . . . . ?
P1 C6 C7 C11 114.7(3) . . . . ?
P1 C6 C7 C8 -61.0(4) . . . . ?
P1 C1 C2 N1 25.5(5) . . . . ?
P1 C1 C2 N2 -151.3(4) . . . . ?
P2 C1 C2 N1 -166.2(3) . . . . ?
P2 C1 C2 N2 17.0(6) . . . . ?
S1 P1 C6 C5 77.5(2) . . . . ?
S1 P1 C6 C7 -102.3(2) . . . . ?
S1 P1 C1 P2 -45.4(2) . . . . ?
S1 P1 C1 C2 123.3(2) . . . . ?
S1 C70 C75 C74 175.1(6) . . . . ?
S1 C70 C71 C72 -175.3(5) . . . . ?
S2 P1 C6 C5 60.0(3) . . . . ?
S2 P1 C6 C7 -119.8(2) . . . . ?
S2 P1 C1 P2 -61.78(19) . . . . ?
S2 P1 C1 C2 106.9(2) . . . . ?
S2 C76 C81 C80 -179.9(6) . . . . ?
S2 C76 C77 C78 179.9(7) . . . . ?
N4 C4 C3 P2 47.7(3) . . . . ?
N4 C4 C3 C5 -128.2(3) . . . . ?
N4 C58 C63 C65 4.0(4) . . . . ?
N4 C58 C63 C62 -172.9(3) . . . . ?
N3 C4 C3 P2 -134.9(2) . . . . ?
N3 C4 C3 C5 49.3(3) . . . . ?
N3 C46 C51 C53 -5.9(4) . . . . ?
N3 C46 C51 C50 -178.9(3) . . . . ?
N3 C46 C47 C56 4.5(4) . . . . ?
N3 C46 C47 C48 179.2(3) . . . . ?
N3 C44 C45 N4 20.6(3) . . . . ?
C5 C6 C7 C11 -65.1(4) . . . . ?
C5 C6 C7 C8 119.2(4) . . . . ?
C13 O2 C14 C17 67.1(4) . . . . ?
C13 O2 C14 C16 -58.6(4) . . . . ?
C13 O2 C14 C15 -176.9(3) . . . . ?
C13 C5 C3 P2 -132.3(2) . . . . ?
C13 C5 C3 C4 43.3(3) . . . . ?
C13 C5 C6 P1 162.95(19) . . . . ?
C13 C5 C6 C7 -17.3(4) . . . . ?
N1 C20 C21 C30 -9.7(5) . . . . ?
N1 C20 C21 C22 168.8(3) . . . . ?
N1 C20 C25 C24 -168.6(3) . . . . ?
N1 C20 C25 C27 12.2(6) . . . . ?
C4 N4 C58 C59 92.4(4) . . . . ?
C4 N4 C58 C63 -96.9(3) . . . . ?
C4 N4 C45 C44 -13.9(3) . . . . ?
C4 N3 C46 C51 -120.6(3) . . . . ?
C4 N3 C46 C47 67.6(4) . . . . ?
C4 N3 C44 C45 -22.2(3) . . . . ?
C91 C90 C95 C94 -1.3(4) . . . . ?
C91 C90 B1 C106 144.6(2) . . . . ?
C91 C90 B1 C82 26.9(4) . . . . ?
C91 C90 B1 C98 -93.4(3) . . . . ?
C91 C92 C97 F21 -44.8(4) . . . . ?
C91 C92 C97 F20 73.7(4) . . . . ?
C91 C92 C97 F19 -165.3(3) . . . . ?
C106 C107 C108 C109 -1.0(4) . . . . ?
C106 C107 C108 C112 179.3(3) . . . . ?
C106 C111 C110 C109 -0.5(4) . . . . ?
C106 C111 C110 C113 179.3(3) . . . . ?
C107 C106 C111 C110 -0.9(4) . . . . ?
C107 C106 B1 C90 156.7(2) . . . . ?
C107 C106 B1 C82 -80.2(3) . . . . ?
C107 C106 B1 C98 41.1(4) . . . . ?
C107 C108 C109 C110 -0.5(4) . . . . ?
C107 C108 C112 F2 66.4(4) . . . . ?
C107 C108 C112 F3 -52.3(4) . . . . ?
C107 C108 C112 F1 -172.8(3) . . . . ?
C111 C106 C107 C108 1.7(4) . . . . ?
C111 C106 B1 C90 -30.2(3) . . . . ?
C111 C106 B1 C82 92.9(3) . . . . ?
C111 C106 B1 C98 -145.8(3) . . . . ?
C111 C110 C109 C108 1.2(4) . . . . ?
C111 C110 C113 F10 -70.5(5) . . . . ?
C111 C110 C113 F8 48.0(5) . . . . ?
C111 C110 C113 F12 166.4(4) . . . . ?
C111 C110 C113 F9 -40.0(6) . . . . ?
C111 C110 C113 F7 82.7(6) . . . . ?
C111 C110 C113 F11 -160.1(5) . . . . ?
C90 C91 C92 C93 -0.9(4) . . . . ?
C90 C91 C92 C97 180.0(3) . . . . ?
N2 C32 C33 C34 -172.3(3) . . . . ?
N2 C32 C33 C42 6.2(5) . . . . ?
N2 C19 C18 N1 -2.9(5) . . . . ?
C94 C93 C92 C91 -0.4(4) . . . . ?
C94 C93 C92 C97 178.7(3) . . . . ?
C82 C87 C86 C85 -0.6(5) . . . . ?
C82 C87 C86 C88 179.2(3) . . . . ?
C59 C58 C63 C65 174.5(3) . . . . ?
C59 C58 C63 C62 -2.4(4) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C3 P2 C1 P1 -27.7(2) . . . . ?
C3 P2 C1 C2 164.9(3) . . . . ?
C3 C5 C13 O1 -24.1(4) . . . . ?
C3 C5 C13 O2 149.8(2) . . . . ?
C3 C5 C6 P1 -4.4(4) . . . . ?
C3 C5 C6 C7 175.4(3) . . . . ?
C93 C94 C95 C90 0.0(4) . . . . ?
C93 C94 C96 F18 14.7(4) . . . . ?
C93 C94 C96 F16 -103.7(3) . . . . ?
C93 C94 C96 F17 135.9(3) . . . . ?
C93 C92 C97 F21 136.1(3) . . . . ?
C93 C92 C97 F20 -105.5(3) . . . . ?
C93 C92 C97 F19 15.5(4) . . . . ?
C95 C90 B1 C106 -43.1(3) . . . . ?
C95 C90 B1 C82 -160.9(2) . . . . ?
C95 C90 B1 C98 78.9(3) . . . . ?
C95 C94 C93 C92 0.8(4) . . . . ?
C95 C94 C96 F18 -167.8(3) . . . . ?
C95 C94 C96 F16 73.9(4) . . . . ?
C95 C94 C96 F17 -46.6(4) . . . . ?
C68 C59 C58 N4 -6.6(4) . . . . ?
C68 C59 C58 C63 -176.9(3) . . . . ?
C68 C59 C60 C61 178.5(3) . . . . ?
C6 P1 C1 P2 48.6(2) . . . . ?
C6 P1 C1 C2 -142.7(2) . . . . ?
C6 C5 C13 O1 167.4(3) . . . . ?
C6 C5 C13 O2 -18.7(3) . . . . ?
C6 C5 C3 P2 35.9(4) . . . . ?
C6 C5 C3 C4 -148.5(3) . . . . ?
C6 C7 C11 C12 179.5(3) . . . . ?
C6 C7 C8 C9 -179.0(4) . . . . ?
C7 C11 C12 C10 1.2(6) . . . . ?
C7 C8 C9 C10 -2.1(7) . . . . ?
C92 C91 C90 C95 1.7(4) . . . . ?
C92 C91 C90 B1 174.3(2) . . . . ?
C99 C98 C103 C102 0.1(4) . . . . ?
C99 C98 B1 C106 24.8(4) . . . . ?
C99 C98 B1 C90 -96.1(3) . . . . ?
C99 C98 B1 C82 142.1(3) . . . . ?
C99 C100 C101 C102 0.7(5) . . . . ?
C99 C100 C104 F25 -171.4(5) . . . . ?
C99 C100 C104 F30 -43.6(5) . . . . ?
C99 C100 C104 F28 65.7(5) . . . . ?
C99 C100 C104 F27 108.6(8) . . . . ?
C99 C100 C104 F26 -137.1(5) . . . . ?
C99 C100 C104 F29 -3.5(10) . . . . ?
C83 C82 C87 C86 -0.6(4) . . . . ?
C83 C82 B1 C106 -85.8(3) . . . . ?
C83 C82 B1 C90 36.3(4) . . . . ?
C83 C82 B1 C98 151.5(3) . . . . ?
C83 C84 C85 C86 1.1(5) . . . . ?
C83 C84 C89 F14 -131.6(4) . . . . ?
C83 C84 C89 F13 -8.1(6) . . . . ?
C83 C84 C89 F15 113.1(4) . . . . ?
C98 C99 C100 C101 -1.0(5) . . . . ?
C98 C99 C100 C104 177.9(3) . . . . ?
C98 C103 C102 C101 -0.4(5) . . . . ?
C98 C103 C102 C105 -179.6(3) . . . . ?
C46 N3 C4 N4 -159.9(3) . . . . ?
C46 N3 C4 C3 22.2(4) . . . . ?
C46 N3 C44 C45 152.6(2) . . . . ?
C46 C51 C53 C52 -95.8(4) . . . . ?
C46 C51 C53 C54 142.2(3) . . . . ?
C46 C51 C50 C49 1.8(5) . . . . ?
C46 C47 C56 C57 73.4(4) . . . . ?
C46 C47 C56 C55 -165.5(3) . . . . ?
C46 C47 C48 C49 -2.4(6) . . . . ?
C44 N3 C4 N4 14.3(3) . . . . ?
C44 N3 C4 C3 -163.6(2) . . . . ?
C44 N3 C46 C51 65.8(3) . . . . ?
C44 N3 C46 C47 -106.0(3) . . . . ?
C58 N4 C4 N3 168.4(3) . . . . ?
C58 N4 C4 C3 -13.8(4) . . . . ?
C58 N4 C45 C44 176.0(2) . . . . ?
C58 C59 C68 C69 85.7(4) . . . . ?
C58 C59 C68 C67 -153.0(3) . . . . ?
C58 C59 C60 C61 -0.1(4) . . . . ?
C58 C63 C65 C66 -112.7(3) . . . . ?
C58 C63 C65 C64 123.7(3) . . . . ?
C58 C63 C62 C61 1.5(5) . . . . ?
C87 C82 C83 C84 2.1(4) . . . . ?
C87 C82 B1 C106 88.2(3) . . . . ?
C87 C82 B1 C90 -149.7(3) . . . . ?
C87 C82 B1 C98 -34.5(4) . . . . ?
C87 C86 C85 C84 0.4(5) . . . . ?
C87 C86 C88 F5 173.1(3) . . . . ?
C87 C86 C88 F4 -67.4(5) . . . . ?
C87 C86 C88 F6 51.4(5) . . . . ?
C45 N4 C4 N3 0.4(3) . . . . ?
C45 N4 C4 C3 178.1(2) . . . . ?
C45 N4 C58 C59 -100.1(3) . . . . ?
C45 N4 C58 C63 70.6(3) . . . . ?
C51 C46 C47 C56 -167.1(3) . . . . ?
C51 C46 C47 C48 7.6(5) . . . . ?
C51 C50 C49 C48 3.2(6) . . . . ?
C60 C59 C68 C69 -92.9(4) . . . . ?
C60 C59 C68 C67 28.4(4) . . . . ?
C60 C59 C58 N4 172.0(2) . . . . ?
C60 C59 C58 C63 1.8(4) . . . . ?
C103 C98 B1 C106 -162.6(3) . . . . ?
C103 C98 B1 C90 76.4(3) . . . . ?
C103 C98 B1 C82 -45.4(4) . . . . ?
C103 C102 C101 C100 0.0(5) . . . . ?
C103 C102 C105 F24 68.7(5) . . . . ?
C103 C102 C105 F23 -168.1(4) . . . . ?
C103 C102 C105 F22 -48.1(6) . . . . ?
C109 C110 C113 F10 109.3(5) . . . . ?
C109 C110 C113 F8 -132.2(4) . . . . ?
C109 C110 C113 F12 -13.8(5) . . . . ?
C109 C110 C113 F9 139.9(5) . . . . ?
C109 C110 C113 F7 -97.5(6) . . . . ?
C109 C110 C113 F11 19.8(6) . . . . ?
C109 C108 C112 F2 -113.3(4) . . . . ?
C109 C108 C112 F3 128.0(4) . . . . ?
C109 C108 C112 F1 7.5(5) . . . . ?
C47 C46 C51 C53 165.7(3) . . . . ?
C47 C46 C51 C50 -7.3(4) . . . . ?
C47 C48 C49 C50 -2.9(6) . . . . ?
C85 C84 C83 C82 -2.4(5) . . . . ?
C85 C84 C89 F14 47.6(5) . . . . ?
C85 C84 C89 F13 171.0(4) . . . . ?
C85 C84 C89 F15 -67.8(5) . . . . ?
C85 C86 C88 F5 -7.1(5) . . . . ?
C85 C86 C88 F4 112.5(4) . . . . ?
C85 C86 C88 F6 -128.7(4) . . . . ?
C63 C62 C61 C60 0.1(5) . . . . ?
C14 O2 C13 O1 2.2(4) . . . . ?
C14 O2 C13 C5 -171.7(2) . . . . ?
C53 C51 C50 C49 -171.6(3) . . . . ?
C113 C110 C109 C108 -178.6(3) . . . . ?
C1 P1 C6 C5 -33.2(3) . . . . ?
C1 P1 C6 C7 147.1(2) . . . . ?
C1 P2 C3 C5 -17.1(3) . . . . ?
C1 P2 C3 C4 167.4(2) . . . . ?
C65 C63 C62 C61 -175.6(3) . . . . ?
C100 C99 C98 C103 0.6(5) . . . . ?
C100 C99 C98 B1 173.4(3) . . . . ?
C56 C47 C48 C49 172.4(4) . . . . ?
C96 C94 C93 C92 178.3(3) . . . . ?
C96 C94 C95 C90 -177.4(3) . . . . ?
C2 N1 C20 C21 57.7(6) . . . . ?
C2 N1 C20 C25 -132.3(4) . . . . ?
C2 N1 C18 C19 0.7(5) . . . . ?
C2 N2 C32 C37 89.0(5) . . . . ?
C2 N2 C32 C33 -101.2(5) . . . . ?
C2 N2 C19 C18 4.4(5) . . . . ?
C101 C102 C105 F24 -110.5(5) . . . . ?
C101 C102 C105 F23 12.7(6) . . . . ?
C101 C102 C105 F22 132.7(4) . . . . ?
C101 C100 C104 F25 7.5(6) . . . . ?
C101 C100 C104 F30 135.3(4) . . . . ?
C101 C100 C104 F28 -115.4(5) . . . . ?
C101 C100 C104 F27 -72.5(8) . . . . ?
C101 C100 C104 F26 41.8(6) . . . . ?
C101 C100 C104 F29 175.4(9) . . . . ?
C20 N1 C2 N2 -148.8(4) . . . . ?
C20 N1 C2 C1 33.9(7) . . . . ?
C20 N1 C18 C19 156.0(4) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C20 C25 C27 C28 123.8(5) . . . . ?
C20 C25 C27 C26 -110.3(5) . . . . ?
C11 C7 C8 C9 5.2(6) . . . . ?
C30 C21 C22 C23 178.2(3) . . . . ?
C21 C20 C25 C24 1.1(6) . . . . ?
C21 C20 C25 C27 -178.1(4) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
C112 C108 C109 C110 179.2(3) . . . . ?
C50 C51 C53 C52 77.2(4) . . . . ?
C50 C51 C53 C54 -44.8(4) . . . . ?
C62 C63 C65 C66 64.1(4) . . . . ?
C62 C63 C65 C64 -59.4(4) . . . . ?
C37 C32 C33 C34 -2.7(5) . . . . ?
C37 C32 C33 C42 175.7(3) . . . . ?
C37 C36 C35 C34 -1.0(6) . . . . ?
C22 C23 C24 C25 -0.4(6) . . . . ?
C32 N2 C2 N1 178.9(4) . . . . ?
C32 N2 C2 C1 -3.9(7) . . . . ?
C32 N2 C19 C18 -178.1(4) . . . . ?
C32 C37 C36 C35 0.4(6) . . . . ?
C32 C37 C39 C40 -114.5(4) . . . . ?
C32 C37 C39 C38 122.3(4) . . . . ?
C32 C33 C34 C35 2.1(6) . . . . ?
C32 C33 C42 C41 -123.4(4) . . . . ?
C32 C33 C42 C43 111.4(4) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C23 C24 C25 C20 -0.5(6) . . . . ?
C23 C24 C25 C27 178.7(4) . . . . ?
C8 C7 C11 C12 -4.8(5) . . . . ?
C88 C86 C85 C84 -179.4(3) . . . . ?
C89 C84 C83 C82 176.7(3) . . . . ?
C89 C84 C85 C86 -178.1(3) . . . . ?
C31 C30 C21 C20 -121.2(3) . . . . ?
C31 C30 C21 C22 60.4(4) . . . . ?
C24 C25 C27 C28 -55.4(6) . . . . ?
C24 C25 C27 C26 70.5(6) . . . . ?
C12 C10 C9 C8 -1.6(7) . . . . ?
C48 C47 C56 C57 -101.2(4) . . . . ?
C48 C47 C56 C55 19.9(5) . . . . ?
B1 C106 C107 C108 175.2(3) . . . . ?
B1 C106 C111 C110 -174.4(3) . . . . ?
B1 C90 C95 C94 -174.1(2) . . . . ?
B1 C82 C83 C84 176.4(3) . . . . ?
B1 C82 C87 C86 -174.9(3) . . . . ?
B1 C98 C103 C102 -173.0(3) . . . . ?
C25 C20 C21 C30 -179.1(3) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C36 C37 C32 N2 170.8(3) . . . . ?
C36 C37 C32 C33 1.5(5) . . . . ?
C36 C37 C39 C40 66.7(5) . . . . ?
C36 C37 C39 C38 -56.5(5) . . . . ?
C9 C10 C12 C11 2.1(7) . . . . ?
C34 C33 C42 C41 55.1(5) . . . . ?
C34 C33 C42 C43 -70.1(5) . . . . ?
C42 C33 C34 C35 -176.4(4) . . . . ?
C105 C102 C101 C100 179.2(4) . . . . ?
C39 C37 C32 N2 -8.1(5) . . . . ?
C39 C37 C32 C33 -177.3(3) . . . . ?
C39 C37 C36 C35 179.2(4) . . . . ?
C19 N2 C2 N1 -4.1(5) . . . . ?
C19 N2 C2 C1 173.0(4) . . . . ?
C19 N2 C32 C37 -87.8(5) . . . . ?
C19 N2 C32 C33 82.0(4) . . . . ?
C104 C100 C101 C102 -178.2(3) . . . . ?
C29 C30 C21 C20 113.5(4) . . . . ?
C29 C30 C21 C22 -65.0(4) . . . . ?
C18 N1 C2 N2 2.1(5) . . . . ?
C18 N1 C2 C1 -175.3(4) . . . . ?
C18 N1 C20 C21 -92.5(4) . . . . ?
C18 N1 C20 C25 77.5(5) . . . . ?
C70 C75 C74 C73 0.0 . . . . ?
C75 C70 C71 C72 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 C70 0.0 . . . . ?
C71 C70 C75 C74 0.0 . . . . ?
C76 C81 C80 C79 0.0 . . . . ?
C81 C76 C77 C78 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C77 C76 C81 C80 0.0 . . . . ?


_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 1.641
_oxdiff_exptl_absorpt_empirical_full_min 0.639
####################################################################### 
# 
# 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_3d
_database_code_depnum_ccdc_archive 'CCDC 2215138'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C64 H86 N4 O4 P2), 2(C32 H12 B F24), 0.5(C6 H14)'
_chemical_formula_sum            'C195 H203 B2 F48 N8 O8 P4'
_chemical_formula_weight         3844.14
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7749(2)
_cell_length_b                   16.5982(2)
_cell_length_c                   20.9941(2)
_cell_angle_alpha                72.2590(10)
_cell_angle_beta                 77.1930(10)
_cell_angle_gamma                89.9430(10)
_cell_volume                     4769.40(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    28614
_cell_measurement_temperature    103(5)
_cell_measurement_theta_max      74.0130
_cell_measurement_theta_min      2.8110
_shelx_estimated_absorpt_T_max   0.841
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1995
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57770
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.292
_diffrn_reflns_theta_min         2.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  24.00   0.50    1.36    --    0.00  38.00  60.00   82
  2  ω     50.00  88.00   0.50    1.36    --    0.00  38.00 -30.00   76
  3  ω     -8.00  19.00   0.50    1.36    --    0.00  77.00 -90.00   54
  4  ω     42.00  88.00   0.50    1.36    --    0.00  38.00  60.00   92
  5  ω     36.00  88.00   0.50    1.36    --    0.00  77.00  60.00  104
  6  ω    -18.00  31.00   0.50    1.36    --    0.00  77.00  60.00   98
  7  ω    -67.00 -27.00   0.50    1.36    --    0.00 -38.00  60.00   80
  8  ω     33.00  80.00   0.50    1.36    --    0.00  77.00 -90.00   94
  9  ω    -86.00 -59.00   0.50    1.36    --    0.00 -38.00   0.00   54
 10  ω    -17.00  16.00   0.50    1.36    --    0.00 -38.00   0.00   66
 11  ω    -16.00  28.00   0.50    1.36    --    0.00  38.00 -30.00   88
 12  ω     40.00  66.00   0.50    1.36    --    0.00  38.00 150.00   52
 13  ω     29.00  68.00   0.50    5.45    --   95.20 -30.00  30.00   78
 14  ω     68.00 126.00   0.50    5.45    --   95.20 -82.00 -30.00  116
 15  ω     92.00 180.00   0.50    5.45    --   95.20  15.00   0.00  176
 16  ω     74.00 104.00   0.50    5.45    --   95.20 -82.00-150.00   60
 17  ω      7.00  96.00   0.50    5.45    --   95.20 -61.00 120.00  178
 18  ω     21.00 111.00   0.50    5.45    --   95.20 -30.00-120.00  180
 19  ω     90.00 175.00   0.50    5.45    --   95.20  30.00-120.00  170
 20  ω     14.00 118.00   0.50    5.45    --   95.20 -61.00 -90.00  208
 21  ω     92.00 117.00   0.50    5.45    --   95.20 -82.00  30.00   50
 22  ω     26.00  85.00   0.50    5.45    --   95.20 -82.00  30.00  118
 23  ω     68.00 113.00   0.50    5.45    --   95.20 -82.00 -90.00   90
 24  ω     12.00  37.00   0.50    5.45    --   95.20 -82.00 -90.00   50
 25  ω     14.00  51.00   0.50    5.45    --   95.20 -82.00  60.00   74
 26  ω     99.00 125.00   0.50    5.45    --   95.20 -82.00  60.00   52
 27  ω      7.00 107.00   0.50    5.45    --   95.20 -30.00 150.00  200
 28  ω     13.00 127.00   0.50    5.45    --   95.20 -82.00 120.00  228
 29  ω     29.00  55.00   0.50    5.45    --   95.20 -82.00 150.00   52
 30  ω     89.00 123.00   0.50    5.45    --   95.20 -82.00 150.00   68
 31  ω     17.00 102.00   0.50    5.45    --   95.20 -82.00  49.24  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0275418000
_diffrn_orient_matrix_UB_12      -0.0229326000
_diffrn_orient_matrix_UB_13      -0.0592869000
_diffrn_orient_matrix_UB_21      0.0463065000
_diffrn_orient_matrix_UB_22      0.0854659000
_diffrn_orient_matrix_UB_23      -0.0507563000
_diffrn_orient_matrix_UB_31      0.0926835000
_diffrn_orient_matrix_UB_32      -0.0414139000
_diffrn_orient_matrix_UB_33      -0.0135596000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15963
_reflns_number_total             18754
_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       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         18754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.044
_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)+(0.0808P)²+5.9641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1718
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C99(0.5) H99A(0.5) H99B(0.5) C97(0.5) H97A(0.5) H97B(0.5)
 H97C(0.5) C98(0.5) H98A(0.5) H98B(0.5)
3.a Ternary CH refined with riding coordinates:
 C60(H60), C22(H22), C63(H63), C34(H34), C25(H25), C48(H48), C51(H51), C37(H37)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C39(H39A,H39B), C13(H13A,H13B), C40(H40A,H40B), C11(H11A,
 H11B), C8(H8A,H8B), C99(H99A,H99B), C98(H98A,H98B)
3.c Aromatic/amide H refined with riding coordinates:
 C94(H94), C86(H86), C74(H74), C92(H92), C66(H66), C84(H84), C70(H70),
 C90(H90), C78(H78), C82(H82), C76(H76), C68(H68), C55(H55), C31(H31), C19(H19),
  C29(H29), C57(H57), C56(H56), C18(H18), C17(H17), C30(H30), C45(H45),
 C43(H43), C44(H44)
3.d Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C23(H23A,H23B,H23C), C64(H64A,H64B,H64C), C33(H33A,H33B,
 H33C), C21(H21A,H21B,H21C), C62(H62A,H62B,H62C), C49(H49A,H49B,H49C), C35(H35A,
 H35B,H35C), C61(H61A,H61B,H61C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C),
 C12(H12A,H12B,H12C), C47(H47A,H47B,H47C), C9(H9A,H9B,H9C), C52(H52A,H52B,H52C),
  C50(H50A,H50B,H50C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C97(H97A,H97B,
 H97C)
;
_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
P2 P 0.33940(4) 0.33648(4) 0.28807(3) 0.02437(14) Uani 1 1 d . . . . .
P1 P 0.36775(5) 0.15116(4) 0.29077(4) 0.02902(15) Uani 1 1 d . . . . .
F22 F 0.56037(11) 0.79193(11) 0.36252(8) 0.0409(4) Uani 1 1 d . . . . .
F17 F 0.72514(11) 0.49962(11) 0.41373(10) 0.0472(4) Uani 1 1 d . . . . .
F16 F 0.84516(11) 0.42767(10) 0.41821(9) 0.0414(4) Uani 1 1 d . . . . .
F19 F 0.70545(12) 0.82946(12) 0.01615(8) 0.0448(4) Uani 1 1 d . . . . .
F21 F 0.56890(11) 0.86010(13) 0.05894(9) 0.0457(4) Uani 1 1 d . . . . .
F20 F 0.68499(14) 0.95092(11) 0.03047(9) 0.0479(4) Uani 1 1 d . . . . .
F23 F 0.46321(11) 0.77896(13) 0.30364(9) 0.0493(5) Uani 1 1 d . . . . .
F13 F 1.05959(13) 0.61162(13) 0.46546(9) 0.0520(5) Uani 1 1 d . . . . .
F15 F 1.12661(12) 0.71627(13) 0.37958(10) 0.0518(5) Uani 1 1 d . . . . .
F24 F 0.53885(13) 0.67381(10) 0.34627(10) 0.0528(5) Uani 1 1 d . . . . .
F18 F 0.79916(15) 0.47068(11) 0.32431(9) 0.0546(5) Uani 1 1 d . . . . .
F4 F 1.00958(15) 1.18126(10) 0.07615(9) 0.0537(5) Uani 1 1 d . . . . .
O2 O 0.65545(12) 0.25868(12) 0.22758(9) 0.0300(4) Uani 1 1 d . . . . .
O1 O 0.64562(12) 0.33405(12) 0.30106(9) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.53218(14) 0.06560(12) 0.25869(11) 0.0377(4) Uani 1 1 d . . . . .
F6 F 0.95292(17) 1.10243(13) 0.02823(10) 0.0676(6) Uani 1 1 d . . . . .
F14 F 1.00829(15) 0.73551(15) 0.45084(12) 0.0663(6) Uani 1 1 d . . . . .
N3 N 0.47615(13) 0.45156(12) 0.34112(10) 0.0223(4) Uani 1 1 d . . . . .
F9 F 1.28350(13) 0.73372(14) 0.04572(14) 0.0701(7) Uani 1 1 d . . . . .
O3 O 0.60434(14) 0.10159(12) 0.33063(11) 0.0399(5) Uani 1 1 d . . . . .
N4 N 0.49014(13) 0.32921(12) 0.41618(10) 0.0220(4) Uani 1 1 d . . . . .
N2 N 0.26731(13) 0.18878(13) 0.17963(10) 0.0238(4) Uani 1 1 d . . . . .
F5 F 1.08989(15) 1.09049(14) 0.04260(11) 0.0703(7) Uani 1 1 d . . . . .
F2 F 0.8869(2) 0.95640(13) 0.38372(10) 0.0751(7) Uani 1 1 d . . . . .
N1 N 0.19824(14) 0.30278(13) 0.19250(10) 0.0248(4) Uani 1 1 d . . . . .
F11 F 0.9364(2) 0.53960(13) 0.09006(12) 0.0745(7) Uani 1 1 d . . . . .
F10 F 0.88893(18) 0.63807(16) 0.01998(14) 0.0774(7) Uani 1 1 d . . . . .
F3 F 0.96508(18) 1.07266(16) 0.32943(11) 0.0768(7) Uani 1 1 d . . . . .
F12 F 1.02427(17) 0.60037(19) -0.00814(14) 0.0984(11) Uani 1 1 d . . . . .
F1 F 0.8220(2) 1.0637(2) 0.33358(15) 0.0987(10) Uani 1 1 d . . . . .
C4 C 0.46947(15) 0.36743(15) 0.35560(11) 0.0206(4) Uani 1 1 d . . . . .
C65 C 0.96858(16) 0.76371(14) 0.14758(11) 0.0215(4) Uani 1 1 d . . . . .
C73 C 0.90884(15) 0.71918(15) 0.27897(12) 0.0219(4) Uani 1 1 d . . . . .
C91 C 0.62306(16) 0.78373(14) 0.25112(12) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.44332(16) 0.31915(14) 0.31288(11) 0.0213(4) Uani 1 1 d . . . . .
C2 C 0.26437(15) 0.25021(14) 0.21138(12) 0.0212(4) Uani 1 1 d . . . . .
C89 C 0.79041(15) 0.79431(14) 0.20054(12) 0.0207(4) Uani 1 1 d . . . . .
C81 C 0.92416(15) 0.88824(14) 0.20610(12) 0.0212(4) Uani 1 1 d . . . . .
C93 C 0.67672(16) 0.83449(15) 0.12957(12) 0.0231(5) Uani 1 1 d . . . . .
F8 F 1.25665(14) 0.8085(3) 0.10892(17) 0.1184(14) Uani 1 1 d . . . . .
C94 C 0.76827(16) 0.82525(14) 0.13627(12) 0.0222(5) Uani 1 1 d . . . . .
H94 H 0.8173 0.8404 0.0960 0.027 Uiso 1 1 calc R U . . .
C86 C 0.95642(16) 0.95284(15) 0.14403(12) 0.0238(5) Uani 1 1 d . . . . .
H86 H 0.9709 0.9388 0.1025 0.029 Uiso 1 1 calc R U . . .
C53 C 0.45101(16) 0.51842(15) 0.28707(12) 0.0228(5) Uani 1 1 d . . . . .
C74 C 0.85999(16) 0.63957(15) 0.29967(12) 0.0227(5) Uani 1 1 d . . . . .
H74 H 0.8182 0.6301 0.2737 0.027 Uiso 1 1 calc R U . . .
C54 C 0.36499(17) 0.55201(16) 0.30306(13) 0.0268(5) Uani 1 1 d . . . . .
C92 C 0.60296(16) 0.81294(14) 0.18724(12) 0.0236(5) Uani 1 1 d . . . . .
H92 H 0.5405 0.8182 0.1828 0.028 Uiso 1 1 calc R U . . .
C75 C 0.87054(16) 0.57419(15) 0.35671(12) 0.0246(5) Uani 1 1 d . . . . .
C66 C 0.93961(17) 0.70651(15) 0.11793(12) 0.0239(5) Uani 1 1 d . . . . .
H66 H 0.8756 0.6878 0.1297 0.029 Uiso 1 1 calc R U . . .
C5 C 0.50829(16) 0.25777(16) 0.29742(11) 0.0234(5) Uani 1 1 d . . . . .
C10 C 0.61034(16) 0.28706(15) 0.27812(12) 0.0236(5) Uani 1 1 d . . . . .
C85 C 0.96805(16) 1.03758(15) 0.14113(12) 0.0248(5) Uani 1 1 d . . . . .
C27 C 0.17006(16) 0.37887(15) 0.20853(12) 0.0244(5) Uani 1 1 d . . . . .
C84 C 0.94871(16) 1.06101(15) 0.20001(13) 0.0274(5) Uani 1 1 d . . . . .
H84 H 0.9567 1.1186 0.1979 0.033 Uiso 1 1 calc R U . . .
C70 C 1.06411(16) 0.78855(15) 0.12812(12) 0.0232(5) Uani 1 1 d . . . . .
H70 H 1.0872 0.8267 0.1475 0.028 Uiso 1 1 calc R U . . .
C90 C 0.71521(16) 0.77495(14) 0.25774(12) 0.0217(4) Uani 1 1 d . . . . .
H90 H 0.7269 0.7552 0.3024 0.026 Uiso 1 1 calc R U . . .
C1 C 0.32337(15) 0.25175(15) 0.25627(12) 0.0216(4) Uani 1 1 d . . . . .
C78 C 0.97029(16) 0.72814(15) 0.31851(12) 0.0233(5) Uani 1 1 d . . . . .
H78 H 1.0063 0.7804 0.3057 0.028 Uiso 1 1 calc R U . . .
C15 C 0.34462(16) 0.14081(16) 0.15956(12) 0.0246(5) Uani 1 1 d . . . . .
C82 C 0.90384(16) 0.91349(15) 0.26536(12) 0.0244(5) Uani 1 1 d . . . . .
H82 H 0.8803 0.8719 0.3087 0.029 Uiso 1 1 calc R U . . .
C16 C 0.33003(17) 0.05194(17) 0.18070(14) 0.0291(5) Uani 1 1 d . . . . .
C77 C 0.98073(16) 0.66309(16) 0.37620(12) 0.0262(5) Uani 1 1 d . . . . .
C41 C 0.47208(17) 0.24095(14) 0.45662(12) 0.0230(5) Uani 1 1 d . . . . .
C67 C 1.00135(17) 0.67602(15) 0.07169(12) 0.0263(5) Uani 1 1 d . . . . .
C58 C 0.51784(17) 0.55553(15) 0.22567(12) 0.0252(5) Uani 1 1 d . . . . .
C96 C 0.54653(17) 0.75796(16) 0.31516(13) 0.0275(5) Uani 1 1 d . . . . .
C20 C 0.42673(17) 0.18360(16) 0.11356(12) 0.0268(5) Uani 1 1 d . . . . .
C32 C 0.21357(17) 0.45705(16) 0.16434(13) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.18905(17) 0.19396(17) 0.14578(14) 0.0289(5) Uani 1 1 d . . . . .
H14A H 0.1373 0.1517 0.1745 0.035 Uiso 1 1 calc R U . . .
H14B H 0.2091 0.1853 0.1002 0.035 Uiso 1 1 calc R U . . .
C69 C 1.12603(17) 0.75900(15) 0.08127(12) 0.0260(5) Uani 1 1 d . . . . .
C46 C 0.54731(18) 0.19377(16) 0.47297(13) 0.0286(5) Uani 1 1 d . . . . .
C76 C 0.93110(17) 0.58498(16) 0.39637(12) 0.0268(5) Uani 1 1 d . . . . .
H76 H 0.9381 0.5406 0.4357 0.032 Uiso 1 1 calc R U . . .
C60 C 0.61240(17) 0.52108(16) 0.21012(12) 0.0261(5) Uani 1 1 d . . . . .
H60 H 0.6206 0.4778 0.2532 0.031 Uiso 1 1 calc R U . . .
C83 C 0.91712(17) 0.99767(16) 0.26266(13) 0.0280(5) Uani 1 1 d . . . . .
C95 C 0.65905(18) 0.86878(17) 0.05939(13) 0.0300(5) Uani 1 1 d . . . . .
C6 C 0.47980(17) 0.18103(15) 0.29357(12) 0.0253(5) Uani 1 1 d . . . . .
C68 C 1.09524(17) 0.70240(16) 0.05244(13) 0.0277(5) Uani 1 1 d . . . . .
H68 H 1.1373 0.6823 0.0204 0.033 Uiso 1 1 calc R U . . .
C80 C 0.81135(19) 0.49312(16) 0.37765(14) 0.0315(5) Uani 1 1 d . . . . .
C39 C 0.51450(18) 0.47543(16) 0.39256(12) 0.0267(5) Uani 1 1 d . . . . .
H39A H 0.4762 0.5165 0.4101 0.032 Uiso 1 1 calc R U . . .
H39B H 0.5793 0.5004 0.3729 0.032 Uiso 1 1 calc R U . . .
F7 F 1.24526(16) 0.85687(19) 0.0084(2) 0.1409(18) Uani 1 1 d . . . . .
C13 C 0.16132(18) 0.28318(17) 0.13884(14) 0.0299(5) Uani 1 1 d . . . . .
H13A H 0.1901 0.3226 0.0926 0.036 Uiso 1 1 calc R U . . .
H13B H 0.0929 0.2856 0.1476 0.036 Uiso 1 1 calc R U . . .
C22 C 0.44329(17) 0.27923(16) 0.08806(12) 0.0279(5) Uani 1 1 d . . . . .
H22 H 0.3974 0.3022 0.1197 0.034 Uiso 1 1 calc R U . . .
C63 C 0.29796(18) 0.51867(17) 0.37314(14) 0.0312(5) Uani 1 1 d . . . . .
H63 H 0.3223 0.4662 0.4002 0.037 Uiso 1 1 calc R U . . .
C34 C 0.29237(18) 0.46382(17) 0.10225(13) 0.0306(5) Uani 1 1 d . . . . .
H34 H 0.3063 0.4049 0.1021 0.037 Uiso 1 1 calc R U . . .
C28 C 0.09075(17) 0.37327(17) 0.26123(14) 0.0300(5) Uani 1 1 d . . . . .
C55 C 0.34432(19) 0.62256(17) 0.25331(14) 0.0322(6) Uani 1 1 d . . . . .
H55 H 0.2855 0.6454 0.2618 0.039 Uiso 1 1 calc R U . . .
C31 C 0.17866(19) 0.53054(17) 0.17619(14) 0.0318(5) Uani 1 1 d . . . . .
H31 H 0.2086 0.5842 0.1480 0.038 Uiso 1 1 calc R U . . .
C19 C 0.49396(19) 0.13473(19) 0.08868(14) 0.0346(6) Uani 1 1 d . . . . .
H19 H 0.5507 0.1620 0.0583 0.041 Uiso 1 1 calc R U . . .
C42 C 0.37909(18) 0.20821(17) 0.48383(13) 0.0293(5) Uani 1 1 d . . . . .
C7 C 0.54687(18) 0.11292(16) 0.29683(13) 0.0293(5) Uani 1 1 d . . . . .
C87 C 1.0034(2) 1.10266(17) 0.07241(14) 0.0348(6) Uani 1 1 d . . . . .
C29 C 0.05798(19) 0.44909(18) 0.27013(15) 0.0351(6) Uani 1 1 d . . . . .
H29 H 0.0048 0.4472 0.3057 0.042 Uiso 1 1 calc R U . . .
C25 C 0.24343(19) 0.00367(17) 0.23282(16) 0.0356(6) Uani 1 1 d . . . . .
H25 H 0.2068 0.0449 0.2523 0.043 Uiso 1 1 calc R U . . .
C59 C 0.6169(2) 0.47705(18) 0.15535(14) 0.0366(6) Uani 1 1 d . . . . .
H59A H 0.5678 0.4310 0.1716 0.055 Uiso 1 1 calc R U . . .
H59B H 0.6778 0.4538 0.1465 0.055 Uiso 1 1 calc R U . . .
H59C H 0.6082 0.5182 0.1128 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5105(2) 0.39211(16) 0.44854(13) 0.0330(6) Uani 1 1 d . . . . .
H40A H 0.5707 0.3834 0.4622 0.040 Uiso 1 1 calc R U . . .
H40B H 0.4607 0.3893 0.4896 0.040 Uiso 1 1 calc R U . . .
C79 C 1.04306(19) 0.68050(19) 0.41817(15) 0.0357(6) Uani 1 1 d . . . . .
C72 C 0.9654(2) 0.61322(18) 0.04345(14) 0.0367(6) Uani 1 1 d . . . . .
C71 C 1.22654(18) 0.79034(18) 0.05973(15) 0.0353(6) Uani 1 1 d . . . . .
C57 C 0.49377(19) 0.62694(16) 0.17851(13) 0.0313(5) Uani 1 1 d . . . . .
H57 H 0.5372 0.6536 0.1363 0.038 Uiso 1 1 calc R U . . .
C56 C 0.4081(2) 0.65955(17) 0.19196(14) 0.0345(6) Uani 1 1 d . . . . .
H56 H 0.3930 0.7077 0.1588 0.041 Uiso 1 1 calc R U . . .
C18 C 0.4799(2) 0.04778(19) 0.10714(15) 0.0384(6) Uani 1 1 d . . . . .
H18 H 0.5260 0.0160 0.0884 0.046 Uiso 1 1 calc R U . . .
C48 C 0.64695(18) 0.23199(19) 0.45389(14) 0.0341(6) Uani 1 1 d . . . . .
H48 H 0.6501 0.2900 0.4202 0.041 Uiso 1 1 calc R U . . .
C51 C 0.29700(18) 0.2630(2) 0.47846(14) 0.0362(6) Uani 1 1 d . . . . .
H51 H 0.3182 0.3169 0.4399 0.043 Uiso 1 1 calc R U . . .
C17 C 0.39887(19) 0.00679(18) 0.15284(15) 0.0357(6) Uani 1 1 d . . . . .
H17 H 0.3900 -0.0532 0.1655 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1014(2) 0.52667(17) 0.22821(15) 0.0353(6) Uani 1 1 d . . . . .
H30 H 0.0781 0.5774 0.2352 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5408(2) 0.3088(2) 0.08900(15) 0.0389(6) Uani 1 1 d . . . . .
H23A H 0.5520 0.2832 0.1349 0.058 Uiso 1 1 calc R U . . .
H23B H 0.5457 0.3707 0.0774 0.058 Uiso 1 1 calc R U . . .
H23C H 0.5871 0.2916 0.0552 0.058 Uiso 1 1 calc R U . . .
C45 C 0.5270(2) 0.10948(17) 0.51311(15) 0.0372(6) Uani 1 1 d . . . . .
H45 H 0.5764 0.0756 0.5247 0.045 Uiso 1 1 calc R U . . .
C64 C 0.2952(2) 0.5844(2) 0.41144(16) 0.0395(6) Uani 1 1 d . . . . .
H64A H 0.3580 0.5967 0.4157 0.059 Uiso 1 1 calc R U . . .
H64B H 0.2540 0.5618 0.4574 0.059 Uiso 1 1 calc R U . . .
H64C H 0.2717 0.6366 0.3857 0.059 Uiso 1 1 calc R U . . .
C11 C 0.75627(18) 0.2749(2) 0.20779(15) 0.0383(6) Uani 1 1 d . . . . .
H11A H 0.7856 0.2312 0.2390 0.046 Uiso 1 1 calc R U . . .
H11B H 0.7738 0.3312 0.2105 0.046 Uiso 1 1 calc R U . . .
C88 C 0.8967(2) 1.02169(18) 0.32728(16) 0.0441(7) Uani 1 1 d . . . . .
C43 C 0.3639(2) 0.12280(19) 0.52256(15) 0.0402(7) Uani 1 1 d . . . . .
H43 H 0.3020 0.0976 0.5398 0.048 Uiso 1 1 calc R U . . .
C37 C 0.0360(2) 0.29008(19) 0.30300(16) 0.0421(7) Uani 1 1 d . . . . .
H37 H 0.0743 0.2428 0.2951 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2628(2) 0.50902(19) 0.03566(14) 0.0381(6) Uani 1 1 d . . . . .
H33A H 0.2054 0.4802 0.0348 0.057 Uiso 1 1 calc R U . . .
H33B H 0.3121 0.5078 -0.0038 0.057 Uiso 1 1 calc R U . . .
H33C H 0.2520 0.5680 0.0333 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4258(2) 0.3154(2) 0.01632(15) 0.0412(7) Uani 1 1 d . . . . .
H21A H 0.4681 0.2920 -0.0155 0.062 Uiso 1 1 calc R U . . .
H21B H 0.4366 0.3773 0.0009 0.062 Uiso 1 1 calc R U . . .
H21C H 0.3613 0.3001 0.0174 0.062 Uiso 1 1 calc R U . . .
C62 C 0.19951(19) 0.4955(2) 0.36863(16) 0.0396(6) Uani 1 1 d . . . . .
H62A H 0.1717 0.5471 0.3464 0.059 Uiso 1 1 calc R U . . .
H62B H 0.1612 0.4684 0.4150 0.059 Uiso 1 1 calc R U . . .
H62C H 0.2028 0.4563 0.3416 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4375(2) 0.07394(18) 0.53643(15) 0.0428(7) Uani 1 1 d . . . . .
H44 H 0.4258 0.0155 0.5622 0.051 Uiso 1 1 calc R U . . .
B1 B 0.89856(18) 0.79154(16) 0.20826(13) 0.0208(5) Uani 1 1 d . . . . .
C49 C 0.6733(2) 0.2408(2) 0.51860(15) 0.0388(6) Uani 1 1 d . . . . .
H49A H 0.6283 0.2742 0.5395 0.058 Uiso 1 1 calc R U . . .
H49B H 0.7357 0.2694 0.5058 0.058 Uiso 1 1 calc R U . . .
H49C H 0.6728 0.1843 0.5517 0.058 Uiso 1 1 calc R U . . .
C35 C 0.3812(2) 0.5079(2) 0.10528(16) 0.0418(7) Uani 1 1 d . . . . .
H35A H 0.3710 0.5674 0.1016 0.063 Uiso 1 1 calc R U . . .
H35B H 0.4319 0.5052 0.0672 0.063 Uiso 1 1 calc R U . . .
H35C H 0.3977 0.4795 0.1490 0.063 Uiso 1 1 calc R U . . .
C8 C 0.5914(2) -0.00486(18) 0.25844(19) 0.0444(7) Uani 1 1 d . . . . .
H8A H 0.5589 -0.0493 0.2475 0.053 Uiso 1 1 calc R U . . .
H8B H 0.6037 -0.0299 0.3047 0.053 Uiso 1 1 calc R U . . .
C61 C 0.6915(2) 0.59034(19) 0.18742(18) 0.0436(7) Uani 1 1 d . . . . .
H61A H 0.6891 0.6300 0.1425 0.065 Uiso 1 1 calc R U . . .
H61B H 0.7514 0.5645 0.1839 0.065 Uiso 1 1 calc R U . . .
H61C H 0.6849 0.6209 0.2213 0.065 Uiso 1 1 calc R U . . .
C26 C 0.2685(2) -0.06556(19) 0.29219(18) 0.0480(7) Uani 1 1 d . . . . .
H26A H 0.3018 -0.1083 0.2745 0.072 Uiso 1 1 calc R U . . .
H26B H 0.2114 -0.0925 0.3263 0.072 Uiso 1 1 calc R U . . .
H26C H 0.3082 -0.0403 0.3138 0.072 Uiso 1 1 calc R U . . .
C24 C 0.1818(2) -0.0352(2) 0.1979(2) 0.0478(8) Uani 1 1 d . . . . .
H24A H 0.1671 0.0094 0.1595 0.072 Uiso 1 1 calc R U . . .
H24B H 0.1241 -0.0616 0.2313 0.072 Uiso 1 1 calc R U . . .
H24C H 0.2151 -0.0782 0.1807 0.072 Uiso 1 1 calc R U . . .
C12 C 0.7881(2) 0.2727(2) 0.13581(16) 0.0474(8) Uani 1 1 d . . . . .
H12A H 0.7641 0.3200 0.1047 0.071 Uiso 1 1 calc R U . . .
H12B H 0.7650 0.2190 0.1328 0.071 Uiso 1 1 calc R U . . .
H12C H 0.8563 0.2775 0.1227 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7174(2) 0.1802(3) 0.42105(18) 0.0517(8) Uani 1 1 d . . . . .
H47A H 0.7170 0.1237 0.4539 0.077 Uiso 1 1 calc R U . . .
H47B H 0.7797 0.2089 0.4084 0.077 Uiso 1 1 calc R U . . .
H47C H 0.7007 0.1749 0.3798 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6821(2) 0.0248(2) 0.2063(2) 0.0516(8) Uani 1 1 d . . . . .
H9A H 0.6698 0.0537 0.1611 0.077 Uiso 1 1 calc R U . . .
H9B H 0.7183 -0.0242 0.2038 0.077 Uiso 1 1 calc R U . . .
H9C H 0.7174 0.0641 0.2199 0.077 Uiso 1 1 calc R U . . .
C52 C 0.2648(2) 0.2850(3) 0.54482(17) 0.0541(9) Uani 1 1 d . . . . .
H52A H 0.2482 0.2327 0.5837 0.081 Uiso 1 1 calc R U . . .
H52B H 0.2104 0.3186 0.5422 0.081 Uiso 1 1 calc R U . . .
H52C H 0.3151 0.3179 0.5513 0.081 Uiso 1 1 calc R U . . .
C50 C 0.2153(2) 0.2197(3) 0.46368(18) 0.0571(9) Uani 1 1 d . . . . .
H50A H 0.2375 0.2025 0.4225 0.086 Uiso 1 1 calc R U . . .
H50B H 0.1668 0.2594 0.4561 0.086 Uiso 1 1 calc R U . . .
H50C H 0.1898 0.1695 0.5030 0.086 Uiso 1 1 calc R U . . .
C36 C -0.0543(2) 0.2845(3) 0.27939(19) 0.0573(9) Uani 1 1 d . . . . .
H36A H -0.0926 0.3305 0.2869 0.086 Uiso 1 1 calc R U . . .
H36B H -0.0887 0.2297 0.3058 0.086 Uiso 1 1 calc R U . . .
H36C H -0.0392 0.2897 0.2304 0.086 Uiso 1 1 calc R U . . .
C38 C 0.0120(2) 0.2790(3) 0.38026(17) 0.0554(9) Uani 1 1 d . . . . .
H38A H 0.0690 0.2869 0.3949 0.083 Uiso 1 1 calc R U . . .
H38B H -0.0171 0.2218 0.4058 0.083 Uiso 1 1 calc R U . . .
H38C H -0.0313 0.3210 0.3895 0.083 Uiso 1 1 calc R U . . .
C99 C 1.0259(5) 1.0303(5) 0.4816(4) 0.0531(16) Uiso 0.5 1 d . . P . .
H99A H 1.0465 1.0559 0.5134 0.064 Uiso 0.5 1 calc R U P . .
H99B H 0.9856 1.0711 0.4582 0.064 Uiso 0.5 1 calc R U P . .
C97 C 1.1808(6) 0.9946(5) 0.4517(4) 0.066(2) Uiso 0.5 1 d . . P . .
H97A H 1.2367 1.0005 0.4148 0.098 Uiso 0.5 1 calc R U P . .
H97B H 1.1614 0.9343 0.4745 0.098 Uiso 0.5 1 calc R U P . .
H97C H 1.1946 1.0201 0.4851 0.098 Uiso 0.5 1 calc R U P . .
C98 C 1.1139(7) 1.0331(7) 0.4256(5) 0.084(3) Uiso 0.5 1 d . . P . .
H98A H 1.0985 1.0056 0.3932 0.100 Uiso 0.5 1 calc R U P . .
H98B H 1.1355 1.0929 0.3995 0.100 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C3 1.724(2) . ?
P2 C1 1.767(2) . ?
P1 C1 1.793(2) . ?
P1 C6 1.747(3) . ?
F22 C96 1.334(3) . ?
F17 C80 1.353(3) . ?
F16 C80 1.334(3) . ?
F19 C95 1.343(3) . ?
F21 C95 1.342(3) . ?
F20 C95 1.330(3) . ?
F23 C96 1.332(3) . ?
F13 C79 1.330(3) . ?
F15 C79 1.341(3) . ?
F24 C96 1.342(3) . ?
F18 C80 1.330(3) . ?
F4 C87 1.335(3) . ?
O2 C10 1.335(3) . ?
O2 C11 1.457(3) . ?
O1 C10 1.205(3) . ?
O4 C7 1.329(3) . ?
O4 C8 1.461(3) . ?
F6 C87 1.313(3) . ?
F14 C79 1.339(3) . ?
N3 C4 1.334(3) . ?
N3 C53 1.441(3) . ?
N3 C39 1.475(3) . ?
F9 C71 1.317(3) . ?
O3 C7 1.202(3) . ?
N4 C4 1.339(3) . ?
N4 C41 1.442(3) . ?
N4 C40 1.472(3) . ?
N2 C2 1.374(3) . ?
N2 C15 1.451(3) . ?
N2 C14 1.475(3) . ?
F5 C87 1.337(3) . ?
F2 C88 1.319(4) . ?
N1 C2 1.354(3) . ?
N1 C27 1.441(3) . ?
N1 C13 1.473(3) . ?
F11 C72 1.312(4) . ?
F10 C72 1.346(4) . ?
F3 C88 1.335(4) . ?
F12 C72 1.303(3) . ?
F1 C88 1.309(4) . ?
C4 C3 1.479(3) . ?
C65 C66 1.397(3) . ?
C65 C70 1.404(3) . ?
C65 B1 1.637(3) . ?
C73 C74 1.403(3) . ?
C73 C78 1.395(3) . ?
C73 B1 1.638(3) . ?
C91 C92 1.379(3) . ?
C91 C90 1.402(3) . ?
C91 C96 1.499(3) . ?
C3 C5 1.458(3) . ?
C2 C1 1.424(3) . ?
C89 C94 1.401(3) . ?
C89 C90 1.398(3) . ?
C89 B1 1.641(3) . ?
C81 C86 1.396(3) . ?
C81 C82 1.402(3) . ?
C81 B1 1.634(3) . ?
C93 C94 1.394(3) . ?
C93 C92 1.390(3) . ?
C93 C95 1.491(3) . ?
F8 C71 1.323(4) . ?
C94 H94 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.398(3) . ?
C53 C54 1.401(3) . ?
C53 C58 1.403(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.388(3) . ?
C54 C63 1.520(4) . ?
C54 C55 1.397(4) . ?
C92 H92 0.9500 . ?
C75 C76 1.395(3) . ?
C75 C80 1.497(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(3) . ?
C5 C10 1.511(3) . ?
C5 C6 1.373(3) . ?
C85 C84 1.377(3) . ?
C85 C87 1.496(4) . ?
C27 C32 1.400(3) . ?
C27 C28 1.403(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.393(4) . ?
C70 H70 0.9500 . ?
C70 C69 1.393(3) . ?
C90 H90 0.9500 . ?
C78 H78 0.9500 . ?
C78 C77 1.394(3) . ?
C15 C16 1.407(3) . ?
C15 C20 1.405(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.393(3) . ?
C16 C25 1.524(4) . ?
C16 C17 1.393(4) . ?
C77 C76 1.388(4) . ?
C77 C79 1.491(4) . ?
C41 C46 1.404(4) . ?
C41 C42 1.405(3) . ?
C67 C68 1.387(4) . ?
C67 C72 1.496(3) . ?
C58 C60 1.515(3) . ?
C58 C57 1.397(4) . ?
C20 C22 1.514(4) . ?
C20 C19 1.394(4) . ?
C32 C34 1.518(3) . ?
C32 C31 1.394(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.509(4) . ?
C69 C68 1.387(3) . ?
C69 C71 1.497(3) . ?
C46 C48 1.522(4) . ?
C46 C45 1.388(4) . ?
C76 H76 0.9500 . ?
C60 H60 1.0000 . ?
C60 C59 1.529(3) . ?
C60 C61 1.529(3) . ?
C83 C88 1.496(4) . ?
C6 C7 1.498(3) . ?
C68 H68 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.509(4) . ?
F7 C71 1.265(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C22 H22 1.0000 . ?
C22 C23 1.529(4) . ?
C22 C21 1.522(4) . ?
C63 H63 1.0000 . ?
C63 C64 1.536(4) . ?
C63 C62 1.535(4) . ?
C34 H34 1.0000 . ?
C34 C33 1.530(4) . ?
C34 C35 1.526(4) . ?
C28 C29 1.398(4) . ?
C28 C37 1.510(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.380(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(4) . ?
C42 C51 1.519(4) . ?
C42 C43 1.392(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.530(4) . ?
C25 C24 1.538(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C56 1.381(4) . ?
C56 H56 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.383(4) . ?
C48 H48 1.0000 . ?
C48 C49 1.541(4) . ?
C48 C47 1.529(4) . ?
C51 H51 1.0000 . ?
C51 C52 1.522(4) . ?
C51 C50 1.541(4) . ?
C17 H17 0.9500 . ?
C30 H30 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.370(5) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.492(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(5) . ?
C37 H37 1.0000 . ?
C37 C36 1.534(5) . ?
C37 C38 1.534(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C44 H44 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C99 C99 1.208(14) 2_776 ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C98 1.538(12) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.308(12) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P2 C1 103.82(11) . . ?
C6 P1 C1 102.01(11) . . ?
C10 O2 C11 116.5(2) . . ?
C7 O4 C8 116.4(2) . . ?
C4 N3 C53 131.43(19) . . ?
C4 N3 C39 110.51(19) . . ?
C53 N3 C39 118.04(18) . . ?
C4 N4 C41 127.56(19) . . ?
C4 N4 C40 110.74(19) . . ?
C41 N4 C40 119.67(19) . . ?
C2 N2 C15 129.24(19) . . ?
C2 N2 C14 110.35(19) . . ?
C15 N2 C14 117.82(18) . . ?
C2 N1 C27 130.79(19) . . ?
C2 N1 C13 111.39(19) . . ?
C27 N1 C13 117.10(19) . . ?
N3 C4 N4 110.81(19) . . ?
N3 C4 C3 126.9(2) . . ?
N4 C4 C3 122.3(2) . . ?
C66 C65 C70 116.0(2) . . ?
C66 C65 B1 122.3(2) . . ?
C70 C65 B1 121.3(2) . . ?
C74 C73 B1 119.8(2) . . ?
C78 C73 C74 115.8(2) . . ?
C78 C73 B1 124.1(2) . . ?
C92 C91 C90 120.9(2) . . ?
C92 C91 C96 120.7(2) . . ?
C90 C91 C96 118.4(2) . . ?
C4 C3 P2 118.81(16) . . ?
C5 C3 P2 125.59(17) . . ?
C5 C3 C4 115.6(2) . . ?
N2 C2 C1 121.9(2) . . ?
N1 C2 N2 108.19(19) . . ?
N1 C2 C1 129.9(2) . . ?
C94 C89 B1 121.7(2) . . ?
C90 C89 C94 115.9(2) . . ?
C90 C89 B1 122.0(2) . . ?
C86 C81 C82 116.0(2) . . ?
C86 C81 B1 121.6(2) . . ?
C82 C81 B1 122.0(2) . . ?
C94 C93 C95 118.9(2) . . ?
C92 C93 C94 120.8(2) . . ?
C92 C93 C95 120.3(2) . . ?
C89 C94 H94 118.9 . . ?
C93 C94 C89 122.2(2) . . ?
C93 C94 H94 118.9 . . ?
C81 C86 H86 119.0 . . ?
C81 C86 C85 122.0(2) . . ?
C85 C86 H86 119.0 . . ?
C54 C53 N3 117.2(2) . . ?
C54 C53 C58 122.8(2) . . ?
C58 C53 N3 119.3(2) . . ?
C73 C74 H74 118.9 . . ?
C75 C74 C73 122.3(2) . . ?
C75 C74 H74 118.9 . . ?
C53 C54 C63 122.7(2) . . ?
C55 C54 C53 117.5(2) . . ?
C55 C54 C63 119.7(2) . . ?
C91 C92 C93 118.2(2) . . ?
C91 C92 H92 120.9 . . ?
C93 C92 H92 120.9 . . ?
C74 C75 C76 121.0(2) . . ?
C74 C75 C80 118.7(2) . . ?
C76 C75 C80 120.2(2) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.2(2) . . ?
C67 C66 H66 118.9 . . ?
C3 C5 C10 116.0(2) . . ?
C6 C5 C3 122.7(2) . . ?
C6 C5 C10 121.0(2) . . ?
O2 C10 C5 110.06(19) . . ?
O1 C10 O2 124.1(2) . . ?
O1 C10 C5 125.6(2) . . ?
C86 C85 C87 118.5(2) . . ?
C84 C85 C86 121.1(2) . . ?
C84 C85 C87 120.4(2) . . ?
C32 C27 N1 118.7(2) . . ?
C32 C27 C28 121.9(2) . . ?
C28 C27 N1 118.6(2) . . ?
C85 C84 H84 121.0 . . ?
C85 C84 C83 117.9(2) . . ?
C83 C84 H84 121.0 . . ?
C65 C70 H70 119.0 . . ?
C69 C70 C65 122.0(2) . . ?
C69 C70 H70 119.0 . . ?
C91 C90 H90 119.0 . . ?
C89 C90 C91 122.0(2) . . ?
C89 C90 H90 119.0 . . ?
P2 C1 P1 120.41(13) . . ?
C2 C1 P2 125.47(18) . . ?
C2 C1 P1 113.38(16) . . ?
C73 C78 H78 118.9 . . ?
C77 C78 C73 122.3(2) . . ?
C77 C78 H78 118.9 . . ?
C16 C15 N2 117.9(2) . . ?
C20 C15 N2 119.8(2) . . ?
C20 C15 C16 121.9(2) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 C81 122.0(2) . . ?
C83 C82 H82 119.0 . . ?
C15 C16 C25 123.0(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C25 119.2(2) . . ?
C78 C77 C79 118.5(2) . . ?
C76 C77 C78 121.1(2) . . ?
C76 C77 C79 120.3(2) . . ?
C46 C41 N4 118.8(2) . . ?
C46 C41 C42 122.6(2) . . ?
C42 C41 N4 118.3(2) . . ?
C66 C67 C72 119.1(2) . . ?
C68 C67 C66 120.8(2) . . ?
C68 C67 C72 120.1(2) . . ?
C53 C58 C60 122.5(2) . . ?
C57 C58 C53 117.0(2) . . ?
C57 C58 C60 120.5(2) . . ?
F22 C96 F24 105.1(2) . . ?
F22 C96 C91 112.9(2) . . ?
F23 C96 F22 106.8(2) . . ?
F23 C96 F24 106.3(2) . . ?
F23 C96 C91 113.2(2) . . ?
F24 C96 C91 111.91(19) . . ?
C15 C20 C22 123.2(2) . . ?
C19 C20 C15 117.5(2) . . ?
C19 C20 C22 119.2(2) . . ?
C27 C32 C34 122.2(2) . . ?
C31 C32 C27 118.0(2) . . ?
C31 C32 C34 119.7(2) . . ?
N2 C14 H14A 111.3 . . ?
N2 C14 H14B 111.3 . . ?
N2 C14 C13 102.46(19) . . ?
H14A C14 H14B 109.2 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C70 C69 C71 120.1(2) . . ?
C68 C69 C70 120.7(2) . . ?
C68 C69 C71 119.2(2) . . ?
C41 C46 C48 123.4(2) . . ?
C45 C46 C41 117.1(2) . . ?
C45 C46 C48 119.3(2) . . ?
C75 C76 H76 121.3 . . ?
C77 C76 C75 117.5(2) . . ?
C77 C76 H76 121.3 . . ?
C58 C60 H60 108.0 . . ?
C58 C60 C59 110.2(2) . . ?
C58 C60 C61 112.0(2) . . ?
C59 C60 H60 108.0 . . ?
C61 C60 H60 108.0 . . ?
C61 C60 C59 110.4(2) . . ?
C84 C83 C82 120.9(2) . . ?
C84 C83 C88 118.8(2) . . ?
C82 C83 C88 120.4(2) . . ?
F19 C95 C93 112.0(2) . . ?
F21 C95 F19 106.1(2) . . ?
F21 C95 C93 112.9(2) . . ?
F20 C95 F19 106.3(2) . . ?
F20 C95 F21 106.3(2) . . ?
F20 C95 C93 112.6(2) . . ?
C5 C6 P1 125.87(19) . . ?
C5 C6 C7 118.9(2) . . ?
C7 C6 P1 115.11(17) . . ?
C67 C68 C69 118.2(2) . . ?
C67 C68 H68 120.9 . . ?
C69 C68 H68 120.9 . . ?
F17 C80 C75 111.3(2) . . ?
F16 C80 F17 105.7(2) . . ?
F16 C80 C75 113.3(2) . . ?
F18 C80 F17 106.0(2) . . ?
F18 C80 F16 107.1(2) . . ?
F18 C80 C75 112.9(2) . . ?
N3 C39 H39A 111.1 . . ?
N3 C39 H39B 111.1 . . ?
N3 C39 C40 103.18(19) . . ?
H39A C39 H39B 109.1 . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
N1 C13 C14 102.2(2) . . ?
N1 C13 H13A 111.3 . . ?
N1 C13 H13B 111.3 . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C20 C22 H22 107.7 . . ?
C20 C22 C23 112.5(2) . . ?
C20 C22 C21 110.8(2) . . ?
C23 C22 H22 107.7 . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 110.4(2) . . ?
C54 C63 H63 108.0 . . ?
C54 C63 C64 109.6(2) . . ?
C54 C63 C62 112.8(2) . . ?
C64 C63 H63 108.0 . . ?
C62 C63 H63 108.0 . . ?
C62 C63 C64 110.4(2) . . ?
C32 C34 H34 107.7 . . ?
C32 C34 C33 110.6(2) . . ?
C32 C34 C35 112.2(2) . . ?
C33 C34 H34 107.7 . . ?
C35 C34 H34 107.7 . . ?
C35 C34 C33 110.6(2) . . ?
C27 C28 C37 122.3(2) . . ?
C29 C28 C27 117.5(2) . . ?
C29 C28 C37 119.9(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(2) . . ?
C56 C55 H55 119.5 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C41 C42 C51 123.1(2) . . ?
C43 C42 C41 117.0(3) . . ?
C43 C42 C51 119.6(2) . . ?
O4 C7 C6 110.5(2) . . ?
O3 C7 O4 124.9(2) . . ?
O3 C7 C6 124.6(2) . . ?
F4 C87 F5 104.2(2) . . ?
F4 C87 C85 112.9(2) . . ?
F6 C87 F4 108.2(2) . . ?
F6 C87 F5 105.6(3) . . ?
F6 C87 C85 113.1(2) . . ?
F5 C87 C85 112.2(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.3 . . ?
C16 C25 H25 108.1 . . ?
C16 C25 C26 111.7(2) . . ?
C16 C25 C24 110.8(2) . . ?
C26 C25 H25 108.1 . . ?
C26 C25 C24 110.1(2) . . ?
C24 C25 H25 108.1 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C40 C39 103.19(19) . . ?
N4 C40 H40A 111.1 . . ?
N4 C40 H40B 111.1 . . ?
C39 C40 H40A 111.1 . . ?
C39 C40 H40B 111.1 . . ?
H40A C40 H40B 109.1 . . ?
F13 C79 F15 106.1(2) . . ?
F13 C79 F14 107.2(2) . . ?
F13 C79 C77 113.8(2) . . ?
F15 C79 C77 112.3(2) . . ?
F14 C79 F15 105.1(2) . . ?
F14 C79 C77 111.8(2) . . ?
F11 C72 F10 102.9(3) . . ?
F11 C72 C67 113.2(2) . . ?
F10 C72 C67 111.9(2) . . ?
F12 C72 F11 108.5(3) . . ?
F12 C72 F10 105.4(3) . . ?
F12 C72 C67 114.1(2) . . ?
F9 C71 F8 102.3(3) . . ?
F9 C71 C69 113.8(2) . . ?
F8 C71 C69 112.8(2) . . ?
F7 C71 F9 107.3(3) . . ?
F7 C71 F8 105.7(3) . . ?
F7 C71 C69 113.9(3) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 C58 121.4(2) . . ?
C56 C57 H57 119.3 . . ?
C55 C56 C57 120.4(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C46 C48 H48 108.2 . . ?
C46 C48 C49 109.3(2) . . ?
C46 C48 C47 113.2(2) . . ?
C49 C48 H48 108.2 . . ?
C47 C48 H48 108.2 . . ?
C47 C48 C49 109.6(2) . . ?
C42 C51 H51 108.3 . . ?
C42 C51 C52 109.2(2) . . ?
C42 C51 C50 112.5(3) . . ?
C52 C51 H51 108.3 . . ?
C52 C51 C50 110.0(3) . . ?
C50 C51 H51 108.3 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.6(3) . . ?
C44 C45 H45 119.2 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O2 C11 H11A 110.2 . . ?
O2 C11 H11B 110.2 . . ?
O2 C11 C12 107.6(2) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
F2 C88 F3 105.0(3) . . ?
F2 C88 C83 113.7(2) . . ?
F3 C88 C83 112.1(2) . . ?
F1 C88 F2 107.6(3) . . ?
F1 C88 F3 105.2(3) . . ?
F1 C88 C83 112.6(3) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(3) . . ?
C44 C43 H43 119.5 . . ?
C28 C37 H37 108.5 . . ?
C28 C37 C36 109.9(3) . . ?
C28 C37 C38 112.1(3) . . ?
C36 C37 H37 108.5 . . ?
C38 C37 H37 108.5 . . ?
C38 C37 C36 109.2(3) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C45 C44 C43 120.3(3) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C65 B1 C73 103.50(18) . . ?
C65 B1 C89 112.97(18) . . ?
C73 B1 C89 111.57(18) . . ?
C81 B1 C65 112.52(18) . . ?
C81 B1 C73 113.62(19) . . ?
C81 B1 C89 103.00(18) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
O4 C8 C9 110.8(3) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C99 C99 H99A 105.2 2_776 . ?
C99 C99 H99B 105.2 2_776 . ?
C99 C99 C98 128.4(10) 2_776 . ?
H99A C99 H99B 105.9 . . ?
C98 C99 H99A 105.2 . . ?
C98 C99 H99B 105.2 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C99 C98 H98A 109.2 . . ?
C99 C98 H98B 109.2 . . ?
C97 C98 C99 111.9(9) . . ?
C97 C98 H98A 109.2 . . ?
C97 C98 H98B 109.2 . . ?
H98A C98 H98B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C3 C5 C10 139.49(19) . . . . ?
P2 C3 C5 C6 -34.1(3) . . . . ?
P1 C6 C7 O4 36.9(3) . . . . ?
P1 C6 C7 O3 -141.4(2) . . . . ?
N3 C4 C3 P2 -55.3(3) . . . . ?
N3 C4 C3 C5 126.7(2) . . . . ?
N3 C53 C54 C63 -2.1(3) . . . . ?
N3 C53 C54 C55 173.5(2) . . . . ?
N3 C53 C58 C60 7.7(3) . . . . ?
N3 C53 C58 C57 -172.1(2) . . . . ?
N3 C39 C40 N4 11.9(3) . . . . ?
N4 C4 C3 P2 124.7(2) . . . . ?
N4 C4 C3 C5 -53.2(3) . . . . ?
N4 C41 C46 C48 3.8(3) . . . . ?
N4 C41 C46 C45 178.7(2) . . . . ?
N4 C41 C42 C51 -6.0(3) . . . . ?
N4 C41 C42 C43 179.9(2) . . . . ?
N2 C2 C1 P2 168.73(17) . . . . ?
N2 C2 C1 P1 -21.2(3) . . . . ?
N2 C15 C16 C25 -10.4(4) . . . . ?
N2 C15 C16 C17 170.3(2) . . . . ?
N2 C15 C20 C22 5.9(3) . . . . ?
N2 C15 C20 C19 -171.5(2) . . . . ?
N2 C14 C13 N1 -22.3(2) . . . . ?
N1 C2 C1 P2 -12.1(4) . . . . ?
N1 C2 C1 P1 158.0(2) . . . . ?
N1 C27 C32 C34 -3.0(3) . . . . ?
N1 C27 C32 C31 173.0(2) . . . . ?
N1 C27 C28 C29 -172.1(2) . . . . ?
N1 C27 C28 C37 2.0(4) . . . . ?
C4 N3 C53 C54 97.8(3) . . . . ?
C4 N3 C53 C58 -92.1(3) . . . . ?
C4 N3 C39 C40 -11.7(3) . . . . ?
C4 N4 C41 C46 121.8(3) . . . . ?
C4 N4 C41 C42 -64.7(3) . . . . ?
C4 N4 C40 C39 -9.1(3) . . . . ?
C4 C3 C5 C10 -42.7(3) . . . . ?
C4 C3 C5 C6 143.7(2) . . . . ?
C65 C66 C67 C68 -0.7(4) . . . . ?
C65 C66 C67 C72 178.5(2) . . . . ?
C65 C70 C69 C68 -0.8(4) . . . . ?
C65 C70 C69 C71 177.2(2) . . . . ?
C73 C74 C75 C76 -0.1(3) . . . . ?
C73 C74 C75 C80 176.3(2) . . . . ?
C73 C78 C77 C76 1.2(4) . . . . ?
C73 C78 C77 C79 -175.7(2) . . . . ?
C3 P2 C1 P1 30.58(16) . . . . ?
C3 P2 C1 C2 -159.94(19) . . . . ?
C3 C5 C10 O2 -140.7(2) . . . . ?
C3 C5 C10 O1 34.4(3) . . . . ?
C3 C5 C6 P1 12.1(3) . . . . ?
C3 C5 C6 C7 -163.4(2) . . . . ?
C2 N2 C15 C16 128.6(3) . . . . ?
C2 N2 C15 C20 -59.0(3) . . . . ?
C2 N2 C14 C13 20.1(3) . . . . ?
C2 N1 C27 C32 90.8(3) . . . . ?
C2 N1 C27 C28 -99.1(3) . . . . ?
C2 N1 C13 C14 19.2(3) . . . . ?
C81 C86 C85 C84 0.5(4) . . . . ?
C81 C86 C85 C87 179.8(2) . . . . ?
C81 C82 C83 C84 2.0(4) . . . . ?
C81 C82 C83 C88 -178.5(2) . . . . ?
C94 C89 C90 C91 1.7(3) . . . . ?
C94 C89 B1 C65 -39.4(3) . . . . ?
C94 C89 B1 C73 -155.5(2) . . . . ?
C94 C89 B1 C81 82.3(2) . . . . ?
C94 C93 C92 C91 1.2(3) . . . . ?
C94 C93 C95 F19 48.8(3) . . . . ?
C94 C93 C95 F21 168.5(2) . . . . ?
C94 C93 C95 F20 -71.0(3) . . . . ?
C86 C81 C82 C83 -1.5(3) . . . . ?
C86 C81 B1 C65 36.2(3) . . . . ?
C86 C81 B1 C73 153.4(2) . . . . ?
C86 C81 B1 C89 -85.8(2) . . . . ?
C86 C85 C84 C83 0.0(4) . . . . ?
C86 C85 C87 F4 178.6(2) . . . . ?
C86 C85 C87 F6 55.3(3) . . . . ?
C86 C85 C87 F5 -64.0(3) . . . . ?
C53 N3 C4 N4 -171.9(2) . . . . ?
C53 N3 C4 C3 8.2(4) . . . . ?
C53 N3 C39 C40 166.9(2) . . . . ?
C53 C54 C63 C64 109.1(3) . . . . ?
C53 C54 C63 C62 -127.5(3) . . . . ?
C53 C54 C55 C56 -2.6(4) . . . . ?
C53 C58 C60 C59 107.1(3) . . . . ?
C53 C58 C60 C61 -129.5(3) . . . . ?
C53 C58 C57 C56 0.2(3) . . . . ?
C74 C73 C78 C77 -1.8(3) . . . . ?
C74 C73 B1 C65 -80.2(2) . . . . ?
C74 C73 B1 C89 41.6(3) . . . . ?
C74 C73 B1 C81 157.5(2) . . . . ?
C74 C75 C76 C77 -0.6(3) . . . . ?
C74 C75 C80 F17 -80.3(3) . . . . ?
C74 C75 C80 F16 160.8(2) . . . . ?
C74 C75 C80 F18 38.8(3) . . . . ?
C54 C53 C58 C60 177.2(2) . . . . ?
C54 C53 C58 C57 -2.6(3) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C92 C91 C90 C89 -0.7(3) . . . . ?
C92 C91 C96 F22 -131.5(2) . . . . ?
C92 C91 C96 F23 -10.0(3) . . . . ?
C92 C91 C96 F24 110.1(3) . . . . ?
C92 C93 C94 C89 -0.1(3) . . . . ?
C92 C93 C95 F19 -131.8(2) . . . . ?
C92 C93 C95 F21 -12.1(3) . . . . ?
C92 C93 C95 F20 108.4(3) . . . . ?
C66 C65 C70 C69 1.0(3) . . . . ?
C66 C65 B1 C73 87.8(3) . . . . ?
C66 C65 B1 C89 -33.1(3) . . . . ?
C66 C65 B1 C81 -149.2(2) . . . . ?
C66 C67 C68 C69 0.9(4) . . . . ?
C66 C67 C72 F11 -67.0(4) . . . . ?
C66 C67 C72 F10 48.7(3) . . . . ?
C66 C67 C72 F12 168.2(3) . . . . ?
C5 C6 C7 O4 -147.2(2) . . . . ?
C5 C6 C7 O3 34.5(4) . . . . ?
C10 O2 C11 C12 -156.7(2) . . . . ?
C10 C5 C6 P1 -161.23(18) . . . . ?
C10 C5 C6 C7 23.3(3) . . . . ?
C85 C84 C83 C82 -1.2(4) . . . . ?
C85 C84 C83 C88 179.3(2) . . . . ?
C27 N1 C2 N2 -176.9(2) . . . . ?
C27 N1 C2 C1 3.8(4) . . . . ?
C27 N1 C13 C14 -169.5(2) . . . . ?
C27 C32 C34 C33 114.9(3) . . . . ?
C27 C32 C34 C35 -121.0(3) . . . . ?
C27 C32 C31 C30 -2.4(4) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C27 C28 C37 C36 -104.1(3) . . . . ?
C27 C28 C37 C38 134.3(3) . . . . ?
C84 C85 C87 F4 -2.2(4) . . . . ?
C84 C85 C87 F6 -125.5(3) . . . . ?
C84 C85 C87 F5 115.2(3) . . . . ?
C84 C83 C88 F2 -166.2(3) . . . . ?
C84 C83 C88 F3 -47.3(4) . . . . ?
C84 C83 C88 F1 71.1(4) . . . . ?
C70 C65 C66 C67 -0.2(3) . . . . ?
C70 C65 B1 C73 -84.7(2) . . . . ?
C70 C65 B1 C89 154.5(2) . . . . ?
C70 C65 B1 C81 38.4(3) . . . . ?
C70 C69 C68 C67 -0.2(4) . . . . ?
C70 C69 C71 F9 147.9(3) . . . . ?
C70 C69 C71 F8 31.9(4) . . . . ?
C70 C69 C71 F7 -88.6(4) . . . . ?
C90 C91 C92 C93 -0.8(3) . . . . ?
C90 C91 C96 F22 50.4(3) . . . . ?
C90 C91 C96 F23 171.9(2) . . . . ?
C90 C91 C96 F24 -68.0(3) . . . . ?
C90 C89 C94 C93 -1.3(3) . . . . ?
C90 C89 B1 C65 147.8(2) . . . . ?
C90 C89 B1 C73 31.7(3) . . . . ?
C90 C89 B1 C81 -90.5(2) . . . . ?
C1 P2 C3 C4 -167.19(17) . . . . ?
C1 P2 C3 C5 10.5(2) . . . . ?
C1 P1 C6 C5 24.7(2) . . . . ?
C1 P1 C6 C7 -159.74(18) . . . . ?
C78 C73 C74 C75 1.2(3) . . . . ?
C78 C73 B1 C65 94.0(2) . . . . ?
C78 C73 B1 C89 -144.2(2) . . . . ?
C78 C73 B1 C81 -28.3(3) . . . . ?
C78 C77 C76 C75 0.0(3) . . . . ?
C78 C77 C79 F13 -170.3(2) . . . . ?
C78 C77 C79 F15 -49.8(3) . . . . ?
C78 C77 C79 F14 68.1(3) . . . . ?
C15 N2 C2 N1 152.3(2) . . . . ?
C15 N2 C2 C1 -28.4(4) . . . . ?
C15 N2 C14 C13 -143.4(2) . . . . ?
C15 C16 C25 C26 -126.4(3) . . . . ?
C15 C16 C25 C24 110.5(3) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C15 C20 C22 C23 135.6(2) . . . . ?
C15 C20 C22 C21 -100.3(3) . . . . ?
C15 C20 C19 C18 1.4(4) . . . . ?
C82 C81 C86 C85 0.2(3) . . . . ?
C82 C81 B1 C65 -152.2(2) . . . . ?
C82 C81 B1 C73 -35.0(3) . . . . ?
C82 C81 B1 C89 85.8(2) . . . . ?
C82 C83 C88 F2 14.4(4) . . . . ?
C82 C83 C88 F3 133.3(3) . . . . ?
C82 C83 C88 F1 -108.4(3) . . . . ?
C16 C15 C20 C22 178.0(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C41 N4 C4 N3 165.5(2) . . . . ?
C41 N4 C4 C3 -14.6(3) . . . . ?
C41 N4 C40 C39 -174.1(2) . . . . ?
C41 C46 C48 C49 105.2(3) . . . . ?
C41 C46 C48 C47 -132.4(3) . . . . ?
C41 C46 C45 C44 -0.6(4) . . . . ?
C41 C42 C51 C52 -97.3(3) . . . . ?
C41 C42 C51 C50 140.3(3) . . . . ?
C41 C42 C43 C44 3.3(4) . . . . ?
C58 C53 C54 C63 -171.9(2) . . . . ?
C58 C53 C54 C55 3.8(3) . . . . ?
C58 C57 C56 C55 0.9(4) . . . . ?
C96 C91 C92 C93 -178.8(2) . . . . ?
C96 C91 C90 C89 177.4(2) . . . . ?
C20 C15 C16 C25 177.4(2) . . . . ?
C20 C15 C16 C17 -2.0(4) . . . . ?
C20 C19 C18 C17 -1.9(4) . . . . ?
C32 C27 C28 C29 -2.4(4) . . . . ?
C32 C27 C28 C37 171.7(3) . . . . ?
C32 C31 C30 C29 0.8(4) . . . . ?
C14 N2 C2 N1 -8.7(3) . . . . ?
C14 N2 C2 C1 170.6(2) . . . . ?
C14 N2 C15 C16 -71.6(3) . . . . ?
C14 N2 C15 C20 100.8(3) . . . . ?
C46 C41 C42 C51 167.3(2) . . . . ?
C46 C41 C42 C43 -6.7(4) . . . . ?
C46 C45 C44 C43 -2.6(4) . . . . ?
C76 C75 C80 F17 96.1(3) . . . . ?
C76 C75 C80 F16 -22.8(3) . . . . ?
C76 C75 C80 F18 -144.8(2) . . . . ?
C76 C77 C79 F13 12.8(3) . . . . ?
C76 C77 C79 F15 133.3(2) . . . . ?
C76 C77 C79 F14 -108.8(3) . . . . ?
C60 C58 C57 C56 -179.6(2) . . . . ?
C95 C93 C94 C89 179.3(2) . . . . ?
C95 C93 C92 C91 -178.2(2) . . . . ?
C6 P1 C1 P2 -45.36(16) . . . . ?
C6 P1 C1 C2 143.96(17) . . . . ?
C6 C5 C10 O2 33.0(3) . . . . ?
C6 C5 C10 O1 -151.9(3) . . . . ?
C68 C67 C72 F11 112.2(3) . . . . ?
C68 C67 C72 F10 -132.1(3) . . . . ?
C68 C67 C72 F12 -12.6(4) . . . . ?
C68 C69 C71 F9 -34.0(4) . . . . ?
C68 C69 C71 F8 -150.0(3) . . . . ?
C68 C69 C71 F7 89.5(4) . . . . ?
C80 C75 C76 C77 -176.9(2) . . . . ?
C39 N3 C4 N4 6.5(3) . . . . ?
C39 N3 C4 C3 -173.4(2) . . . . ?
C39 N3 C53 C54 -80.5(3) . . . . ?
C39 N3 C53 C58 89.6(3) . . . . ?
C13 N1 C2 N2 -7.1(3) . . . . ?
C13 N1 C2 C1 173.6(2) . . . . ?
C13 N1 C27 C32 -78.5(3) . . . . ?
C13 N1 C27 C28 91.6(3) . . . . ?
C22 C20 C19 C18 -176.1(2) . . . . ?
C63 C54 C55 C56 173.2(2) . . . . ?
C34 C32 C31 C30 173.7(2) . . . . ?
C28 C27 C32 C34 -172.8(2) . . . . ?
C28 C27 C32 C31 3.3(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C55 C54 C63 C64 -66.5(3) . . . . ?
C55 C54 C63 C62 57.0(3) . . . . ?
C31 C32 C34 C33 -61.1(3) . . . . ?
C31 C32 C34 C35 63.0(3) . . . . ?
C19 C20 C22 C23 -47.0(3) . . . . ?
C19 C20 C22 C21 77.1(3) . . . . ?
C19 C18 C17 C16 0.3(4) . . . . ?
C42 C41 C46 C48 -169.5(2) . . . . ?
C42 C41 C46 C45 5.4(3) . . . . ?
C42 C43 C44 C45 1.2(4) . . . . ?
C7 O4 C8 C9 -84.5(3) . . . . ?
C87 C85 C84 C83 -179.2(2) . . . . ?
C29 C28 C37 C36 69.9(3) . . . . ?
C29 C28 C37 C38 -51.7(4) . . . . ?
C25 C16 C17 C18 -177.8(3) . . . . ?
C40 N4 C4 N3 1.9(3) . . . . ?
C40 N4 C4 C3 -178.1(2) . . . . ?
C40 N4 C41 C46 -76.0(3) . . . . ?
C40 N4 C41 C42 97.6(3) . . . . ?
C79 C77 C76 C75 176.9(2) . . . . ?
C72 C67 C68 C69 -178.3(2) . . . . ?
C71 C69 C68 C67 -178.2(2) . . . . ?
C57 C58 C60 C59 -73.0(3) . . . . ?
C57 C58 C60 C61 50.3(3) . . . . ?
C48 C46 C45 C44 174.6(2) . . . . ?
C51 C42 C43 C44 -170.9(3) . . . . ?
C17 C16 C25 C26 52.9(3) . . . . ?
C17 C16 C25 C24 -70.2(3) . . . . ?
C45 C46 C48 C49 -69.7(3) . . . . ?
C45 C46 C48 C47 52.7(3) . . . . ?
C11 O2 C10 O1 10.5(4) . . . . ?
C11 O2 C10 C5 -174.3(2) . . . . ?
C43 C42 C51 C52 76.6(3) . . . . ?
C43 C42 C51 C50 -45.8(3) . . . . ?
C37 C28 C29 C30 -173.6(3) . . . . ?
B1 C65 C66 C67 -173.0(2) . . . . ?
B1 C65 C70 C69 173.9(2) . . . . ?
B1 C73 C74 C75 175.9(2) . . . . ?
B1 C73 C78 C77 -176.2(2) . . . . ?
B1 C89 C94 C93 -174.5(2) . . . . ?
B1 C89 C90 C91 174.9(2) . . . . ?
B1 C81 C86 C85 172.3(2) . . . . ?
B1 C81 C82 C83 -173.5(2) . . . . ?
C8 O4 C7 O3 -0.3(4) . . . . ?
C8 O4 C7 C6 -178.6(2) . . . . ?
C99 C99 C98 C97 -68.0(16) 2_776 . . . ?


_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 3.012
_oxdiff_exptl_absorpt_empirical_full_min 0.584
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2215143'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C75 H95 F N4 O2 P2 S)'
_chemical_formula_sum            'C300 H380 F4 N16 O8 P8 S4'
_chemical_formula_weight         4790.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   26.0037(8)
_cell_length_b                   13.0979(3)
_cell_length_c                   40.7620(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.402(2)
_cell_angle_gamma                90
_cell_volume                     13821.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22329
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.7520
_cell_measurement_theta_min      3.5510
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            85375
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         3.541
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  73.00   0.50   30.00    --    0.00  38.00 -90.00   52
  2  ω     46.00  89.00   0.50   30.00    --    0.00  63.00 -21.52   86
  3  ω    -89.00 -32.00   0.50   30.00    --    0.00 -38.00   0.00  114
  4  ω    -12.00  14.00   0.50   30.00    --    0.00  38.00 -90.00   52
  5  ω    -24.00  30.00   0.50   30.00    --    0.00  63.00 -21.52  108
  6  ω      6.00 126.00   0.50  110.00    --   95.20 -82.00-120.00  240
  7  ω      6.00  94.00   0.50  110.00    --   95.20 -30.00 -90.00  176
  8  ω      9.00 111.00   0.50  110.00    --   95.20 -61.00-120.00  204
  9  ω     27.00 100.00   0.50  110.00    --   95.20 -30.00  30.00  146
 10  ω    137.00 163.00   0.50  110.00    --   95.20  15.00-150.00   52
 11  ω    150.00 176.00   0.50  110.00    --   95.20  30.00  60.00   52
 12  ω     74.00 126.00   0.50  110.00    --   95.20  15.00-150.00  104
 13  ω     80.00 110.00   0.50  110.00    --   95.20 -61.00 -60.00   60
 14  ω     85.00 111.00   0.50  110.00    --   95.20 -82.00-150.00   52
 15  ω     88.00 127.00   0.50  110.00    --   95.20 -82.00 -60.00   78
 16  ω     82.00 130.00   0.50  110.00    --   95.20  30.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0461167000
_diffrn_orient_matrix_UB_12      0.0742789000
_diffrn_orient_matrix_UB_13      -0.0018716000
_diffrn_orient_matrix_UB_21      -0.0373491000
_diffrn_orient_matrix_UB_22      -0.0900354000
_diffrn_orient_matrix_UB_23      -0.0077298000
_diffrn_orient_matrix_UB_31      -0.0043709000
_diffrn_orient_matrix_UB_32      -0.0149257000
_diffrn_orient_matrix_UB_33      0.0371058000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19384
_reflns_number_total             27437
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1589
_refine_ls_number_reflns         27437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1283P)²+2.7336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F2A)=1-FVAR(1)
 Sof(F2)=FVAR(1)
 Sof(F1A)=1-FVAR(2)
 Sof(F1)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C36(H36), C62(H62), C146(H146), C149(H149), C33(H33), C134(H134), C71(H71),
 C59(H59), C120(H120), C137(H137), C45(H45), C123(H123), C107(H107), C111(H111),
  C49(H49), C74(H74)
3.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C50(H50A,H50B), C24(H24A,H24B), C125(H12A,H12B), C25(H25A,
 H25B), C126(H12C,H12D), C100(H10A,H10B), C99(H99A,H99B)
3.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C56(H56), C28(H28), C12(H12), C54(H54), C29(H29), C30(H30),
 C141(H141), C142(H142), C55(H55), C143(H143), C11(H11), C9(H9), C129(H129),
 C10(H10), C117(H117), C116(H116), C87(H87), C83(H83), C115(H115), C19(H19),
 C68(H68), C23(H23), C85(H85), C130(H130), C86(H86), C20(H20), C131(H131),
 C66(H66), C67(H67), C21(H21), C40(H40), C22(H22), C84(H84), C103(H103),
 C42(H42), C105(H105), C104(H104), C41(H41), C94(H94), C98(H98), C95(H95),
 C96(H96), C97(H97)
3.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C61(H61A,H61B,H61C), C58(H58A,H58B,H58C), C37(H37A,H37B,
 H37C), C32(H32A,H32B,H32C), C63(H63A,H63B,H63C), C14(H14A,H14B,H14C),
 C133(H13A,H13B,H13C), C135(H13D,H13E,H13F), C34(H34A,H34B,H34C), C92(H92A,H92B,
 H92C), C16(H16A,H16B,H16C), C60(H60A,H60B,H60C), C91(H91A,H91B,H91C), C72(H72A,
 H72B,H72C), C150(H15A,H15B,H15C), C89(H89A,H89B,H89C), C17(H17A,H17B,H17C),
 C119(H11A,H11B,H11C), C145(H14D,H14E,H14F), C70(H70A,H70B,H70C), C108(H10C,
 H10D,H10E), C148(H14G,H14H,H14I), C147(H14J,H14K,H14L), C110(H11D,H11E,H11F),
 C136(H13G,H13H,H13I), C109(H10F,H10G,H10H), C121(H12E,H12F,H12G), C138(H13J,
 H13K,H13L), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C73(H73A,H73B,H73C),
 C112(H11G,H11H,H11I), C122(H12H,H12I,H12J), C46(H46A,H46B,H46C), C124(H12K,
 H12L,H12M), C48(H48A,H48B,H48C), C75(H75A,H75B,H75C)
;
_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 0.15970(3) 0.90277(5) 0.51304(2) 0.02051(15) Uani 1 1 d . . . . .
S1 S 0.11855(3) 1.03853(5) 0.49919(2) 0.02851(16) Uani 1 1 d . . . . .
P2 P 0.26456(3) 0.98986(5) 0.48962(2) 0.02136(15) Uani 1 1 d . . . . .
P4 P 0.47260(3) 0.49679(6) 0.72616(2) 0.02560(17) Uani 1 1 d . . . . .
P3 P 0.59358(3) 0.52589(7) 0.73672(2) 0.03383(19) Uani 1 1 d . . . . .
S2 S 0.60646(4) 0.40925(8) 0.77044(3) 0.0505(2) Uani 1 1 d . . . . .
O1 O 0.29791(8) 1.08149(15) 0.59514(5) 0.0292(4) Uani 1 1 d . . . . .
O2 O 0.25972(7) 0.93215(15) 0.60524(5) 0.0271(4) Uani 1 1 d . . . . .
O3 O 0.47074(8) 0.74033(15) 0.80394(5) 0.0298(4) Uani 1 1 d . . . . .
O4 O 0.53178(8) 0.80887(15) 0.77532(6) 0.0341(5) Uani 1 1 d . . . . .
N7 N 0.40106(9) 0.49665(19) 0.78576(6) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.25269(8) 1.23364(16) 0.54901(5) 0.0190(4) Uani 1 1 d . . . . .
N1 N 0.31440(9) 1.20281(17) 0.51641(6) 0.0232(5) Uani 1 1 d . . . . .
F1 F 0.31268(8) 0.91505(17) 0.50092(6) 0.0341(7) Uani 0.745(5) 1 d . . P A 1
N4 N 0.18377(9) 0.72155(16) 0.47389(5) 0.0225(5) Uani 1 1 d . . . . .
N8 N 0.46527(8) 0.52942(18) 0.82423(5) 0.0215(5) Uani 1 1 d . . . . .
N5 N 0.51010(9) 0.44907(19) 0.65296(6) 0.0256(5) Uani 1 1 d . . . . .
N6 N 0.58548(9) 0.5277(2) 0.66307(6) 0.0306(6) Uani 1 1 d . . . . .
N3 N 0.24083(10) 0.78876(17) 0.44278(6) 0.0265(5) Uani 1 1 d . . . . .
F2 F 0.44481(9) 0.5914(2) 0.70431(5) 0.0400(8) Uani 0.779(5) 1 d . . P B 1
C5 C 0.23172(10) 1.01167(18) 0.55502(6) 0.0168(5) Uani 1 1 d . . . . .
C6 C 0.18858(10) 0.95231(19) 0.55239(6) 0.0193(5) Uani 1 1 d . . . . .
C3 C 0.25456(9) 1.05916(19) 0.52655(6) 0.0182(5) Uani 1 1 d . . . . .
C77 C 0.54190(10) 0.4948(2) 0.67748(7) 0.0220(5) Uani 1 1 d . . . . .
C139 C 0.36425(10) 0.4972(2) 0.75693(7) 0.0231(6) Uani 1 1 d . . . . .
C76 C 0.53562(10) 0.5053(2) 0.71074(7) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.21430(10) 0.89517(19) 0.48914(7) 0.0213(5) Uani 1 1 d . . . . .
C4 C 0.27312(9) 1.15897(19) 0.52984(6) 0.0187(5) Uani 1 1 d . . . . .
C79 C 0.45197(10) 0.5269(2) 0.79034(6) 0.0203(5) Uani 1 1 d . . . . .
C7 C 0.16109(10) 0.9158(2) 0.58054(6) 0.0209(5) Uani 1 1 d . . . . .
C52 C 0.19870(10) 1.25099(19) 0.55241(7) 0.0197(5) Uani 1 1 d . . . . .
C78 C 0.48473(10) 0.5520(2) 0.76653(6) 0.0206(5) Uani 1 1 d . . . . .
C80 C 0.52588(10) 0.6296(2) 0.77445(6) 0.0215(5) Uani 1 1 d . . . . .
C26 C 0.17834(11) 0.66986(19) 0.50462(7) 0.0221(5) Uani 1 1 d . . . . .
C81 C 0.57481(11) 0.6225(2) 0.76560(7) 0.0239(6) Uani 1 1 d . . . . .
C13 C 0.26582(10) 1.0161(2) 0.58737(7) 0.0208(5) Uani 1 1 d . . . . .
C127 C 0.51445(10) 0.4996(2) 0.84052(6) 0.0223(6) Uani 1 1 d . . . . .
C88 C 0.50645(11) 0.7309(2) 0.78752(7) 0.0240(6) Uani 1 1 d . . . . .
C2 C 0.21396(10) 0.8082(2) 0.46945(7) 0.0220(5) Uani 1 1 d . . . . .
C51 C 0.29040(11) 1.3155(2) 0.55619(7) 0.0257(6) Uani 1 1 d . . . . .
H51A H 0.3113 1.3037 0.5774 0.031 Uiso 1 1 calc R U . . .
H51B H 0.2732 1.3828 0.5568 0.031 Uiso 1 1 calc R U . . .
C18 C 0.07045(11) 0.9940(2) 0.46887(7) 0.0262(6) Uani 1 1 d . . . . .
C8 C 0.15107(12) 0.8120(2) 0.58484(7) 0.0291(6) Uani 1 1 d . . . . .
H8 H 0.1622 0.7636 0.5697 0.035 Uiso 1 1 calc R U . . .
C27 C 0.22104(11) 0.6458(2) 0.52677(7) 0.0241(6) Uani 1 1 d . . . . .
C64 C 0.35181(10) 1.1601(2) 0.49616(8) 0.0268(6) Uani 1 1 d . . . . .
C69 C 0.34949(11) 1.1907(2) 0.46324(8) 0.0300(6) Uani 1 1 d . . . . .
C144 C 0.34278(10) 0.5898(2) 0.74493(7) 0.0270(6) Uani 1 1 d . . . . .
C50 C 0.32333(12) 1.3085(2) 0.52750(8) 0.0296(6) Uani 1 1 d . . . . .
H50A H 0.3118 1.3578 0.5099 0.035 Uiso 1 1 calc R U . . .
H50B H 0.3602 1.3207 0.5347 0.035 Uiso 1 1 calc R U . . .
C56 C 0.13091(11) 1.2796(2) 0.58757(7) 0.0282(6) Uani 1 1 d . . . . .
H56 H 0.1195 1.2855 0.6090 0.034 Uiso 1 1 calc R U . . .
C53 C 0.16353(10) 1.2682(2) 0.52437(7) 0.0220(5) Uani 1 1 d . . . . .
C113 C 0.46667(11) 0.3812(2) 0.65418(7) 0.0261(6) Uani 1 1 d . . . . .
C28 C 0.21236(12) 0.5864(2) 0.55438(7) 0.0295(6) Uani 1 1 d . . . . .
H28 H 0.2406 0.5719 0.5702 0.035 Uiso 1 1 calc R U . . .
C12 C 0.14197(11) 0.9855(2) 0.60212(7) 0.0263(6) Uani 1 1 d . . . . .
H12 H 0.1468 1.0566 0.5989 0.032 Uiso 1 1 calc R U . . .
C36 C 0.27620(11) 0.6779(2) 0.52238(7) 0.0261(6) Uani 1 1 d . . . . .
H36 H 0.2748 0.7260 0.5033 0.031 Uiso 1 1 calc R U . . .
C62 C 0.18135(11) 1.2825(2) 0.49009(7) 0.0257(6) Uani 1 1 d . . . . .
H62 H 0.2100 1.2331 0.4874 0.031 Uiso 1 1 calc R U . . .
C57 C 0.18307(11) 1.2621(2) 0.58446(7) 0.0234(6) Uani 1 1 d . . . . .
C128 C 0.54056(11) 0.5657(2) 0.86348(7) 0.0273(6) Uani 1 1 d . . . . .
C140 C 0.34571(11) 0.4029(2) 0.74480(7) 0.0284(6) Uani 1 1 d . . . . .
C31 C 0.12830(11) 0.6335(2) 0.50952(7) 0.0245(6) Uani 1 1 d . . . . .
C24 C 0.18141(13) 0.6584(2) 0.44386(7) 0.0313(7) Uani 1 1 d . . . . .
H24A H 0.1511 0.6765 0.4284 0.038 Uiso 1 1 calc R U . . .
H24B H 0.1799 0.5848 0.4492 0.038 Uiso 1 1 calc R U . . .
C54 C 0.11180(11) 1.2843(2) 0.52931(8) 0.0285(6) Uani 1 1 d . . . . .
H54 H 0.0872 1.2925 0.5107 0.034 Uiso 1 1 calc R U . . .
C29 C 0.16420(13) 0.5485(2) 0.55926(8) 0.0321(7) Uani 1 1 d . . . . .
H29 H 0.1596 0.5062 0.5777 0.039 Uiso 1 1 calc R U . . .
C82 C 0.61711(11) 0.6948(2) 0.77637(7) 0.0263(6) Uani 1 1 d . . . . .
C146 C 0.36152(12) 0.6921(2) 0.75827(8) 0.0327(7) Uani 1 1 d . . . . .
H146 H 0.3979 0.6833 0.7683 0.039 Uiso 1 1 calc R U . . .
C30 C 0.12260(12) 0.5729(2) 0.53689(7) 0.0293(6) Uani 1 1 d . . . . .
H30 H 0.0893 0.5474 0.5403 0.035 Uiso 1 1 calc R U . . .
C149 C 0.36752(12) 0.3018(2) 0.75794(8) 0.0334(7) Uani 1 1 d . . . . .
H149 H 0.3971 0.3167 0.7747 0.040 Uiso 1 1 calc R U . . .
C141 C 0.30447(12) 0.4022(3) 0.72020(8) 0.0344(7) Uani 1 1 d . . . . .
H141 H 0.2916 0.3390 0.7114 0.041 Uiso 1 1 calc R U . . .
C142 C 0.28228(12) 0.4921(3) 0.70851(8) 0.0360(7) Uani 1 1 d . . . . .
H142 H 0.2538 0.4908 0.6921 0.043 Uiso 1 1 calc R U . . .
C55 C 0.09544(11) 1.2885(2) 0.56048(8) 0.0317(7) Uani 1 1 d . . . . .
H55 H 0.0599 1.2975 0.5632 0.038 Uiso 1 1 calc R U . . .
C118 C 0.41771(11) 0.4173(2) 0.64189(7) 0.0305(6) Uani 1 1 d . . . . .
C35 C 0.30110(13) 0.7351(2) 0.55255(8) 0.0370(7) Uani 1 1 d . . . . .
H35A H 0.3350 0.7612 0.5478 0.056 Uiso 1 1 calc R U . . .
H35B H 0.3054 0.6885 0.5714 0.056 Uiso 1 1 calc R U . . .
H35C H 0.2789 0.7923 0.5577 0.056 Uiso 1 1 calc R U . . .
C143 C 0.30156(12) 0.5843(3) 0.72064(8) 0.0338(7) Uani 1 1 d . . . . .
H143 H 0.2862 0.6458 0.7121 0.041 Uiso 1 1 calc R U . . .
C38 C 0.26926(13) 0.8573(2) 0.42372(8) 0.0329(7) Uani 1 1 d . . . . .
C61 C 0.20276(13) 1.3913(2) 0.48792(8) 0.0325(7) Uani 1 1 d . . . . .
H61A H 0.1750 1.4407 0.4902 0.049 Uiso 1 1 calc R U . . .
H61B H 0.2165 1.4007 0.4666 0.049 Uiso 1 1 calc R U . . .
H61C H 0.2304 1.4018 0.5056 0.049 Uiso 1 1 calc R U . . .
C15 C 0.29124(12) 0.9081(2) 0.63634(7) 0.0306(6) Uani 1 1 d . . . . .
C101 C 0.61104(12) 0.6250(3) 0.66822(7) 0.0348(7) Uani 1 1 d . . . . .
C33 C 0.08129(11) 0.6599(2) 0.48614(7) 0.0276(6) Uani 1 1 d . . . . .
H33 H 0.0926 0.7085 0.4693 0.033 Uiso 1 1 calc R U . . .
C114 C 0.47494(12) 0.2775(2) 0.66201(7) 0.0315(7) Uani 1 1 d . . . . .
C125 C 0.38046(11) 0.4737(3) 0.81735(7) 0.0314(7) Uani 1 1 d . . . . .
H12A H 0.3800 0.3993 0.8216 0.038 Uiso 1 1 calc R U . . .
H12B H 0.3452 0.5015 0.8180 0.038 Uiso 1 1 calc R U . . .
C11 C 0.11592(12) 0.9525(3) 0.62830(8) 0.0353(7) Uani 1 1 d . . . . .
H11 H 0.1039 1.0010 0.6431 0.042 Uiso 1 1 calc R U . . .
C58 C 0.23004(12) 1.3752(2) 0.62677(8) 0.0337(7) Uani 1 1 d . . . . .
H58A H 0.1979 1.4025 0.6340 0.051 Uiso 1 1 calc R U . . .
H58B H 0.2407 1.4168 0.6086 0.051 Uiso 1 1 calc R U . . .
H58C H 0.2571 1.3768 0.6452 0.051 Uiso 1 1 calc R U . . .
C25 C 0.23095(13) 0.6850(2) 0.42978(8) 0.0349(7) Uani 1 1 d . . . . .
H25A H 0.2591 0.6375 0.4376 0.042 Uiso 1 1 calc R U . . .
H25B H 0.2267 0.6846 0.4054 0.042 Uiso 1 1 calc R U . . .
C134 C 0.51569(12) 0.6610(2) 0.87620(7) 0.0320(7) Uani 1 1 d . . . . .
H134 H 0.4860 0.6806 0.8600 0.038 Uiso 1 1 calc R U . . .
C37 C 0.30905(12) 0.5863(2) 0.51394(8) 0.0327(7) Uani 1 1 d . . . . .
H37A H 0.3104 0.5366 0.5320 0.049 Uiso 1 1 calc R U . . .
H37B H 0.3441 0.6094 0.5108 0.049 Uiso 1 1 calc R U . . .
H37C H 0.2936 0.5542 0.4936 0.049 Uiso 1 1 calc R U . . .
C71 C 0.30847(12) 1.2639(2) 0.44806(8) 0.0341(7) Uani 1 1 d . . . . .
H71 H 0.2830 1.2749 0.4646 0.041 Uiso 1 1 calc R U . . .
C59 C 0.22124(11) 1.2638(2) 0.61496(7) 0.0271(6) Uani 1 1 d . . . . .
H59 H 0.2549 1.2361 0.6089 0.033 Uiso 1 1 calc R U . . .
C90 C 0.52050(13) 0.9173(2) 0.78259(9) 0.0347(7) Uani 1 1 d . . . . .
C9 C 0.12504(13) 0.7793(3) 0.61097(8) 0.0365(7) Uani 1 1 d . . . . .
H9 H 0.1193 0.7084 0.6139 0.044 Uiso 1 1 calc R U . . .
C126 C 0.41862(11) 0.5276(3) 0.84169(7) 0.0318(7) Uani 1 1 d . . . . .
H12C H 0.4069 0.5975 0.8464 0.038 Uiso 1 1 calc R U . . .
H12D H 0.4243 0.4890 0.8626 0.038 Uiso 1 1 calc R U . . .
C132 C 0.53324(12) 0.4008(2) 0.83489(7) 0.0315(7) Uani 1 1 d . . . . .
C129 C 0.58953(12) 0.5363(3) 0.87730(7) 0.0352(7) Uani 1 1 d . . . . .
H129 H 0.6083 0.5804 0.8926 0.042 Uiso 1 1 calc R U . . .
C10 C 0.10728(12) 0.8487(3) 0.63296(8) 0.0381(8) Uani 1 1 d . . . . .
H10 H 0.0895 0.8259 0.6509 0.046 Uiso 1 1 calc R U . . .
C43 C 0.32333(14) 0.8464(2) 0.42604(9) 0.0396(8) Uani 1 1 d . . . . .
C117 C 0.37705(12) 0.3475(3) 0.63824(8) 0.0395(8) Uani 1 1 d . . . . .
H117 H 0.3434 0.3706 0.6306 0.047 Uiso 1 1 calc R U . . .
C116 C 0.38491(14) 0.2447(3) 0.64561(9) 0.0448(8) Uani 1 1 d . . . . .
H116 H 0.3569 0.1980 0.6425 0.054 Uiso 1 1 calc R U . . .
C65 C 0.39244(11) 1.1003(2) 0.51075(8) 0.0334(7) Uani 1 1 d . . . . .
C32 C 0.03970(12) 0.7132(3) 0.50420(9) 0.0373(7) Uani 1 1 d . . . . .
H32A H 0.0549 0.7718 0.5165 0.056 Uiso 1 1 calc R U . . .
H32B H 0.0258 0.6652 0.5195 0.056 Uiso 1 1 calc R U . . .
H32C H 0.0118 0.7368 0.4881 0.056 Uiso 1 1 calc R U . . .
C87 C 0.63094(12) 0.7104(2) 0.80996(8) 0.0335(7) Uani 1 1 d . . . . .
H87 H 0.6148 0.6718 0.8258 0.040 Uiso 1 1 calc R U . . .
C100 C 0.58661(13) 0.4829(3) 0.63020(8) 0.0403(8) Uani 1 1 d . . . . .
H10A H 0.6078 0.4200 0.6310 0.048 Uiso 1 1 calc R U . . .
H10B H 0.6002 0.5319 0.6147 0.048 Uiso 1 1 calc R U . . .
C120 C 0.40915(12) 0.5253(3) 0.63006(8) 0.0367(7) Uani 1 1 d . . . . .
H120 H 0.4410 0.5656 0.6371 0.044 Uiso 1 1 calc R U . . .
C63 C 0.13988(13) 1.2686(3) 0.46130(8) 0.0373(7) Uani 1 1 d . . . . .
H63A H 0.1558 1.2729 0.4405 0.056 Uiso 1 1 calc R U . . .
H63B H 0.1138 1.3223 0.4620 0.056 Uiso 1 1 calc R U . . .
H63C H 0.1235 1.2017 0.4630 0.056 Uiso 1 1 calc R U . . .
C83 C 0.64415(12) 0.7461(3) 0.75379(9) 0.0360(7) Uani 1 1 d . . . . .
H83 H 0.6372 0.7321 0.7309 0.043 Uiso 1 1 calc R U . . .
C14 C 0.26894(14) 0.8049(3) 0.64522(8) 0.0418(8) Uani 1 1 d . . . . .
H14A H 0.2727 0.7562 0.6274 0.063 Uiso 1 1 calc R U . . .
H14B H 0.2322 0.8128 0.6484 0.063 Uiso 1 1 calc R U . . .
H14C H 0.2875 0.7796 0.6656 0.063 Uiso 1 1 calc R U . . .
C137 C 0.49880(15) 0.3188(2) 0.81841(9) 0.0415(8) Uani 1 1 d . . . . .
H137 H 0.4737 0.3529 0.8018 0.050 Uiso 1 1 calc R U . . .
C115 C 0.43303(14) 0.2109(3) 0.65733(8) 0.0412(8) Uani 1 1 d . . . . .
H115 H 0.4380 0.1406 0.6624 0.049 Uiso 1 1 calc R U . . .
C133 C 0.55199(14) 0.7524(3) 0.88098(9) 0.0427(8) Uani 1 1 d . . . . .
H13A H 0.5797 0.7369 0.8982 0.064 Uiso 1 1 calc R U . . .
H13B H 0.5326 0.8121 0.8875 0.064 Uiso 1 1 calc R U . . .
H13C H 0.5669 0.7669 0.8603 0.064 Uiso 1 1 calc R U . . .
C19 C 0.07714(13) 0.9097(2) 0.44914(8) 0.0353(7) Uani 1 1 d . . . . .
H19 H 0.1084 0.8718 0.4521 0.042 Uiso 1 1 calc R U . . .
C68 C 0.38778(13) 1.1561(3) 0.44429(9) 0.0422(8) Uani 1 1 d . . . . .
H68 H 0.3868 1.1758 0.4218 0.051 Uiso 1 1 calc R U . . .
C102 C 0.66545(13) 0.6245(3) 0.67213(8) 0.0421(8) Uani 1 1 d . . . . .
C39 C 0.24260(15) 0.9228(2) 0.40092(8) 0.0397(8) Uani 1 1 d . . . . .
C106 C 0.58314(14) 0.7178(3) 0.66527(8) 0.0396(8) Uani 1 1 d . . . . .
C45 C 0.35168(14) 0.7684(3) 0.44832(10) 0.0472(9) Uani 1 1 d . . . . .
H45 H 0.3273 0.7422 0.4639 0.057 Uiso 1 1 calc R U . . .
C99 C 0.53008(12) 0.4594(3) 0.62067(7) 0.0361(7) Uani 1 1 d . . . . .
H99A H 0.5128 0.5158 0.6078 0.043 Uiso 1 1 calc R U . . .
H99B H 0.5258 0.3953 0.6078 0.043 Uiso 1 1 calc R U . . .
C23 C 0.02474(13) 1.0486(3) 0.46398(9) 0.0411(8) Uani 1 1 d . . . . .
H23 H 0.0195 1.1064 0.4774 0.049 Uiso 1 1 calc R U . . .
C123 C 0.52819(13) 0.2359(3) 0.67384(8) 0.0374(7) Uani 1 1 d . . . . .
H123 H 0.5530 0.2945 0.6758 0.045 Uiso 1 1 calc R U . . .
C107 C 0.52514(14) 0.7246(3) 0.65819(9) 0.0410(8) Uani 1 1 d . . . . .
H107 H 0.5110 0.6539 0.6598 0.049 Uiso 1 1 calc R U . . .
C135 C 0.49451(14) 0.6370(3) 0.90918(8) 0.0409(8) Uani 1 1 d . . . . .
H13D H 0.4686 0.5825 0.9060 0.061 Uiso 1 1 calc R U . . .
H13E H 0.4785 0.6983 0.9175 0.061 Uiso 1 1 calc R U . . .
H13F H 0.5228 0.6146 0.9251 0.061 Uiso 1 1 calc R U . . .
C34 C 0.05886(14) 0.5652(3) 0.46792(9) 0.0416(8) Uani 1 1 d . . . . .
H34A H 0.0502 0.5138 0.4840 0.062 Uiso 1 1 calc R U . . .
H34B H 0.0844 0.5371 0.4542 0.062 Uiso 1 1 calc R U . . .
H34C H 0.0276 0.5842 0.4539 0.062 Uiso 1 1 calc R U . . .
C85 C 0.69337(13) 0.8370(3) 0.79733(10) 0.0459(9) Uani 1 1 d . . . . .
H85 H 0.7185 0.8869 0.8044 0.055 Uiso 1 1 calc R U . . .
C130 C 0.61126(13) 0.4445(3) 0.86919(8) 0.0417(8) Uani 1 1 d . . . . .
H130 H 0.6458 0.4285 0.8773 0.050 Uiso 1 1 calc R U . . .
C111 C 0.69718(13) 0.5265(3) 0.67467(9) 0.0469(9) Uani 1 1 d . . . . .
H111 H 0.6728 0.4674 0.6749 0.056 Uiso 1 1 calc R U . . .
C92 C 0.52776(17) 0.9382(3) 0.81914(10) 0.0502(9) Uani 1 1 d . . . . .
H92A H 0.5028 0.8979 0.8303 0.075 Uiso 1 1 calc R U . . .
H92B H 0.5223 1.0110 0.8231 0.075 Uiso 1 1 calc R U . . .
H92C H 0.5629 0.9192 0.8277 0.075 Uiso 1 1 calc R U . . .
C86 C 0.66843(13) 0.7827(3) 0.82025(9) 0.0437(8) Uani 1 1 d . . . . .
H86 H 0.6769 0.7946 0.8431 0.052 Uiso 1 1 calc R U . . .
C16 C 0.34743(13) 0.8978(3) 0.63025(10) 0.0461(9) Uani 1 1 d . . . . .
H16A H 0.3611 0.9649 0.6249 0.069 Uiso 1 1 calc R U . . .
H16B H 0.3506 0.8510 0.6118 0.069 Uiso 1 1 calc R U . . .
H16C H 0.3671 0.8709 0.6501 0.069 Uiso 1 1 calc R U . . .
C60 C 0.20445(14) 1.2003(3) 0.64345(8) 0.0407(8) Uani 1 1 d . . . . .
H60A H 0.2009 1.1287 0.6367 0.061 Uiso 1 1 calc R U . . .
H60B H 0.1712 1.2256 0.6496 0.061 Uiso 1 1 calc R U . . .
H60C H 0.2305 1.2059 0.6624 0.061 Uiso 1 1 calc R U . . .
C20 C 0.03881(14) 0.8802(3) 0.42525(9) 0.0442(8) Uani 1 1 d . . . . .
H20 H 0.0437 0.8219 0.4120 0.053 Uiso 1 1 calc R U . . .
C131 C 0.58259(14) 0.3763(3) 0.84928(8) 0.0440(9) Uani 1 1 d . . . . .
H131 H 0.5967 0.3111 0.8452 0.053 Uiso 1 1 calc R U . . .
C66 C 0.42983(13) 1.0673(3) 0.49031(10) 0.0454(9) Uani 1 1 d . . . . .
H66 H 0.4576 1.0259 0.4993 0.054 Uiso 1 1 calc R U . . .
C91 C 0.46682(14) 0.9432(3) 0.76769(10) 0.0467(9) Uani 1 1 d . . . . .
H91A H 0.4624 0.9194 0.7448 0.070 Uiso 1 1 calc R U . . .
H91B H 0.4618 1.0173 0.7683 0.070 Uiso 1 1 calc R U . . .
H91C H 0.4414 0.9097 0.7803 0.070 Uiso 1 1 calc R U . . .
C67 C 0.42688(14) 1.0941(3) 0.45747(10) 0.0478(9) Uani 1 1 d . . . . .
H67 H 0.4520 1.0695 0.4439 0.057 Uiso 1 1 calc R U . . .
C72 C 0.33238(16) 1.3680(3) 0.44123(10) 0.0490(9) Uani 1 1 d . . . . .
H72A H 0.3563 1.3604 0.4242 0.074 Uiso 1 1 calc R U . . .
H72B H 0.3512 1.3939 0.4615 0.074 Uiso 1 1 calc R U . . .
H72C H 0.3049 1.4161 0.4337 0.074 Uiso 1 1 calc R U . . .
C21 C -0.00671(14) 0.9356(3) 0.42048(9) 0.0478(9) Uani 1 1 d . . . . .
H21 H -0.0331 0.9154 0.4040 0.057 Uiso 1 1 calc R U . . .
C40 C 0.27214(18) 0.9819(3) 0.38103(9) 0.0515(10) Uani 1 1 d . . . . .
H40 H 0.2553 1.0279 0.3655 0.062 Uiso 1 1 calc R U . . .
C22 C -0.01338(14) 1.0195(3) 0.43965(10) 0.0501(10) Uani 1 1 d . . . . .
H22 H -0.0444 1.0581 0.4363 0.060 Uiso 1 1 calc R U . . .
C84 C 0.68169(13) 0.8186(3) 0.76444(10) 0.0475(9) Uani 1 1 d . . . . .
H84 H 0.6992 0.8552 0.7487 0.057 Uiso 1 1 calc R U . . .
C103 C 0.69128(15) 0.7182(4) 0.67411(10) 0.0557(11) Uani 1 1 d . . . . .
H103 H 0.7280 0.7193 0.6767 0.067 Uiso 1 1 calc R U . . .
C150 C 0.32679(15) 0.2423(3) 0.77497(10) 0.0526(10) Uani 1 1 d . . . . .
H15A H 0.3120 0.2865 0.7911 0.079 Uiso 1 1 calc R U . . .
H15B H 0.3430 0.1827 0.7863 0.079 Uiso 1 1 calc R U . . .
H15C H 0.2993 0.2195 0.7585 0.079 Uiso 1 1 calc R U . . .
C89 C 0.56135(16) 0.9722(3) 0.76520(12) 0.0544(11) Uani 1 1 d . . . . .
H89A H 0.5957 0.9502 0.7745 0.082 Uiso 1 1 calc R U . . .
H89B H 0.5579 1.0461 0.7682 0.082 Uiso 1 1 calc R U . . .
H89C H 0.5569 0.9560 0.7416 0.082 Uiso 1 1 calc R U . . .
C17 C 0.28308(17) 0.9868(3) 0.66284(8) 0.0497(10) Uani 1 1 d . . . . .
H17A H 0.2463 0.9900 0.6663 0.074 Uiso 1 1 calc R U . . .
H17B H 0.2946 1.0539 0.6558 0.074 Uiso 1 1 calc R U . . .
H17C H 0.3030 0.9671 0.6835 0.074 Uiso 1 1 calc R U . . .
C42 C 0.35032(17) 0.9077(3) 0.40569(10) 0.0535(11) Uani 1 1 d . . . . .
H42 H 0.3869 0.9033 0.4071 0.064 Uiso 1 1 calc R U . . .
C119 C 0.40058(16) 0.5284(3) 0.59208(9) 0.0540(10) Uani 1 1 d . . . . .
H11A H 0.3681 0.4939 0.5847 0.081 Uiso 1 1 calc R U . . .
H11B H 0.4293 0.4937 0.5828 0.081 Uiso 1 1 calc R U . . .
H11C H 0.3990 0.5995 0.5846 0.081 Uiso 1 1 calc R U . . .
C145 C 0.36176(17) 0.7725(3) 0.73146(10) 0.0539(10) Uani 1 1 d . . . . .
H14D H 0.3263 0.7852 0.7220 0.081 Uiso 1 1 calc R U . . .
H14E H 0.3825 0.7483 0.7142 0.081 Uiso 1 1 calc R U . . .
H14F H 0.3766 0.8359 0.7409 0.081 Uiso 1 1 calc R U . . .
C49 C 0.18422(16) 0.9302(3) 0.39697(9) 0.0479(9) Uani 1 1 d . . . . .
H49 H 0.1706 0.8826 0.4133 0.057 Uiso 1 1 calc R U . . .
C105 C 0.61118(17) 0.8090(3) 0.66777(10) 0.0545(10) Uani 1 1 d . . . . .
H105 H 0.5932 0.8722 0.6663 0.065 Uiso 1 1 calc R U . . .
C70 C 0.27885(17) 1.2219(3) 0.41674(10) 0.0544(10) Uani 1 1 d . . . . .
H70A H 0.2635 1.1558 0.4215 0.082 Uiso 1 1 calc R U . . .
H70B H 0.3026 1.2131 0.3997 0.082 Uiso 1 1 calc R U . . .
H70C H 0.2514 1.2698 0.4090 0.082 Uiso 1 1 calc R U . . .
C108 C 0.51020(18) 0.7629(4) 0.62300(10) 0.0623(12) Uani 1 1 d . . . . .
H10C H 0.5240 0.8318 0.6206 0.093 Uiso 1 1 calc R U . . .
H10D H 0.4725 0.7643 0.6187 0.093 Uiso 1 1 calc R U . . .
H10E H 0.5246 0.7170 0.6072 0.093 Uiso 1 1 calc R U . . .
C104 C 0.66436(18) 0.8090(4) 0.67231(10) 0.0615(12) Uani 1 1 d . . . . .
H104 H 0.6826 0.8719 0.6742 0.074 Uiso 1 1 calc R U . . .
C74 C 0.39894(13) 1.0751(3) 0.54691(9) 0.0452(9) Uani 1 1 d . . . . .
H74 H 0.3654 1.0889 0.5562 0.054 Uiso 1 1 calc R U . . .
C148 C 0.38795(18) 0.2369(3) 0.73066(10) 0.0555(10) Uani 1 1 d . . . . .
H14G H 0.3593 0.2184 0.7144 0.083 Uiso 1 1 calc R U . . .
H14H H 0.4040 0.1747 0.7403 0.083 Uiso 1 1 calc R U . . .
H14I H 0.4137 0.2760 0.7198 0.083 Uiso 1 1 calc R U . . .
C147 C 0.32931(17) 0.7298(3) 0.78527(10) 0.0555(10) Uani 1 1 d . . . . .
H14J H 0.3444 0.7929 0.7948 0.083 Uiso 1 1 calc R U . . .
H14K H 0.3290 0.6777 0.8025 0.083 Uiso 1 1 calc R U . . .
H14L H 0.2939 0.7430 0.7758 0.083 Uiso 1 1 calc R U . . .
C110 C 0.73339(15) 0.5241(4) 0.70665(10) 0.0584(11) Uani 1 1 d . . . . .
H11D H 0.7592 0.5784 0.7061 0.088 Uiso 1 1 calc R U . . .
H11E H 0.7508 0.4577 0.7087 0.088 Uiso 1 1 calc R U . . .
H11F H 0.7133 0.5345 0.7255 0.088 Uiso 1 1 calc R U . . .
C136 C 0.5261(2) 0.2347(3) 0.80070(12) 0.0700(13) Uani 1 1 d . . . . .
H13G H 0.5440 0.1889 0.8170 0.105 Uiso 1 1 calc R U . . .
H13H H 0.5513 0.2655 0.7872 0.105 Uiso 1 1 calc R U . . .
H13I H 0.5006 0.1959 0.7865 0.105 Uiso 1 1 calc R U . . .
C109 C 0.50074(18) 0.7904(3) 0.68344(12) 0.0620(11) Uani 1 1 d . . . . .
H10F H 0.5121 0.7661 0.7057 0.093 Uiso 1 1 calc R U . . .
H10G H 0.4630 0.7857 0.6797 0.093 Uiso 1 1 calc R U . . .
H10H H 0.5115 0.8616 0.6811 0.093 Uiso 1 1 calc R U . . .
C41 C 0.32545(19) 0.9742(3) 0.38362(11) 0.0601(12) Uani 1 1 d . . . . .
H41 H 0.3449 1.0152 0.3700 0.072 Uiso 1 1 calc R U . . .
C121 C 0.36313(15) 0.5771(3) 0.64440(12) 0.0579(11) Uani 1 1 d . . . . .
H12E H 0.3611 0.6486 0.6374 0.087 Uiso 1 1 calc R U . . .
H12F H 0.3678 0.5737 0.6685 0.087 Uiso 1 1 calc R U . . .
H12G H 0.3311 0.5418 0.6364 0.087 Uiso 1 1 calc R U . . .
C138 C 0.46813(18) 0.2692(3) 0.84395(12) 0.0629(11) Uani 1 1 d . . . . .
H13J H 0.4425 0.2226 0.8330 0.094 Uiso 1 1 calc R U . . .
H13K H 0.4505 0.3220 0.8557 0.094 Uiso 1 1 calc R U . . .
H13L H 0.4916 0.2308 0.8597 0.094 Uiso 1 1 calc R U . . .
C44 C 0.39926(17) 0.8106(4) 0.46861(14) 0.0704(13) Uani 1 1 d . . . . .
H44A H 0.3891 0.8681 0.4820 0.106 Uiso 1 1 calc R U . . .
H44B H 0.4244 0.8340 0.4538 0.106 Uiso 1 1 calc R U . . .
H44C H 0.4148 0.7570 0.4831 0.106 Uiso 1 1 calc R U . . .
C47 C 0.16441(18) 1.0358(3) 0.40358(13) 0.0636(12) Uani 1 1 d . . . . .
H47A H 0.1765 1.0838 0.3875 0.095 Uiso 1 1 calc R U . . .
H47B H 0.1773 1.0571 0.4259 0.095 Uiso 1 1 calc R U . . .
H47C H 0.1266 1.0350 0.4016 0.095 Uiso 1 1 calc R U . . .
C93 C 0.63901(15) 0.3121(3) 0.75073(11) 0.0567(10) Uani 1 1 d . . . . .
C73 C 0.41340(18) 0.9642(4) 0.55396(12) 0.0659(12) Uani 1 1 d . . . . .
H73A H 0.4466 0.9493 0.5454 0.099 Uiso 1 1 calc R U . . .
H73B H 0.3867 0.9195 0.5432 0.099 Uiso 1 1 calc R U . . .
H73C H 0.4162 0.9523 0.5778 0.099 Uiso 1 1 calc R U . . .
C94 C 0.64634(18) 0.3125(4) 0.71691(12) 0.0650(12) Uani 1 1 d . . . . .
H94 H 0.6345 0.3694 0.7038 0.078 Uiso 1 1 calc R U . . .
C112 C 0.72876(16) 0.5142(5) 0.64472(10) 0.0697(14) Uani 1 1 d . . . . .
H11G H 0.7053 0.5133 0.6244 0.105 Uiso 1 1 calc R U . . .
H11H H 0.7482 0.4500 0.6467 0.105 Uiso 1 1 calc R U . . .
H11I H 0.7529 0.5715 0.6440 0.105 Uiso 1 1 calc R U . . .
C122 C 0.54656(19) 0.1607(4) 0.64913(12) 0.0736(14) Uani 1 1 d . . . . .
H12H H 0.5807 0.1344 0.6573 0.110 Uiso 1 1 calc R U . . .
H12I H 0.5488 0.1951 0.6280 0.110 Uiso 1 1 calc R U . . .
H12J H 0.5220 0.1038 0.6462 0.110 Uiso 1 1 calc R U . . .
C46 C 0.3682(2) 0.6776(3) 0.42745(14) 0.0756(16) Uani 1 1 d . . . . .
H46A H 0.3937 0.7009 0.4128 0.113 Uiso 1 1 calc R U . . .
H46B H 0.3380 0.6502 0.4142 0.113 Uiso 1 1 calc R U . . .
H46C H 0.3836 0.6241 0.4421 0.113 Uiso 1 1 calc R U . . .
C124 C 0.52824(18) 0.1862(5) 0.70741(11) 0.0741(15) Uani 1 1 d . . . . .
H12K H 0.5046 0.1278 0.7059 0.111 Uiso 1 1 calc R U . . .
H12L H 0.5170 0.2359 0.7232 0.111 Uiso 1 1 calc R U . . .
H12M H 0.5632 0.1627 0.7148 0.111 Uiso 1 1 calc R U . . .
C98 C 0.6562(2) 0.2271(4) 0.76898(16) 0.0895(17) Uani 1 1 d . . . . .
H98 H 0.6531 0.2259 0.7920 0.107 Uiso 1 1 calc R U . . .
C48 C 0.1639(2) 0.8933(5) 0.36206(13) 0.0936(19) Uani 1 1 d . . . . .
H48A H 0.1796 0.8273 0.3576 0.140 Uiso 1 1 calc R U . . .
H48B H 0.1729 0.9434 0.3457 0.140 Uiso 1 1 calc R U . . .
H48C H 0.1263 0.8858 0.3608 0.140 Uiso 1 1 calc R U . . .
C75 C 0.4402(2) 1.1432(4) 0.56498(12) 0.0741(14) Uani 1 1 d . . . . .
H75A H 0.4292 1.2147 0.5631 0.111 Uiso 1 1 calc R U . . .
H75B H 0.4729 1.1348 0.5551 0.111 Uiso 1 1 calc R U . . .
H75C H 0.4450 1.1237 0.5883 0.111 Uiso 1 1 calc R U . . .
C95 C 0.6703(2) 0.2323(4) 0.70214(17) 0.0898(18) Uani 1 1 d . . . . .
H95 H 0.6766 0.2366 0.6796 0.108 Uiso 1 1 calc R U . . .
C96 C 0.6851(2) 0.1453(5) 0.7204(2) 0.106(2) Uani 1 1 d . . . . .
H96 H 0.6998 0.0882 0.7103 0.127 Uiso 1 1 calc R U . . .
C97 C 0.6777(2) 0.1447(5) 0.7545(2) 0.107(2) Uani 1 1 d . . . . .
H97 H 0.6877 0.0864 0.7674 0.129 Uiso 1 1 calc R U . . .
F2A F 0.4758(4) 0.3719(6) 0.7387(2) 0.041(3) Uani 0.221(5) 1 d . . P B 2
F1A F 0.2431(3) 1.0712(5) 0.46337(15) 0.031(2) Uani 0.255(5) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 2.1241(10) . ?
P1 C6 1.825(3) . ?
P1 C1 1.798(3) . ?
S1 C18 1.772(3) . ?
P2 F1 1.622(2) . ?
P2 C3 1.798(3) . ?
P2 C1 1.801(3) . ?
P2 F1A 1.574(6) . ?
P4 F2 1.652(2) . ?
P4 C76 1.813(3) . ?
P4 C78 1.798(3) . ?
P4 F2A 1.713(8) . ?
P3 S2 2.0613(14) . ?
P3 C76 1.779(3) . ?
P3 C81 1.826(3) . ?
S2 C93 1.763(4) . ?
O1 C13 1.217(3) . ?
O2 C13 1.336(3) . ?
O2 C15 1.477(3) . ?
O3 C88 1.201(3) . ?
O4 C88 1.336(3) . ?
O4 C90 1.486(3) . ?
N7 C139 1.444(3) . ?
N7 C79 1.378(3) . ?
N7 C125 1.471(3) . ?
N2 C4 1.388(3) . ?
N2 C52 1.442(3) . ?
N2 C51 1.464(3) . ?
N1 C4 1.375(3) . ?
N1 C64 1.446(3) . ?
N1 C50 1.468(3) . ?
N4 C26 1.442(3) . ?
N4 C2 1.401(3) . ?
N4 C24 1.474(3) . ?
N8 C79 1.393(3) . ?
N8 C127 1.438(3) . ?
N8 C126 1.463(3) . ?
N5 C77 1.373(4) . ?
N5 C113 1.442(4) . ?
N5 C99 1.466(3) . ?
N6 C77 1.393(3) . ?
N6 C101 1.443(4) . ?
N6 C100 1.466(4) . ?
N3 C2 1.371(3) . ?
N3 C38 1.436(3) . ?
N3 C25 1.472(3) . ?
C5 C6 1.361(4) . ?
C5 C3 1.489(3) . ?
C5 C13 1.519(4) . ?
C6 C7 1.487(3) . ?
C3 C4 1.396(3) . ?
C77 C76 1.388(4) . ?
C139 C144 1.405(4) . ?
C139 C140 1.399(4) . ?
C1 C2 1.393(4) . ?
C79 C78 1.389(4) . ?
C7 C8 1.399(4) . ?
C7 C12 1.391(4) . ?
C52 C53 1.413(4) . ?
C52 C57 1.411(4) . ?
C78 C80 1.490(4) . ?
C80 C81 1.358(4) . ?
C80 C88 1.533(4) . ?
C26 C27 1.400(4) . ?
C26 C31 1.417(4) . ?
C81 C82 1.486(4) . ?
C127 C128 1.402(4) . ?
C127 C132 1.410(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.516(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(4) . ?
C27 C28 1.404(4) . ?
C27 C36 1.521(4) . ?
C64 C69 1.396(4) . ?
C64 C65 1.402(4) . ?
C69 C71 1.522(4) . ?
C69 C68 1.392(4) . ?
C144 C146 1.509(4) . ?
C144 C143 1.391(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.393(4) . ?
C56 C55 1.376(4) . ?
C53 C62 1.524(4) . ?
C53 C54 1.395(4) . ?
C113 C118 1.405(4) . ?
C113 C114 1.408(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(4) . ?
C36 H36 1.0000 . ?
C36 C35 1.531(4) . ?
C36 C37 1.530(4) . ?
C62 H62 1.0000 . ?
C62 C61 1.535(4) . ?
C62 C63 1.528(4) . ?
C57 C59 1.517(4) . ?
C128 C134 1.519(4) . ?
C128 C129 1.397(4) . ?
C140 C149 1.518(4) . ?
C140 C141 1.398(4) . ?
C31 C30 1.389(4) . ?
C31 C33 1.517(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.500(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C82 C87 1.398(4) . ?
C82 C83 1.384(4) . ?
C146 H146 1.0000 . ?
C146 C145 1.519(5) . ?
C146 C147 1.527(5) . ?
C30 H30 0.9500 . ?
C149 H149 1.0000 . ?
C149 C150 1.533(4) . ?
C149 C148 1.534(5) . ?
C141 H141 0.9500 . ?
C141 C142 1.377(5) . ?
C142 H142 0.9500 . ?
C142 C143 1.381(5) . ?
C55 H55 0.9500 . ?
C118 C117 1.395(4) . ?
C118 C120 1.505(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C143 H143 0.9500 . ?
C38 C43 1.408(5) . ?
C38 C39 1.400(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C15 C14 1.527(4) . ?
C15 C16 1.511(5) . ?
C15 C17 1.522(5) . ?
C101 C102 1.409(4) . ?
C101 C106 1.415(5) . ?
C33 H33 1.0000 . ?
C33 C32 1.533(4) . ?
C33 C34 1.532(4) . ?
C114 C115 1.394(4) . ?
C114 C123 1.523(4) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C125 C126 1.510(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.547(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C134 H134 1.0000 . ?
C134 C133 1.526(5) . ?
C134 C135 1.533(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.534(4) . ?
C71 C70 1.530(5) . ?
C59 H59 1.0000 . ?
C59 C60 1.525(4) . ?
C90 C92 1.509(5) . ?
C90 C91 1.508(5) . ?
C90 C89 1.513(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C126 H12C 0.9900 . ?
C126 H12D 0.9900 . ?
C132 C137 1.514(5) . ?
C132 C131 1.397(4) . ?
C129 H129 0.9500 . ?
C129 C130 1.382(5) . ?
C10 H10 0.9500 . ?
C43 C45 1.512(5) . ?
C43 C42 1.391(5) . ?
C117 H117 0.9500 . ?
C117 C116 1.390(5) . ?
C116 H116 0.9500 . ?
C116 C115 1.370(5) . ?
C65 C66 1.406(4) . ?
C65 C74 1.504(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C86 1.394(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C99 1.516(4) . ?
C120 H120 1.0000 . ?
C120 C119 1.544(5) . ?
C120 C121 1.538(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.401(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C137 H137 1.0000 . ?
C137 C136 1.528(5) . ?
C137 C138 1.516(5) . ?
C115 H115 0.9500 . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C68 H68 0.9500 . ?
C68 C67 1.371(5) . ?
C102 C111 1.525(6) . ?
C102 C103 1.397(5) . ?
C39 C40 1.401(5) . ?
C39 C49 1.514(5) . ?
C106 C107 1.511(5) . ?
C106 C105 1.398(5) . ?
C45 H45 1.0000 . ?
C45 C44 1.526(6) . ?
C45 C46 1.547(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C22 1.388(5) . ?
C123 H123 1.0000 . ?
C123 C122 1.519(5) . ?
C123 C124 1.515(5) . ?
C107 H107 1.0000 . ?
C107 C108 1.535(5) . ?
C107 C109 1.526(5) . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C85 H85 0.9500 . ?
C85 C86 1.384(5) . ?
C85 C84 1.368(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.378(5) . ?
C111 H111 1.0000 . ?
C111 C110 1.535(5) . ?
C111 C112 1.542(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C86 H86 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.386(5) . ?
C131 H131 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.379(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C67 H67 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.369(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(6) . ?
C22 H22 0.9500 . ?
C84 H84 0.9500 . ?
C103 H103 0.9500 . ?
C103 C104 1.379(6) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C41 1.370(6) . ?
C119 H11A 0.9800 . ?
C119 H11B 0.9800 . ?
C119 H11C 0.9800 . ?
C145 H14D 0.9800 . ?
C145 H14E 0.9800 . ?
C145 H14F 0.9800 . ?
C49 H49 1.0000 . ?
C49 C47 1.509(6) . ?
C49 C48 1.548(6) . ?
C105 H105 0.9500 . ?
C105 C104 1.378(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C108 H10C 0.9800 . ?
C108 H10D 0.9800 . ?
C108 H10E 0.9800 . ?
C104 H104 0.9500 . ?
C74 H74 1.0000 . ?
C74 C73 1.522(6) . ?
C74 C75 1.530(6) . ?
C148 H14G 0.9800 . ?
C148 H14H 0.9800 . ?
C148 H14I 0.9800 . ?
C147 H14J 0.9800 . ?
C147 H14K 0.9800 . ?
C147 H14L 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C41 H41 0.9500 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 H12G 0.9800 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C93 C94 1.409(6) . ?
C93 C98 1.390(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C94 H94 0.9500 . ?
C94 C95 1.388(6) . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 H11I 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C122 H12J 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C124 H12M 0.9800 . ?
C98 H98 0.9500 . ?
C98 C97 1.375(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C96 1.394(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.420(10) . ?
C97 H97 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 P1 S1 95.23(9) . . ?
C1 P1 S1 107.82(9) . . ?
C1 P1 C6 102.43(12) . . ?
C18 S1 P1 102.39(10) . . ?
F1 P2 C3 103.64(12) . . ?
F1 P2 C1 97.28(12) . . ?
C3 P2 C1 101.22(12) . . ?
F1A P2 C3 99.1(2) . . ?
F1A P2 C1 104.3(3) . . ?
F2 P4 C76 97.50(12) . . ?
F2 P4 C78 102.84(13) . . ?
C78 P4 C76 101.90(12) . . ?
F2A P4 C76 98.2(3) . . ?
F2A P4 C78 96.3(3) . . ?
C76 P3 S2 111.11(10) . . ?
C76 P3 C81 103.05(13) . . ?
C81 P3 S2 96.91(10) . . ?
C93 S2 P3 106.61(15) . . ?
C13 O2 C15 123.9(2) . . ?
C88 O4 C90 122.9(2) . . ?
C139 N7 C125 116.4(2) . . ?
C79 N7 C139 131.6(2) . . ?
C79 N7 C125 111.4(2) . . ?
C4 N2 C52 126.4(2) . . ?
C4 N2 C51 110.1(2) . . ?
C52 N2 C51 120.3(2) . . ?
C4 N1 C64 131.1(2) . . ?
C4 N1 C50 112.2(2) . . ?
C64 N1 C50 116.4(2) . . ?
C26 N4 C24 117.3(2) . . ?
C2 N4 C26 126.4(2) . . ?
C2 N4 C24 109.1(2) . . ?
C79 N8 C127 125.3(2) . . ?
C79 N8 C126 110.0(2) . . ?
C127 N8 C126 120.9(2) . . ?
C77 N5 C113 131.6(2) . . ?
C77 N5 C99 111.9(2) . . ?
C113 N5 C99 115.7(2) . . ?
C77 N6 C101 126.4(2) . . ?
C77 N6 C100 110.4(2) . . ?
C101 N6 C100 116.0(2) . . ?
C2 N3 C38 129.8(2) . . ?
C2 N3 C25 111.8(2) . . ?
C38 N3 C25 117.6(2) . . ?
C6 C5 C3 124.3(2) . . ?
C6 C5 C13 120.0(2) . . ?
C3 C5 C13 114.7(2) . . ?
C5 C6 P1 122.7(2) . . ?
C5 C6 C7 125.1(2) . . ?
C7 C6 P1 112.11(18) . . ?
C5 C3 P2 122.80(18) . . ?
C4 C3 P2 118.51(19) . . ?
C4 C3 C5 118.4(2) . . ?
N5 C77 N6 106.6(2) . . ?
N5 C77 C76 129.5(2) . . ?
C76 C77 N6 123.8(3) . . ?
C144 C139 N7 119.9(2) . . ?
C140 C139 N7 117.6(3) . . ?
C140 C139 C144 121.8(3) . . ?
P3 C76 P4 123.07(15) . . ?
C77 C76 P4 121.7(2) . . ?
C77 C76 P3 115.2(2) . . ?
P1 C1 P2 124.43(15) . . ?
C2 C1 P1 113.3(2) . . ?
C2 C1 P2 122.3(2) . . ?
N2 C4 C3 124.5(2) . . ?
N1 C4 N2 106.5(2) . . ?
N1 C4 C3 129.0(2) . . ?
N7 C79 N8 106.7(2) . . ?
N7 C79 C78 128.2(2) . . ?
C78 C79 N8 125.2(2) . . ?
C8 C7 C6 121.2(2) . . ?
C12 C7 C6 120.2(2) . . ?
C12 C7 C8 118.5(3) . . ?
C53 C52 N2 120.6(2) . . ?
C57 C52 N2 118.3(2) . . ?
C57 C52 C53 120.7(2) . . ?
C79 C78 P4 118.6(2) . . ?
C79 C78 C80 119.0(2) . . ?
C80 C78 P4 122.23(19) . . ?
C78 C80 C88 114.4(2) . . ?
C81 C80 C78 124.6(2) . . ?
C81 C80 C88 120.0(2) . . ?
C27 C26 N4 122.0(2) . . ?
C27 C26 C31 121.1(2) . . ?
C31 C26 N4 116.5(2) . . ?
C80 C81 P3 122.2(2) . . ?
C80 C81 C82 124.3(2) . . ?
C82 C81 P3 113.37(19) . . ?
O1 C13 O2 123.5(2) . . ?
O1 C13 C5 125.6(2) . . ?
O2 C13 C5 110.6(2) . . ?
C128 C127 N8 119.6(2) . . ?
C128 C127 C132 121.5(3) . . ?
C132 C127 N8 118.7(3) . . ?
O3 C88 O4 124.3(3) . . ?
O3 C88 C80 125.4(2) . . ?
O4 C88 C80 110.0(2) . . ?
N3 C2 N4 106.6(2) . . ?
N3 C2 C1 129.3(2) . . ?
C1 C2 N4 124.1(2) . . ?
N2 C51 H51A 111.2 . . ?
N2 C51 H51B 111.2 . . ?
N2 C51 C50 102.6(2) . . ?
H51A C51 H51B 109.2 . . ?
C50 C51 H51A 111.2 . . ?
C50 C51 H51B 111.2 . . ?
C19 C18 S1 123.2(2) . . ?
C23 C18 S1 118.0(2) . . ?
C23 C18 C19 118.7(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C26 C27 C28 117.7(3) . . ?
C26 C27 C36 124.2(2) . . ?
C28 C27 C36 118.2(3) . . ?
C69 C64 N1 117.8(3) . . ?
C69 C64 C65 122.1(3) . . ?
C65 C64 N1 119.6(3) . . ?
C64 C69 C71 122.5(2) . . ?
C68 C69 C64 118.1(3) . . ?
C68 C69 C71 119.3(3) . . ?
C139 C144 C146 122.5(3) . . ?
C143 C144 C139 117.2(3) . . ?
C143 C144 C146 120.3(3) . . ?
N1 C50 C51 102.1(2) . . ?
N1 C50 H50A 111.3 . . ?
N1 C50 H50B 111.3 . . ?
C51 C50 H50A 111.3 . . ?
C51 C50 H50B 111.3 . . ?
H50A C50 H50B 109.2 . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.7(3) . . ?
C52 C53 C62 122.1(2) . . ?
C54 C53 C52 117.8(2) . . ?
C54 C53 C62 119.6(3) . . ?
C118 C113 N5 117.8(3) . . ?
C118 C113 C114 121.3(3) . . ?
C114 C113 N5 120.0(3) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(3) . . ?
C29 C28 H28 118.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C27 C36 H36 107.4 . . ?
C27 C36 C35 111.9(2) . . ?
C27 C36 C37 111.3(2) . . ?
C35 C36 H36 107.4 . . ?
C37 C36 H36 107.4 . . ?
C37 C36 C35 111.2(2) . . ?
C53 C62 H62 108.4 . . ?
C53 C62 C61 108.1(2) . . ?
C53 C62 C63 115.9(2) . . ?
C61 C62 H62 108.4 . . ?
C63 C62 H62 108.4 . . ?
C63 C62 C61 107.5(2) . . ?
C52 C57 C59 122.5(2) . . ?
C56 C57 C52 118.0(3) . . ?
C56 C57 C59 119.4(2) . . ?
C127 C128 C134 122.7(3) . . ?
C129 C128 C127 117.7(3) . . ?
C129 C128 C134 119.3(3) . . ?
C139 C140 C149 122.7(3) . . ?
C141 C140 C139 118.4(3) . . ?
C141 C140 C149 118.9(3) . . ?
C26 C31 C33 122.1(3) . . ?
C30 C31 C26 118.3(3) . . ?
C30 C31 C33 119.6(3) . . ?
N4 C24 H24A 111.3 . . ?
N4 C24 H24B 111.3 . . ?
N4 C24 C25 102.6(2) . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.2 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C87 C82 C81 119.8(3) . . ?
C83 C82 C81 121.4(3) . . ?
C83 C82 C87 118.7(3) . . ?
C144 C146 H146 107.8 . . ?
C144 C146 C145 112.3(3) . . ?
C144 C146 C147 111.5(3) . . ?
C145 C146 H146 107.8 . . ?
C145 C146 C147 109.5(3) . . ?
C147 C146 H146 107.8 . . ?
C31 C30 H30 119.2 . . ?
C29 C30 C31 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
C140 C149 H149 108.0 . . ?
C140 C149 C150 110.6(3) . . ?
C140 C149 C148 111.8(3) . . ?
C150 C149 H149 108.0 . . ?
C150 C149 C148 110.3(3) . . ?
C148 C149 H149 108.0 . . ?
C140 C141 H141 119.6 . . ?
C142 C141 C140 120.7(3) . . ?
C142 C141 H141 119.6 . . ?
C141 C142 H142 120.1 . . ?
C141 C142 C143 119.8(3) . . ?
C143 C142 H142 120.1 . . ?
C56 C55 C54 119.7(3) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C113 C118 C120 122.1(3) . . ?
C117 C118 C113 118.1(3) . . ?
C117 C118 C120 119.6(3) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C144 C143 H143 119.0 . . ?
C142 C143 C144 122.0(3) . . ?
C142 C143 H143 119.0 . . ?
C43 C38 N3 117.5(3) . . ?
C39 C38 N3 119.6(3) . . ?
C39 C38 C43 122.4(3) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O2 C15 C14 101.5(2) . . ?
O2 C15 C16 110.2(3) . . ?
O2 C15 C17 111.2(3) . . ?
C16 C15 C14 110.8(3) . . ?
C16 C15 C17 112.2(3) . . ?
C17 C15 C14 110.4(3) . . ?
C102 C101 N6 117.2(3) . . ?
C102 C101 C106 121.0(3) . . ?
C106 C101 N6 121.4(3) . . ?
C31 C33 H33 107.8 . . ?
C31 C33 C32 111.4(2) . . ?
C31 C33 C34 111.6(3) . . ?
C32 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C34 C33 C32 110.4(3) . . ?
C113 C114 C123 122.1(3) . . ?
C115 C114 C113 118.1(3) . . ?
C115 C114 C123 119.7(3) . . ?
N7 C125 H12A 111.4 . . ?
N7 C125 H12B 111.4 . . ?
N7 C125 C126 102.1(2) . . ?
H12A C125 H12B 109.2 . . ?
C126 C125 H12A 111.4 . . ?
C126 C125 H12B 111.4 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
N3 C25 C24 101.7(2) . . ?
N3 C25 H25A 111.4 . . ?
N3 C25 H25B 111.4 . . ?
C24 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
C128 C134 H134 108.2 . . ?
C128 C134 C133 114.2(3) . . ?
C128 C134 C135 109.3(3) . . ?
C133 C134 H134 108.2 . . ?
C133 C134 C135 108.6(3) . . ?
C135 C134 H134 108.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C69 C71 H71 107.5 . . ?
C69 C71 C72 110.7(3) . . ?
C69 C71 C70 113.0(3) . . ?
C72 C71 H71 107.5 . . ?
C70 C71 H71 107.5 . . ?
C70 C71 C72 110.4(3) . . ?
C57 C59 C58 109.6(2) . . ?
C57 C59 H59 108.2 . . ?
C57 C59 C60 113.8(3) . . ?
C58 C59 H59 108.2 . . ?
C60 C59 C58 108.8(2) . . ?
C60 C59 H59 108.2 . . ?
O4 C90 C92 111.2(3) . . ?
O4 C90 C91 109.1(3) . . ?
O4 C90 C89 101.6(3) . . ?
C92 C90 C89 110.4(3) . . ?
C91 C90 C92 112.5(3) . . ?
C91 C90 C89 111.6(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
N8 C126 C125 102.2(2) . . ?
N8 C126 H12C 111.3 . . ?
N8 C126 H12D 111.3 . . ?
C125 C126 H12C 111.3 . . ?
C125 C126 H12D 111.3 . . ?
H12C C126 H12D 109.2 . . ?
C127 C132 C137 121.6(3) . . ?
C131 C132 C127 117.5(3) . . ?
C131 C132 C137 120.3(3) . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.4(3) . . ?
C130 C129 H129 119.3 . . ?
C11 C10 H10 120.5 . . ?
C9 C10 C11 118.9(3) . . ?
C9 C10 H10 120.5 . . ?
C38 C43 C45 122.4(3) . . ?
C42 C43 C38 117.3(4) . . ?
C42 C43 C45 120.2(3) . . ?
C118 C117 H117 119.4 . . ?
C116 C117 C118 121.1(3) . . ?
C116 C117 H117 119.4 . . ?
C117 C116 H116 120.0 . . ?
C115 C116 C117 119.9(3) . . ?
C115 C116 H116 120.0 . . ?
C64 C65 C66 117.1(3) . . ?
C64 C65 C74 123.3(3) . . ?
C66 C65 C74 119.6(3) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C82 C87 H87 119.9 . . ?
C86 C87 C82 120.1(3) . . ?
C86 C87 H87 119.9 . . ?
N6 C100 H10A 111.3 . . ?
N6 C100 H10B 111.3 . . ?
N6 C100 C99 102.3(2) . . ?
H10A C100 H10B 109.2 . . ?
C99 C100 H10A 111.3 . . ?
C99 C100 H10B 111.3 . . ?
C118 C120 H120 108.1 . . ?
C118 C120 C119 110.4(3) . . ?
C118 C120 C121 112.9(3) . . ?
C119 C120 H120 108.1 . . ?
C121 C120 H120 108.1 . . ?
C121 C120 C119 109.0(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(3) . . ?
C84 C83 H83 119.8 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C132 C137 H137 107.7 . . ?
C132 C137 C136 116.0(3) . . ?
C132 C137 C138 109.1(3) . . ?
C136 C137 H137 107.7 . . ?
C138 C137 H137 107.7 . . ?
C138 C137 C136 108.3(3) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.5(3) . . ?
C116 C115 H115 119.3 . . ?
C134 C133 H13A 109.5 . . ?
C134 C133 H13B 109.5 . . ?
C134 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C69 C68 H68 119.4 . . ?
C67 C68 C69 121.2(3) . . ?
C67 C68 H68 119.4 . . ?
C101 C102 C111 122.8(3) . . ?
C103 C102 C101 118.4(4) . . ?
C103 C102 C111 118.8(3) . . ?
C38 C39 C40 117.3(4) . . ?
C38 C39 C49 122.6(3) . . ?
C40 C39 C49 120.2(3) . . ?
C101 C106 C107 124.1(3) . . ?
C105 C106 C101 117.9(3) . . ?
C105 C106 C107 117.9(3) . . ?
C43 C45 H45 108.1 . . ?
C43 C45 C44 113.9(3) . . ?
C43 C45 C46 109.5(4) . . ?
C44 C45 H45 108.1 . . ?
C44 C45 C46 108.9(4) . . ?
C46 C45 H45 108.1 . . ?
N5 C99 C100 101.9(2) . . ?
N5 C99 H99A 111.4 . . ?
N5 C99 H99B 111.4 . . ?
C100 C99 H99A 111.4 . . ?
C100 C99 H99B 111.4 . . ?
H99A C99 H99B 109.3 . . ?
C18 C23 H23 119.8 . . ?
C18 C23 C22 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C114 C123 H123 108.1 . . ?
C122 C123 C114 110.8(3) . . ?
C122 C123 H123 108.1 . . ?
C124 C123 C114 111.3(3) . . ?
C124 C123 H123 108.1 . . ?
C124 C123 C122 110.3(4) . . ?
C106 C107 H107 107.5 . . ?
C106 C107 C108 111.0(3) . . ?
C106 C107 C109 112.0(3) . . ?
C108 C107 H107 107.5 . . ?
C109 C107 H107 107.5 . . ?
C109 C107 C108 111.1(3) . . ?
C134 C135 H13D 109.5 . . ?
C134 C135 H13E 109.5 . . ?
C134 C135 H13F 109.5 . . ?
H13D C135 H13E 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(3) . . ?
C129 C130 H130 120.2 . . ?
C131 C130 C129 119.6(3) . . ?
C131 C130 H130 120.2 . . ?
C102 C111 H111 108.2 . . ?
C102 C111 C110 111.1(3) . . ?
C102 C111 C112 111.1(4) . . ?
C110 C111 H111 108.2 . . ?
C110 C111 C112 109.9(3) . . ?
C112 C111 H111 108.2 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 C87 120.3(3) . . ?
C85 C86 H86 119.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C132 C131 H131 119.2 . . ?
C130 C131 C132 121.5(3) . . ?
C130 C131 H131 119.2 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.3(3) . . ?
C67 C66 H66 119.4 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9 . . ?
C66 C67 H67 119.9 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H40 119.5 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C83 C84 H84 119.8 . . ?
C85 C84 C83 120.5(3) . . ?
C85 C84 H84 119.8 . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 121.0(4) . . ?
C104 C103 H103 119.5 . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.7(4) . . ?
C41 C42 H42 119.2 . . ?
C120 C119 H11A 109.5 . . ?
C120 C119 H11B 109.5 . . ?
C120 C119 H11C 109.5 . . ?
H11A C119 H11B 109.5 . . ?
H11A C119 H11C 109.5 . . ?
H11B C119 H11C 109.5 . . ?
C146 C145 H14D 109.5 . . ?
C146 C145 H14E 109.5 . . ?
C146 C145 H14F 109.5 . . ?
H14D C145 H14E 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C39 C49 H49 107.7 . . ?
C39 C49 C48 109.3(4) . . ?
C47 C49 C39 113.3(3) . . ?
C47 C49 H49 107.7 . . ?
C47 C49 C48 110.9(4) . . ?
C48 C49 H49 107.7 . . ?
C106 C105 H105 119.3 . . ?
C104 C105 C106 121.3(4) . . ?
C104 C105 H105 119.3 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C107 C108 H10C 109.5 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10C C108 H10D 109.5 . . ?
H10C C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C103 C104 H104 119.8 . . ?
C105 C104 C103 120.3(4) . . ?
C105 C104 H104 119.8 . . ?
C65 C74 H74 108.1 . . ?
C65 C74 C73 113.4(3) . . ?
C65 C74 C75 110.7(3) . . ?
C73 C74 H74 108.1 . . ?
C73 C74 C75 108.4(3) . . ?
C75 C74 H74 108.1 . . ?
C149 C148 H14G 109.5 . . ?
C149 C148 H14H 109.5 . . ?
C149 C148 H14I 109.5 . . ?
H14G C148 H14H 109.5 . . ?
H14G C148 H14I 109.5 . . ?
H14H C148 H14I 109.5 . . ?
C146 C147 H14J 109.5 . . ?
C146 C147 H14K 109.5 . . ?
C146 C147 H14L 109.5 . . ?
H14J C147 H14K 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C111 C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
C111 C110 H11F 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C137 C136 H13G 109.5 . . ?
C137 C136 H13H 109.5 . . ?
C137 C136 H13I 109.5 . . ?
H13G C136 H13H 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C107 C109 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10F C109 H10G 109.5 . . ?
H10F C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C120 C121 H12E 109.5 . . ?
C120 C121 H12F 109.5 . . ?
C120 C121 H12G 109.5 . . ?
H12E C121 H12F 109.5 . . ?
H12E C121 H12G 109.5 . . ?
H12F C121 H12G 109.5 . . ?
C137 C138 H13J 109.5 . . ?
C137 C138 H13K 109.5 . . ?
C137 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C49 C47 H47B 109.5 . . ?
C49 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C94 C93 S2 123.9(4) . . ?
C98 C93 S2 118.6(4) . . ?
C98 C93 C94 117.4(5) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C93 C94 H94 119.0 . . ?
C95 C94 C93 121.9(5) . . ?
C95 C94 H94 119.0 . . ?
C111 C112 H11G 109.5 . . ?
C111 C112 H11H 109.5 . . ?
C111 C112 H11I 109.5 . . ?
H11G C112 H11H 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
C123 C122 H12H 109.5 . . ?
C123 C122 H12I 109.5 . . ?
C123 C122 H12J 109.5 . . ?
H12H C122 H12I 109.5 . . ?
H12H C122 H12J 109.5 . . ?
H12I C122 H12J 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C123 C124 H12K 109.5 . . ?
C123 C124 H12L 109.5 . . ?
C123 C124 H12M 109.5 . . ?
H12K C124 H12L 109.5 . . ?
H12K C124 H12M 109.5 . . ?
H12L C124 H12M 109.5 . . ?
C93 C98 H98 119.3 . . ?
C97 C98 C93 121.5(6) . . ?
C97 C98 H98 119.3 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0(6) . . ?
C96 C95 H95 120.0 . . ?
C95 C96 H96 121.0 . . ?
C95 C96 C97 118.0(6) . . ?
C97 C96 H96 121.0 . . ?
C98 C97 C96 121.0(6) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_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 S1 C18 C19 -28.6(3) . . . . ?
P1 S1 C18 C23 153.8(2) . . . . ?
P1 C6 C7 C8 51.2(3) . . . . ?
P1 C6 C7 C12 -124.8(2) . . . . ?
P1 C1 C2 N4 -17.1(4) . . . . ?
P1 C1 C2 N3 162.3(2) . . . . ?
S1 P1 C6 C5 -82.1(2) . . . . ?
S1 P1 C6 C7 100.80(18) . . . . ?
S1 P1 C1 P2 59.39(18) . . . . ?
S1 P1 C1 C2 -119.82(19) . . . . ?
S1 C18 C19 C20 -178.1(3) . . . . ?
S1 C18 C23 C22 177.4(3) . . . . ?
P2 C3 C4 N2 153.8(2) . . . . ?
P2 C3 C4 N1 -28.2(4) . . . . ?
P2 C1 C2 N4 163.7(2) . . . . ?
P2 C1 C2 N3 -17.0(4) . . . . ?
P4 C78 C80 C81 -45.8(4) . . . . ?
P4 C78 C80 C88 122.2(2) . . . . ?
P3 S2 C93 C94 -8.7(4) . . . . ?
P3 S2 C93 C98 174.9(4) . . . . ?
P3 C81 C82 C87 -126.7(3) . . . . ?
P3 C81 C82 C83 52.0(3) . . . . ?
S2 P3 C76 P4 61.08(19) . . . . ?
S2 P3 C76 C77 -118.1(2) . . . . ?
S2 P3 C81 C80 -83.7(2) . . . . ?
S2 P3 C81 C82 100.0(2) . . . . ?
S2 C93 C94 C95 -177.2(4) . . . . ?
S2 C93 C98 C97 174.1(5) . . . . ?
N7 C139 C144 C146 8.0(4) . . . . ?
N7 C139 C144 C143 -169.7(2) . . . . ?
N7 C139 C140 C149 -7.8(4) . . . . ?
N7 C139 C140 C141 170.4(2) . . . . ?
N7 C79 C78 P4 -26.4(4) . . . . ?
N7 C79 C78 C80 148.7(3) . . . . ?
N7 C125 C126 N8 -25.9(3) . . . . ?
N2 C52 C53 C62 -7.7(4) . . . . ?
N2 C52 C53 C54 179.8(2) . . . . ?
N2 C52 C57 C56 179.5(2) . . . . ?
N2 C52 C57 C59 4.4(4) . . . . ?
N2 C51 C50 N1 -22.5(3) . . . . ?
N1 C64 C69 C71 -1.8(4) . . . . ?
N1 C64 C69 C68 175.1(3) . . . . ?
N1 C64 C65 C66 -175.2(3) . . . . ?
N1 C64 C65 C74 1.5(4) . . . . ?
F1 P2 C3 C5 -72.3(2) . . . . ?
F1 P2 C3 C4 101.9(2) . . . . ?
F1 P2 C1 P1 122.14(18) . . . . ?
F1 P2 C1 C2 -58.7(3) . . . . ?
N4 C26 C27 C28 -173.7(2) . . . . ?
N4 C26 C27 C36 4.9(4) . . . . ?
N4 C26 C31 C30 172.4(2) . . . . ?
N4 C26 C31 C33 -8.3(4) . . . . ?
N4 C24 C25 N3 -26.8(3) . . . . ?
N8 C79 C78 P4 154.5(2) . . . . ?
N8 C79 C78 C80 -30.4(4) . . . . ?
N8 C127 C128 C134 9.9(4) . . . . ?
N8 C127 C128 C129 -176.4(3) . . . . ?
N8 C127 C132 C137 -13.3(4) . . . . ?
N8 C127 C132 C131 175.8(3) . . . . ?
N5 C77 C76 P4 -21.3(4) . . . . ?
N5 C77 C76 P3 157.9(2) . . . . ?
N5 C113 C118 C117 170.2(3) . . . . ?
N5 C113 C118 C120 -4.6(4) . . . . ?
N5 C113 C114 C115 -168.9(3) . . . . ?
N5 C113 C114 C123 8.4(4) . . . . ?
N6 C77 C76 P4 161.6(2) . . . . ?
N6 C77 C76 P3 -19.2(4) . . . . ?
N6 C101 C102 C111 -6.5(4) . . . . ?
N6 C101 C102 C103 174.2(3) . . . . ?
N6 C101 C106 C107 2.8(5) . . . . ?
N6 C101 C106 C105 -174.5(3) . . . . ?
N6 C100 C99 N5 -25.0(3) . . . . ?
N3 C38 C43 C45 -1.8(4) . . . . ?
N3 C38 C43 C42 175.3(3) . . . . ?
N3 C38 C39 C40 -174.8(3) . . . . ?
N3 C38 C39 C49 4.3(5) . . . . ?
F2 P4 C76 P3 121.92(18) . . . . ?
F2 P4 C76 C77 -58.9(3) . . . . ?
F2 P4 C78 C79 102.2(2) . . . . ?
F2 P4 C78 C80 -72.7(2) . . . . ?
C5 C6 C7 C8 -125.8(3) . . . . ?
C5 C6 C7 C12 58.1(4) . . . . ?
C5 C3 C4 N2 -31.7(4) . . . . ?
C5 C3 C4 N1 146.3(3) . . . . ?
C6 P1 C1 P2 -40.3(2) . . . . ?
C6 P1 C1 C2 140.5(2) . . . . ?
C6 C5 C3 P2 -46.7(3) . . . . ?
C6 C5 C3 C4 139.2(3) . . . . ?
C6 C5 C13 O1 -162.6(3) . . . . ?
C6 C5 C13 O2 23.7(3) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C6 C7 C12 C11 179.5(3) . . . . ?
C3 P2 C1 P1 16.6(2) . . . . ?
C3 P2 C1 C2 -164.2(2) . . . . ?
C3 C5 C6 P1 12.0(4) . . . . ?
C3 C5 C6 C7 -171.2(2) . . . . ?
C3 C5 C13 O1 28.6(4) . . . . ?
C3 C5 C13 O2 -145.2(2) . . . . ?
C77 N5 C113 C118 113.7(3) . . . . ?
C77 N5 C113 C114 -77.2(4) . . . . ?
C77 N5 C99 C100 19.8(4) . . . . ?
C77 N6 C101 C102 137.5(3) . . . . ?
C77 N6 C101 C106 -50.3(4) . . . . ?
C77 N6 C100 C99 24.0(4) . . . . ?
C139 N7 C79 N8 167.8(3) . . . . ?
C139 N7 C79 C78 -11.4(5) . . . . ?
C139 N7 C125 C126 -153.5(2) . . . . ?
C139 C144 C146 C145 142.4(3) . . . . ?
C139 C144 C146 C147 -94.3(4) . . . . ?
C139 C144 C143 C142 -0.3(4) . . . . ?
C139 C140 C149 C150 114.6(3) . . . . ?
C139 C140 C149 C148 -122.0(3) . . . . ?
C139 C140 C141 C142 -0.8(4) . . . . ?
C76 P4 C78 C79 -157.1(2) . . . . ?
C76 P4 C78 C80 27.9(2) . . . . ?
C76 P3 C81 C80 30.0(3) . . . . ?
C76 P3 C81 C82 -146.4(2) . . . . ?
C1 P1 C6 C5 27.5(2) . . . . ?
C1 P1 C6 C7 -149.63(19) . . . . ?
C1 P2 C3 C5 28.1(2) . . . . ?
C1 P2 C3 C4 -157.7(2) . . . . ?
C4 N2 C52 C53 -55.6(4) . . . . ?
C4 N2 C52 C57 131.6(3) . . . . ?
C4 N2 C51 C50 25.7(3) . . . . ?
C4 N1 C64 C69 110.2(3) . . . . ?
C4 N1 C64 C65 -77.4(4) . . . . ?
C4 N1 C50 C51 13.6(3) . . . . ?
C79 N7 C139 C144 -73.2(4) . . . . ?
C79 N7 C139 C140 115.8(3) . . . . ?
C79 N7 C125 C126 18.6(3) . . . . ?
C79 N8 C127 C128 129.4(3) . . . . ?
C79 N8 C127 C132 -55.6(4) . . . . ?
C79 N8 C126 C125 26.5(3) . . . . ?
C79 C78 C80 C81 139.2(3) . . . . ?
C79 C78 C80 C88 -52.7(3) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C7 C12 C11 C10 -1.6(5) . . . . ?
C52 N2 C4 N1 141.9(2) . . . . ?
C52 N2 C4 C3 -39.7(4) . . . . ?
C52 N2 C51 C50 -135.4(2) . . . . ?
C52 C53 C62 C61 -77.1(3) . . . . ?
C52 C53 C62 C63 162.4(3) . . . . ?
C52 C53 C54 C55 3.2(4) . . . . ?
C52 C57 C59 C58 101.4(3) . . . . ?
C52 C57 C59 C60 -136.5(3) . . . . ?
C78 P4 C76 P3 17.0(2) . . . . ?
C78 P4 C76 C77 -163.8(2) . . . . ?
C78 C80 C81 P3 10.4(4) . . . . ?
C78 C80 C81 C82 -173.6(3) . . . . ?
C78 C80 C88 O3 32.5(4) . . . . ?
C78 C80 C88 O4 -141.4(2) . . . . ?
C80 C81 C82 C87 57.0(4) . . . . ?
C80 C81 C82 C83 -124.3(3) . . . . ?
C26 N4 C2 N3 133.5(3) . . . . ?
C26 N4 C2 C1 -47.0(4) . . . . ?
C26 N4 C24 C25 -125.1(3) . . . . ?
C26 C27 C28 C29 2.8(4) . . . . ?
C26 C27 C36 C35 125.8(3) . . . . ?
C26 C27 C36 C37 -109.2(3) . . . . ?
C26 C31 C30 C29 0.6(4) . . . . ?
C26 C31 C33 C32 -122.1(3) . . . . ?
C26 C31 C33 C34 114.0(3) . . . . ?
C81 P3 C76 P4 -41.7(2) . . . . ?
C81 P3 C76 C77 139.1(2) . . . . ?
C81 C80 C88 O3 -158.9(3) . . . . ?
C81 C80 C88 O4 27.2(4) . . . . ?
C81 C82 C87 C86 -176.1(3) . . . . ?
C81 C82 C83 C84 176.1(3) . . . . ?
C13 O2 C15 C14 -178.6(3) . . . . ?
C13 O2 C15 C16 -61.2(4) . . . . ?
C13 O2 C15 C17 63.9(4) . . . . ?
C13 C5 C6 P1 -155.74(19) . . . . ?
C13 C5 C6 C7 21.0(4) . . . . ?
C13 C5 C3 P2 121.7(2) . . . . ?
C13 C5 C3 C4 -52.5(3) . . . . ?
C127 N8 C79 N7 142.5(3) . . . . ?
C127 N8 C79 C78 -38.3(4) . . . . ?
C127 N8 C126 C125 -132.7(3) . . . . ?
C127 C128 C134 C133 -141.8(3) . . . . ?
C127 C128 C134 C135 96.4(3) . . . . ?
C127 C128 C129 C130 -1.2(5) . . . . ?
C127 C132 C137 C136 154.7(3) . . . . ?
C127 C132 C137 C138 -82.7(4) . . . . ?
C127 C132 C131 C130 2.3(5) . . . . ?
C88 O4 C90 C92 58.9(4) . . . . ?
C88 O4 C90 C91 -65.7(4) . . . . ?
C88 O4 C90 C89 176.3(3) . . . . ?
C88 C80 C81 P3 -156.9(2) . . . . ?
C88 C80 C81 C82 19.0(4) . . . . ?
C2 N4 C26 C27 -46.6(4) . . . . ?
C2 N4 C26 C31 140.8(3) . . . . ?
C2 N4 C24 C25 27.2(3) . . . . ?
C2 N3 C38 C43 111.6(3) . . . . ?
C2 N3 C38 C39 -76.1(4) . . . . ?
C2 N3 C25 C24 19.5(3) . . . . ?
C51 N2 C4 N1 -17.8(3) . . . . ?
C51 N2 C4 C3 160.5(3) . . . . ?
C51 N2 C52 C53 102.3(3) . . . . ?
C51 N2 C52 C57 -70.5(3) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C18 C23 C22 C21 1.0(6) . . . . ?
C8 C7 C12 C11 3.3(4) . . . . ?
C8 C9 C10 C11 0.2(5) . . . . ?
C27 C26 C31 C30 -0.3(4) . . . . ?
C27 C26 C31 C33 179.0(2) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C64 N1 C4 N2 175.8(3) . . . . ?
C64 N1 C4 C3 -2.5(5) . . . . ?
C64 N1 C50 C51 -161.3(2) . . . . ?
C64 C69 C71 C72 109.1(3) . . . . ?
C64 C69 C71 C70 -126.5(3) . . . . ?
C64 C69 C68 C67 -0.3(5) . . . . ?
C64 C65 C66 C67 0.9(5) . . . . ?
C64 C65 C74 C73 136.8(3) . . . . ?
C64 C65 C74 C75 -101.2(4) . . . . ?
C69 C64 C65 C66 -3.3(5) . . . . ?
C69 C64 C65 C74 173.5(3) . . . . ?
C69 C68 C67 C66 -2.1(6) . . . . ?
C144 C139 C140 C149 -178.6(3) . . . . ?
C144 C139 C140 C141 -0.4(4) . . . . ?
C50 N1 C4 N2 1.9(3) . . . . ?
C50 N1 C4 C3 -176.4(3) . . . . ?
C50 N1 C64 C69 -76.0(3) . . . . ?
C50 N1 C64 C65 96.3(3) . . . . ?
C56 C57 C59 C58 -73.6(3) . . . . ?
C56 C57 C59 C60 48.4(4) . . . . ?
C53 C52 C57 C56 6.8(4) . . . . ?
C53 C52 C57 C59 -168.4(2) . . . . ?
C53 C54 C55 C56 1.8(5) . . . . ?
C113 N5 C77 N6 163.3(3) . . . . ?
C113 N5 C77 C76 -14.2(5) . . . . ?
C113 N5 C99 C100 -150.9(3) . . . . ?
C113 C118 C117 C116 -1.9(5) . . . . ?
C113 C118 C120 C119 106.2(3) . . . . ?
C113 C118 C120 C121 -131.5(3) . . . . ?
C113 C114 C115 C116 -0.3(5) . . . . ?
C113 C114 C123 C122 -115.3(4) . . . . ?
C113 C114 C123 C124 121.6(4) . . . . ?
C28 C27 C36 C35 -55.7(3) . . . . ?
C28 C27 C36 C37 69.3(3) . . . . ?
C28 C29 C30 C31 0.7(4) . . . . ?
C12 C7 C8 C9 -3.2(4) . . . . ?
C12 C11 C10 C9 -0.2(5) . . . . ?
C36 C27 C28 C29 -175.8(3) . . . . ?
C62 C53 C54 C55 -169.4(3) . . . . ?
C57 C52 C53 C62 164.9(2) . . . . ?
C57 C52 C53 C54 -7.6(4) . . . . ?
C57 C56 C55 C54 -2.7(5) . . . . ?
C128 C127 C132 C137 161.6(3) . . . . ?
C128 C127 C132 C131 -9.3(4) . . . . ?
C128 C129 C130 C131 -5.6(5) . . . . ?
C140 C139 C144 C146 178.6(3) . . . . ?
C140 C139 C144 C143 0.9(4) . . . . ?
C140 C141 C142 C143 1.4(5) . . . . ?
C31 C26 C27 C28 -1.4(4) . . . . ?
C31 C26 C27 C36 177.1(2) . . . . ?
C24 N4 C26 C27 100.4(3) . . . . ?
C24 N4 C26 C31 -72.2(3) . . . . ?
C24 N4 C2 N3 -15.6(3) . . . . ?
C24 N4 C2 C1 163.8(3) . . . . ?
C54 C53 C62 C61 95.2(3) . . . . ?
C54 C53 C62 C63 -25.3(4) . . . . ?
C82 C87 C86 C85 -2.1(5) . . . . ?
C82 C83 C84 C85 2.3(5) . . . . ?
C146 C144 C143 C142 -178.0(3) . . . . ?
C30 C31 C33 C32 57.2(3) . . . . ?
C30 C31 C33 C34 -66.7(3) . . . . ?
C149 C140 C141 C142 177.5(3) . . . . ?
C141 C140 C149 C150 -63.6(4) . . . . ?
C141 C140 C149 C148 59.8(4) . . . . ?
C141 C142 C143 C144 -0.9(5) . . . . ?
C55 C56 C57 C52 -1.6(4) . . . . ?
C55 C56 C57 C59 173.7(3) . . . . ?
C118 C113 C114 C115 -0.2(4) . . . . ?
C118 C113 C114 C123 177.1(3) . . . . ?
C118 C117 C116 C115 1.4(5) . . . . ?
C143 C144 C146 C145 -40.0(4) . . . . ?
C143 C144 C146 C147 83.3(4) . . . . ?
C38 N3 C2 N4 166.5(3) . . . . ?
C38 N3 C2 C1 -12.9(5) . . . . ?
C38 N3 C25 C24 -151.4(3) . . . . ?
C38 C43 C45 C44 -134.0(4) . . . . ?
C38 C43 C45 C46 103.8(4) . . . . ?
C38 C43 C42 C41 -1.7(5) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C38 C39 C49 C47 120.0(4) . . . . ?
C38 C39 C49 C48 -115.8(4) . . . . ?
C15 O2 C13 O1 -0.5(4) . . . . ?
C15 O2 C13 C5 173.4(2) . . . . ?
C101 N6 C77 N5 136.4(3) . . . . ?
C101 N6 C77 C76 -45.9(4) . . . . ?
C101 N6 C100 C99 -128.4(3) . . . . ?
C101 C102 C111 C110 -123.3(3) . . . . ?
C101 C102 C111 C112 114.1(4) . . . . ?
C101 C102 C103 C104 0.0(5) . . . . ?
C101 C106 C107 C108 -108.3(4) . . . . ?
C101 C106 C107 C109 126.9(4) . . . . ?
C101 C106 C105 C104 1.3(5) . . . . ?
C33 C31 C30 C29 -178.7(3) . . . . ?
C114 C113 C118 C117 1.3(4) . . . . ?
C114 C113 C118 C120 -173.5(3) . . . . ?
C125 N7 C139 C144 96.9(3) . . . . ?
C125 N7 C139 C140 -74.0(3) . . . . ?
C125 N7 C79 N8 -2.7(3) . . . . ?
C125 N7 C79 C78 178.1(3) . . . . ?
C25 N3 C2 N4 -3.0(3) . . . . ?
C25 N3 C2 C1 177.6(3) . . . . ?
C25 N3 C38 C43 -79.4(4) . . . . ?
C25 N3 C38 C39 92.9(3) . . . . ?
C134 C128 C129 C130 172.7(3) . . . . ?
C71 C69 C68 C67 176.8(3) . . . . ?
C90 O4 C88 O3 4.0(4) . . . . ?
C90 O4 C88 C80 178.0(2) . . . . ?
C126 N8 C79 N7 -15.5(3) . . . . ?
C126 N8 C79 C78 163.7(3) . . . . ?
C126 N8 C127 C128 -74.8(3) . . . . ?
C126 N8 C127 C132 100.2(3) . . . . ?
C132 C127 C128 C134 -164.9(3) . . . . ?
C132 C127 C128 C129 8.8(4) . . . . ?
C129 C128 C134 C133 44.6(4) . . . . ?
C129 C128 C134 C135 -77.2(4) . . . . ?
C129 C130 C131 C132 5.1(5) . . . . ?
C43 C38 C39 C40 -2.8(5) . . . . ?
C43 C38 C39 C49 176.3(3) . . . . ?
C43 C42 C41 C40 -0.1(6) . . . . ?
C117 C118 C120 C119 -68.5(4) . . . . ?
C117 C118 C120 C121 53.8(4) . . . . ?
C117 C116 C115 C114 -0.3(5) . . . . ?
C65 C64 C69 C71 -173.9(3) . . . . ?
C65 C64 C69 C68 3.0(4) . . . . ?
C65 C66 C67 C68 1.7(6) . . . . ?
C87 C82 C83 C84 -5.2(5) . . . . ?
C100 N6 C77 N5 -12.3(3) . . . . ?
C100 N6 C77 C76 165.3(3) . . . . ?
C100 N6 C101 C102 -75.2(4) . . . . ?
C100 N6 C101 C106 96.9(4) . . . . ?
C120 C118 C117 C116 173.0(3) . . . . ?
C83 C82 C87 C86 5.1(5) . . . . ?
C137 C132 C131 C130 -168.8(3) . . . . ?
C115 C114 C123 C122 61.9(4) . . . . ?
C115 C114 C123 C124 -61.1(4) . . . . ?
C19 C18 C23 C22 -0.3(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C68 C69 C71 C72 -67.8(4) . . . . ?
C68 C69 C71 C70 56.6(4) . . . . ?
C102 C101 C106 C107 174.7(3) . . . . ?
C102 C101 C106 C105 -2.7(5) . . . . ?
C102 C103 C104 C105 -1.4(6) . . . . ?
C39 C38 C43 C45 -174.0(3) . . . . ?
C39 C38 C43 C42 3.1(5) . . . . ?
C39 C40 C41 C42 0.4(6) . . . . ?
C106 C101 C102 C111 -178.7(3) . . . . ?
C106 C101 C102 C103 2.1(5) . . . . ?
C106 C105 C104 C103 0.8(6) . . . . ?
C45 C43 C42 C41 175.5(4) . . . . ?
C99 N5 C77 N6 -5.4(3) . . . . ?
C99 N5 C77 C76 177.1(3) . . . . ?
C99 N5 C113 C118 -77.9(3) . . . . ?
C99 N5 C113 C114 91.2(3) . . . . ?
C23 C18 C19 C20 -0.5(5) . . . . ?
C123 C114 C115 C116 -177.7(3) . . . . ?
C107 C106 C105 C104 -176.3(3) . . . . ?
C111 C102 C103 C104 -179.3(4) . . . . ?
C86 C85 C84 C83 0.9(5) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C131 C132 C137 C136 -34.6(5) . . . . ?
C131 C132 C137 C138 87.9(4) . . . . ?
C66 C65 C74 C73 -46.5(5) . . . . ?
C66 C65 C74 C75 75.6(4) . . . . ?
C40 C39 C49 C47 -61.0(5) . . . . ?
C40 C39 C49 C48 63.3(5) . . . . ?
C84 C85 C86 C87 -1.0(5) . . . . ?
C103 C102 C111 C110 56.0(4) . . . . ?
C103 C102 C111 C112 -66.6(4) . . . . ?
C42 C43 C45 C44 48.9(5) . . . . ?
C42 C43 C45 C46 -73.2(4) . . . . ?
C49 C39 C40 C41 -178.2(3) . . . . ?
C105 C106 C107 C108 69.1(4) . . . . ?
C105 C106 C107 C109 -55.8(4) . . . . ?
C74 C65 C66 C67 -176.0(3) . . . . ?
C93 C94 C95 C96 3.9(9) . . . . ?
C93 C98 C97 C96 2.7(10) . . . . ?
C94 C93 C98 C97 -2.5(8) . . . . ?
C94 C95 C96 C97 -3.6(10) . . . . ?
C98 C93 C94 C95 -0.8(7) . . . . ?
C95 C96 C97 C98 0.4(10) . . . . ?
F2A P4 C76 P3 -81.2(3) . . . . ?
F2A P4 C76 C77 97.9(4) . . . . ?
F2A P4 C78 C79 -57.3(4) . . . . ?
F2A P4 C78 C80 127.7(4) . . . . ?
F1A P2 C3 C5 134.8(3) . . . . ?
F1A P2 C3 C4 -51.0(3) . . . . ?
F1A P2 C1 P1 -85.9(3) . . . . ?
F1A P2 C1 C2 93.3(3) . . . . ?

_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 -0.250 0.006 0.250 199.6 0.0 ?
2 0.250 -0.006 0.750 199.6 0.0 ?
3 0.000 0.500 0.000 265.0 45.1 ?
4 0.208 0.602 0.638 21.4 0.8 ?
5 0.236 0.704 0.343 25.6 2.6 ?
6 0.203 0.440 0.409 12.6 0.0 ?
7 0.264 0.704 0.157 25.6 2.6 ?
8 0.250 0.667 0.250 7.3 0.3 ?
9 0.292 0.602 0.862 21.4 0.8 ?
10 0.297 0.440 0.091 12.6 0.0 ?
11 0.500 0.500 0.500 265.0 45.1 ?
12 0.708 0.398 0.138 21.4 0.8 ?
13 0.736 0.296 0.843 25.6 2.6 ?
14 0.703 0.560 0.909 12.6 0.0 ?
15 0.764 0.296 0.657 25.6 2.6 ?
16 0.750 0.333 0.750 7.3 0.3 ?
17 0.792 0.398 0.362 21.4 0.8 ?
18 0.797 0.560 0.591 12.6 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 5.389
_oxdiff_exptl_absorpt_empirical_full_min 0.318
####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 2215142'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2020-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C69 H90 N4 O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C101 H102 B F24 N4 O2 P2'
_chemical_formula_weight         1932.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9969(5)
_cell_length_b                   20.0236(7)
_cell_length_c                   20.1523(7)
_cell_angle_alpha                106.472(2)
_cell_angle_beta                 101.180(2)
_cell_angle_gamma                96.412(2)
_cell_volume                     4855.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.8360
_cell_measurement_theta_min      2.7120
_shelx_estimated_absorpt_T_max   73.8190
_shelx_estimated_absorpt_T_min   2.7080
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1557 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2006
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0924
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            92619
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.143
_diffrn_reflns_theta_min         1.077
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9837
_reflns_number_total             20436
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1511
_refine_ls_number_reflns         20436
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.1929
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+7.8025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.2327
_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. Uiso/Uaniso restraints and constraints
Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(F22) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F25) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F31) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F24) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F30) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F26) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F29) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N2) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F40) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F39)
\\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C59) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43)=Sof(C36)=Sof(H36)=Sof(C35)=Sof(C58)=Sof(C39)=Sof(C38)=
 Sof(H38)=Sof(C37)=Sof(H37)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57)=1-FVAR(1)
 Sof(C46)=Sof(C48)=Sof(C40)=Sof(H40)=Sof(C51)=Sof(H51)=Sof(C47)=Sof(C50)=
 Sof(H50)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C54)=Sof(H54)=Sof(C49)=
 Sof(H49)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(1)
 Sof(F17)=Sof(F19)=Sof(F22)=1-FVAR(2)
 Sof(F16)=Sof(F18)=Sof(F21)=FVAR(2)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(C73)=Sof(H73A)=Sof(H73B)=1-FVAR(3)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(C71)=Sof(H71A)=Sof(H71B)=FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C19)=Sof(H19A)=Sof(H19B)=1-FVAR(4)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(4)
 Sof(N3)=1-FVAR(5)
 Sof(N2)=FVAR(5)
 Fixed Sof: F33(0.33333) F31(0.33333) F25(0.33333) F36(0.33333) F39(0.33333)
 F28(0.33333) F27(0.33333) F30(0.33333) F24(0.33333) F26(0.33333) F29(0.33333)
 F23(0.33333) F38(0.33333) F34(0.33333) F35(0.33333) F40(0.33333) F32(0.33333)
 F37(0.33333)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C85(H85), C76(H76), C32(H32), C70(H70), C60(H60), C40(H40),
 C54(H54), C43(H43), C57(H57)
4.b Secondary CH2 refined with riding coordinates:
 C74(H74A,H74B), C20(H20A,H20B), C71(H71A,H71B), C18(H18A,H18B), C72(H72A,
 H72B), C73(H73A,H73B), C21(H21A,H21B), C19(H19A,H19B)
4.c Aromatic/amide H refined with riding coordinates:
 C91(H91), C100(H100), C104(H104), C108(H108), C89(H89), C116(H116),
 C112(H112), C106(H106), C96(H96), C30(H30), C114(H114), C82(H82), C13(H13),
 C87(H87), C29(H29), C98(H98), C80(H80), C81(H81), C28(H28), C14(H14), C66(H66),
  C17(H17), C16(H16), C64(H64), C15(H15), C65(H65), C51(H51), C50(H50),
 C49(H49), C36(H36), C38(H38), C37(H37)
4.d Fitted hexagon refined as free rotating group:
 C36(C35,C58,C39,C38,C37)
4.e Idealised Me refined as rotating group:
 C84(H84A,H84B,H84C), C83(H83A,H83B,H83C), C75(H75A,H75B,H75C), C24(H24A,H24B,
 H24C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C69(H69A,H69B,H69C), C77(H77A,
 H77B,H77C), C31(H31A,H31B,H31C), C8(H8A,H8B,H8C), C33(H33A,H33B,H33C),
 C11(H11A,H11B,H11C), C45(H45A,H45B,H45C), C68(H68A,H68B,H68C), C59(H59A,H59B,
 H59C), C61(H61A,H61B,H61C), C41(H41A,H41B,H41C), C52(H52A,H52B,H52C), C56(H56A,
 H56B,H56C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C), C53(H53A,H53B,H53C),
 C55(H55A,H55B,H55C)
;
_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
P2 P 0.86607(10) 0.26612(6) 0.18266(6) 0.0465(3) Uani 1 1 d . . . . .
P1 P 1.06066(11) 0.28424(8) 0.30870(7) 0.0575(4) Uani 1 1 d . . . . .
F4 F 0.1062(2) 0.80228(16) 0.30082(15) 0.0698(8) Uani 1 1 d . . . . .
F15 F 0.9329(2) 0.92073(17) 0.31532(15) 0.0718(8) Uani 1 1 d . . . . .
F5 F 0.1157(2) 0.73678(17) 0.20003(16) 0.0766(9) Uani 1 1 d . . . . .
O2 O 1.0267(3) 0.46818(17) 0.17238(17) 0.0569(8) Uani 1 1 d . . . . .
F13 F 0.9989(2) 0.99364(18) 0.41778(18) 0.0875(10) Uani 1 1 d . . . . .
F14 F 0.9783(2) 0.8834(2) 0.40344(19) 0.0901(11) Uani 1 1 d . . . . .
F6 F 0.0510(2) 0.8319(2) 0.2086(2) 0.0934(11) Uani 1 1 d . . . . .
F3 F 0.4255(3) 0.80490(18) 0.54847(17) 0.0918(11) Uani 1 1 d . . . . .
F10 F 0.6475(3) 1.01856(17) 0.56527(17) 0.0945(11) Uani 1 1 d . . . . .
F12 F 0.5936(3) 1.07085(17) 0.49393(17) 0.0938(11) Uani 1 1 d . . . . .
F7 F 0.4278(3) 1.06849(17) 0.3053(2) 0.0964(11) Uani 1 1 d . . . . .
N5 N 0.8353(3) 0.46346(18) 0.23530(18) 0.0435(9) Uani 1 1 d . . . . .
O1 O 1.1830(3) 0.4476(2) 0.22785(18) 0.0671(10) Uani 1 1 d . . . . .
F9 F 0.4198(3) 1.02203(19) 0.1965(2) 0.1004(12) Uani 1 1 d . . . . .
F11 F 0.7544(3) 1.09641(19) 0.54815(19) 0.1102(14) Uani 1 1 d . U . . .
F1 F 0.3832(4) 0.69684(19) 0.5320(2) 0.1109(14) Uani 1 1 d . U . . .
F2 F 0.2883(3) 0.7488(2) 0.47069(18) 0.1080(13) Uani 1 1 d . . . . .
F8 F 0.2785(3) 1.04373(19) 0.2309(2) 0.1081(13) Uani 1 1 d . . . . .
N1 N 0.9855(3) 0.1269(2) 0.26921(19) 0.0503(10) Uani 1 1 d . . . . .
N4 N 0.7682(3) 0.3880(2) 0.12847(19) 0.0570(11) Uani 1 1 d . . . . .
F16 F 0.8132(7) 0.8670(7) 0.1511(7) 0.093(4) Uani 0.667(11) 1 d . U P A 1
F33 F 0.635(3) 0.575(2) 0.427(2) 0.067(9) Uani 0.3333 1 d . U P B 1
C3 C 0.9165(3) 0.3548(2) 0.2058(2) 0.0417(10) Uani 1 1 d . . . . .
C91 C 0.5777(3) 0.7069(2) 0.3471(2) 0.0461(11) Uani 1 1 d . . . . .
H91 H 0.6239 0.6995 0.3155 0.055 Uiso 1 1 calc R . . . .
C90 C 0.5181(3) 0.7615(2) 0.3493(2) 0.0415(10) Uani 1 1 d . . . . .
C105 C 0.7001(4) 0.9867(2) 0.4573(2) 0.0424(10) Uani 1 1 d . . . . .
C103 C 0.6348(3) 0.8786(2) 0.3568(2) 0.0410(10) Uani 1 1 d . . . . .
C100 C 0.5305(3) 0.7066(2) 0.1894(2) 0.0434(10) Uani 1 1 d . . . . .
H100 H 0.4854 0.6782 0.2066 0.052 Uiso 1 1 calc R . . . .
C104 C 0.6181(3) 0.9338(2) 0.4122(2) 0.0428(10) Uani 1 1 d . . . . .
H104 H 0.5479 0.9349 0.4190 0.051 Uiso 1 1 calc R . . . .
C107 C 0.8230(3) 0.9330(2) 0.3961(2) 0.0436(10) Uani 1 1 d . . . . .
F31 F 0.5024(19) 0.5586(15) 0.1273(14) 0.077(7) Uani 0.3333 1 d . U P C 1
C108 C 0.7409(3) 0.8784(2) 0.3523(2) 0.0435(10) Uani 1 1 d . . . . .
H108 H 0.7574 0.8399 0.3184 0.052 Uiso 1 1 calc R . . . .
C88 C 0.4513(4) 0.7287(2) 0.4429(2) 0.0467(11) Uani 1 1 d . . . . .
C86 C 0.8424(3) 0.4587(2) 0.3572(2) 0.0449(11) Uani 1 1 d . . . . .
C4 C 0.8418(4) 0.4012(2) 0.1896(2) 0.0442(10) Uani 1 1 d . . . . .
C95 C 0.5647(3) 0.7788(2) 0.2281(2) 0.0422(10) Uani 1 1 d . . . . .
C111 C 0.4298(3) 0.8508(2) 0.2837(2) 0.0419(10) Uani 1 1 d . . . . .
C89 C 0.4558(3) 0.7716(2) 0.3996(2) 0.0440(10) Uani 1 1 d . . . . .
H89 H 0.4155 0.8087 0.4043 0.053 Uiso 1 1 calc R . . . .
C1 C 0.9592(4) 0.2326(2) 0.2323(2) 0.0484(11) Uani 1 1 d . . . . .
C113 C 0.2370(4) 0.8442(2) 0.2500(2) 0.0465(11) Uani 1 1 d . . . . .
C116 C 0.4391(4) 0.9182(2) 0.2743(2) 0.0470(11) Uani 1 1 d . . . . .
H116 H 0.5082 0.9444 0.2819 0.056 Uiso 1 1 calc R . . . .
C99 C 0.5603(4) 0.6754(2) 0.1270(2) 0.0479(11) Uani 1 1 d . . . . .
C112 C 0.3264(3) 0.8150(2) 0.2694(2) 0.0445(10) Uani 1 1 d . . . . .
H112 H 0.3158 0.7686 0.2729 0.053 Uiso 1 1 calc R . . . .
C25 C 0.8584(4) 0.1412(2) 0.3454(2) 0.0458(11) Uani 1 1 d . . . . .
C5 C 1.0260(4) 0.3888(2) 0.2419(2) 0.0477(11) Uani 1 1 d . . . . .
F25 F 0.438(2) 0.5858(13) 0.0393(13) 0.088(8) Uani 0.3333 1 d . U P C 1
C106 C 0.8032(4) 0.9879(2) 0.4488(2) 0.0461(11) Uani 1 1 d . . . . .
H106 H 0.8590 1.0255 0.4784 0.055 Uiso 1 1 calc R . . . .
C96 C 0.6254(4) 0.8175(2) 0.1967(2) 0.0495(11) Uani 1 1 d . . . . .
H96 H 0.6464 0.8671 0.2189 0.059 Uiso 1 1 calc R . . . .
C78 C 0.8765(3) 0.4934(2) 0.3117(2) 0.0442(10) Uani 1 1 d . . . . .
C6 C 1.0860(4) 0.3645(3) 0.2937(2) 0.0503(11) Uani 1 1 d . . . . .
C115 C 0.3508(4) 0.9477(2) 0.2544(2) 0.0503(11) Uani 1 1 d . . . . .
C92 C 0.5714(4) 0.6637(2) 0.3894(2) 0.0510(12) Uani 1 1 d . . . . .
C30 C 0.8417(4) 0.1616(2) 0.4134(2) 0.0536(12) Uani 1 1 d . . . . .
H30 H 0.7708 0.1598 0.4194 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7644(4) 0.1091(2) 0.2812(2) 0.0512(11) Uani 1 1 d . . . . .
H23 H 0.7909 0.1079 0.2375 0.061 Uiso 1 1 calc R . . . .
C26 C 0.9652(4) 0.1478(2) 0.3394(2) 0.0460(11) Uani 1 1 d . . . . .
C109 C 0.9316(4) 0.9320(3) 0.3835(3) 0.0540(12) Uani 1 1 d . . . . .
C94 C 0.3870(5) 0.7441(3) 0.4970(3) 0.0632(14) Uani 1 1 d . . . . .
C2 C 0.9576(4) 0.1575(3) 0.2178(3) 0.0560(13) Uani 1 1 d . . . . .
C114 C 0.2492(4) 0.9111(3) 0.2429(2) 0.0519(12) Uani 1 1 d . . . . .
H114 H 0.1888 0.9316 0.2304 0.062 Uiso 1 1 calc R . . . .
N2 N 0.9170(14) 0.1043(12) 0.1444(16) 0.032(6) Uani 0.35(8) 1 d . U P D 1
F36 F 0.744(2) 0.6337(15) 0.3895(16) 0.067(6) Uani 0.3333 1 d . U P B 1
C7 C 1.0768(4) 0.4404(3) 0.2121(2) 0.0537(12) Uani 1 1 d . . . . .
C118 C 0.1290(4) 0.8048(3) 0.2407(3) 0.0558(12) Uani 1 1 d . . . . .
C82 C 0.8738(4) 0.4937(2) 0.4301(2) 0.0531(12) Uani 1 1 d . . . . .
H82 H 0.8535 0.4707 0.4620 0.064 Uiso 1 1 calc R . . . .
C62 C 0.7311(4) 0.3264(3) 0.0668(2) 0.0547(13) Uani 1 1 d . . . . .
C13 C 1.1791(4) 0.4797(3) 0.3832(3) 0.0611(13) Uani 1 1 d . . . . .
H13 H 1.1138 0.4968 0.3761 0.073 Uiso 1 1 calc R . . . .
C79 C 0.9367(4) 0.5625(2) 0.3388(3) 0.0528(12) Uani 1 1 d . . . . .
C87 C 0.5083(4) 0.6744(2) 0.4378(2) 0.0551(12) Uani 1 1 d . . . . .
H87 H 0.5044 0.6448 0.4670 0.066 Uiso 1 1 calc R . . . .
C85 C 0.7687(4) 0.3874(2) 0.3324(2) 0.0519(12) Uani 1 1 d . . . . .
H85 H 0.7643 0.3651 0.2806 0.062 Uiso 1 1 calc R . . . .
C29 C 0.9254(5) 0.1846(3) 0.4728(3) 0.0612(13) Uani 1 1 d . . . . .
H29 H 0.9118 0.1985 0.5190 0.073 Uiso 1 1 calc R . . . .
C12 C 1.1839(4) 0.4105(3) 0.3453(3) 0.0560(13) Uani 1 1 d . . . . .
C98 C 0.6249(4) 0.7145(3) 0.0994(2) 0.0555(12) Uani 1 1 d . . . . .
H98 H 0.6474 0.6928 0.0575 0.067 Uiso 1 1 calc R . . . .
C110 C 0.6759(4) 1.0422(3) 0.5163(3) 0.0556(12) Uani 1 1 d . . . . .
C67 C 0.7824(4) 0.3167(3) 0.0106(2) 0.0595(14) Uani 1 1 d . . . . .
F39 F 0.609(2) 0.5609(14) 0.3156(14) 0.055(6) Uani 0.3333 1 d . U P B 1
C27 C 1.0517(4) 0.1689(3) 0.3988(3) 0.0567(13) Uani 1 1 d . . . . .
C97 C 0.6559(4) 0.7864(3) 0.1348(2) 0.0571(13) Uani 1 1 d . . . . .
C80 C 0.9636(4) 0.5943(3) 0.4121(3) 0.0586(13) Uani 1 1 d . . . . .
H80 H 1.0044 0.6408 0.4314 0.070 Uiso 1 1 calc R . . . .
C81 C 0.9331(4) 0.5605(3) 0.4573(3) 0.0602(14) Uani 1 1 d . . . . .
H81 H 0.9530 0.5833 0.5073 0.072 Uiso 1 1 calc R . . . .
C101 C 0.5221(5) 0.5985(3) 0.0891(3) 0.0607(14) Uani 1 1 d . . . . .
C28 C 1.0285(5) 0.1874(3) 0.4654(3) 0.0649(14) Uani 1 1 d . . . . .
H28 H 1.0854 0.2023 0.5068 0.078 Uiso 1 1 calc R . . . .
C117 C 0.3683(4) 1.0198(3) 0.2465(3) 0.0663(15) Uani 1 1 d . . . . .
C63 C 0.6353(5) 0.2844(3) 0.0622(3) 0.0655(15) Uani 1 1 d . . . . .
F28 F 0.6048(15) 0.5678(11) 0.0587(14) 0.082(6) Uani 0.3333 1 d . U P C 1
B1 B 0.5354(4) 0.8167(3) 0.3039(2) 0.0413(11) Uani 1 1 d . . . . .
C14 C 1.2688(5) 0.5240(3) 0.4311(3) 0.0739(16) Uani 1 1 d . . . . .
H14 H 1.2654 0.5713 0.4563 0.089 Uiso 1 1 calc R . . . .
C66 C 0.7341(5) 0.2607(3) -0.0513(3) 0.0715(16) Uani 1 1 d . . . . .
H66 H 0.7676 0.2514 -0.0901 0.086 Uiso 1 1 calc R . . . .
C84 C 0.8128(5) 0.3382(3) 0.3725(3) 0.0723(16) Uani 1 1 d . . . . .
H84A H 0.8840 0.3321 0.3652 0.109 Uiso 1 1 calc GR . . . .
H84B H 0.7653 0.2920 0.3544 0.109 Uiso 1 1 calc GR . . . .
H84C H 0.8171 0.3589 0.4234 0.109 Uiso 1 1 calc GR . . . .
C74 C 0.7415(17) 0.4884(10) 0.2027(10) 0.052(4) Uani 0.68(3) 1 d . . P E 1
H74A H 0.6778 0.4732 0.2184 0.063 Uiso 0.68(3) 1 calc R . P E 1
H74B H 0.7546 0.5406 0.2153 0.063 Uiso 0.68(3) 1 calc R . P E 1
C76 C 0.9703(4) 0.6051(3) 0.2925(3) 0.0628(14) Uani 1 1 d . . . . .
H76 H 0.9554 0.5730 0.2424 0.075 Uiso 1 1 calc R . . . .
C32 C 1.1659(4) 0.1677(3) 0.3915(3) 0.0752(17) Uani 1 1 d . . . . .
H32 H 1.1680 0.1660 0.3417 0.090 Uiso 1 1 calc R . . . .
C70 C 0.8820(5) 0.3649(3) 0.0139(3) 0.0707(15) Uani 1 1 d . . . . .
H70 H 0.9069 0.3992 0.0631 0.085 Uiso 1 1 calc R . . . .
C9 C 1.2544(4) 0.4835(4) 0.1946(3) 0.0777(18) Uani 1 1 d . . . . .
C17 C 1.2795(4) 0.3855(3) 0.3568(3) 0.0686(15) Uani 1 1 d . . . . .
H17 H 1.2837 0.3383 0.3319 0.082 Uiso 1 1 calc R . . . .
C83 C 0.6564(4) 0.3963(3) 0.3414(3) 0.0668(14) Uani 1 1 d . . . . .
H83A H 0.6598 0.4227 0.3911 0.100 Uiso 1 1 calc GR . . . .
H83B H 0.6119 0.3496 0.3287 0.100 Uiso 1 1 calc GR . . . .
H83C H 0.6254 0.4222 0.3102 0.100 Uiso 1 1 calc GR . . . .
C16 C 1.3682(5) 0.4303(4) 0.4051(3) 0.0799(18) Uani 1 1 d . . . . .
H16 H 1.4335 0.4134 0.4126 0.096 Uiso 1 1 calc R . . . .
C75 C 0.9071(5) 0.6665(3) 0.2936(3) 0.0788(17) Uani 1 1 d . . . . .
H75A H 0.8305 0.6475 0.2796 0.118 Uiso 1 1 calc GR . . . .
H75B H 0.9257 0.6903 0.2601 0.118 Uiso 1 1 calc GR . . . .
H75C H 0.9251 0.7005 0.3417 0.118 Uiso 1 1 calc GR . . . .
C64 C 0.5904(5) 0.2303(3) -0.0021(3) 0.0779(17) Uani 1 1 d . . . . .
H64 H 0.5247 0.2010 -0.0073 0.094 Uiso 1 1 calc R . . . .
C24 C 0.6732(4) 0.1492(3) 0.2809(4) 0.097(2) Uani 1 1 d . . . . .
H24A H 0.6453 0.1510 0.3230 0.146 Uiso 1 1 calc GR . . . .
H24B H 0.6166 0.1254 0.2378 0.146 Uiso 1 1 calc GR . . . .
H24C H 0.6982 0.1975 0.2815 0.146 Uiso 1 1 calc GR . . . .
C15 C 1.3638(5) 0.4983(4) 0.4420(3) 0.0817(18) Uani 1 1 d . . . . .
H15 H 1.4256 0.5280 0.4751 0.098 Uiso 1 1 calc R . . . .
C60 C 0.5759(5) 0.2976(4) 0.1216(3) 0.0865(19) Uani 1 1 d . . . . .
H60 H 0.6221 0.3362 0.1635 0.104 Uiso 1 1 calc R . . . .
C20 C 1.0078(17) 0.0563(11) 0.2384(12) 0.075(6) Uani 0.75(3) 1 d . . P D 1
H20A H 0.9796 0.0227 0.2611 0.090 Uiso 0.75(3) 1 calc R . P D 1
H20B H 1.0853 0.0572 0.2436 0.090 Uiso 0.75(3) 1 calc R . P D 1
C71 C 0.7275(15) 0.4553(8) 0.1258(6) 0.056(3) Uani 0.68(3) 1 d . . P E 1
H71A H 0.7714 0.4837 0.1050 0.067 Uiso 0.68(3) 1 calc R . P E 1
H71B H 0.6519 0.4458 0.0996 0.067 Uiso 0.68(3) 1 calc R . P E 1
C10 C 1.2254(5) 0.4465(4) 0.1147(3) 0.0859(19) Uani 1 1 d . . . . .
H10A H 1.2270 0.3959 0.1054 0.129 Uiso 1 1 calc GR . . . .
H10B H 1.2767 0.4668 0.0929 0.129 Uiso 1 1 calc GR . . . .
H10C H 1.1537 0.4528 0.0944 0.129 Uiso 1 1 calc GR . . . .
C93 C 0.6344(7) 0.6059(4) 0.3820(4) 0.0754(18) Uani 1 1 d . . . . .
C65 C 0.6398(5) 0.2189(3) -0.0574(3) 0.0799(18) Uani 1 1 d . . . . .
H65 H 0.6083 0.1817 -0.1004 0.096 Uiso 1 1 calc R . . . .
C102 C 0.7241(6) 0.8310(4) 0.1065(3) 0.088(2) Uani 1 1 d . . . . .
C46 C 0.9185(10) 0.1154(5) 0.0803(5) 0.047(2) Uani 0.612(8) 1 d . . P D 1
C22 C 0.7218(5) 0.0327(3) 0.2757(3) 0.090(2) Uani 1 1 d . . . . .
H22A H 0.7798 0.0053 0.2740 0.135 Uiso 1 1 calc GR . . . .
H22B H 0.6651 0.0114 0.2323 0.135 Uiso 1 1 calc GR . . . .
H22C H 0.6935 0.0324 0.3173 0.135 Uiso 1 1 calc GR . . . .
F18 F 0.6710(6) 0.8890(4) 0.0942(5) 0.118(3) Uani 0.667(11) 1 d . U P A 1
C69 C 0.9710(5) 0.3233(4) -0.0024(3) 0.092(2) Uani 1 1 d . . . . .
H69A H 0.9869 0.2976 0.0320 0.138 Uiso 1 1 calc GR . . . .
H69B H 1.0350 0.3562 0.0010 0.138 Uiso 1 1 calc GR . . . .
H69C H 0.9479 0.2896 -0.0507 0.138 Uiso 1 1 calc GR . . . .
C48 C 0.8226(9) 0.0864(5) 0.0289(5) 0.052(3) Uani 0.612(8) 1 d . . P D 1
C77 C 1.0906(5) 0.6351(3) 0.3179(4) 0.092(2) Uani 1 1 d . . . . .
H77A H 1.1050 0.6719 0.3642 0.138 Uiso 1 1 calc GR . . . .
H77B H 1.1135 0.6554 0.2831 0.138 Uiso 1 1 calc GR . . . .
H77C H 1.1298 0.5969 0.3225 0.138 Uiso 1 1 calc GR . . . .
C40 C 1.1171(8) 0.1695(5) 0.1197(6) 0.051(2) Uani 0.612(8) 1 d . . P D 1
H40 H 1.1065 0.1658 0.1665 0.061 Uiso 0.612(8) 1 calc R . P D 1
C31 C 1.2421(5) 0.2328(4) 0.4421(4) 0.108(3) Uani 1 1 d . U . . .
H31A H 1.2154 0.2753 0.4367 0.162 Uiso 1 1 calc GR . . . .
H31B H 1.3124 0.2329 0.4312 0.162 Uiso 1 1 calc GR . . . .
H31C H 1.2480 0.2323 0.4912 0.162 Uiso 1 1 calc GR . . . .
C51 C 1.0026(11) 0.1482(6) -0.0039(6) 0.064(3) Uani 0.612(8) 1 d . . P D 1
H51 H 1.0629 0.1695 -0.0155 0.076 Uiso 0.612(8) 1 calc R . P D 1
C8 C 1.2496(5) 0.5611(4) 0.2120(4) 0.093(2) Uani 1 1 d . . . . .
H8A H 1.1774 0.5671 0.1921 0.139 Uiso 1 1 calc GR . . . .
H8B H 1.3005 0.5836 0.1914 0.139 Uiso 1 1 calc GR . . . .
H8C H 1.2677 0.5831 0.2638 0.139 Uiso 1 1 calc GR . . . .
C33 C 1.2026(5) 0.1002(4) 0.4044(4) 0.098(2) Uani 1 1 d . U . . .
H33A H 1.2037 0.1018 0.4536 0.147 Uiso 1 1 calc GR . . . .
H33B H 1.2742 0.0981 0.3962 0.147 Uiso 1 1 calc GR . . . .
H33C H 1.1529 0.0581 0.3716 0.147 Uiso 1 1 calc GR . . . .
C47 C 1.0092(8) 0.1433(5) 0.0650(5) 0.051(2) Uani 0.612(8) 1 d . . P D 1
C11 C 1.3627(5) 0.4712(4) 0.2290(4) 0.104(2) Uani 1 1 d . U . . .
H11A H 1.3775 0.4932 0.2807 0.155 Uiso 1 1 calc GR . . . .
H11B H 1.4179 0.4922 0.2104 0.155 Uiso 1 1 calc GR . . . .
H11C H 1.3623 0.4202 0.2181 0.155 Uiso 1 1 calc GR . . . .
C18 C 0.9461(17) 0.0353(6) 0.1555(6) 0.068(4) Uani 0.75(3) 1 d . . P D 1
H18A H 0.9927 0.0158 0.1242 0.082 Uiso 0.75(3) 1 calc R . P D 1
H18B H 0.8810 -0.0004 0.1448 0.082 Uiso 0.75(3) 1 calc R . P D 1
C50 C 0.9086(10) 0.1218(6) -0.0541(5) 0.070(3) Uani 0.612(8) 1 d . . P D 1
H50 H 0.9051 0.1246 -0.1007 0.084 Uiso 0.612(8) 1 calc R . P D 1
C45 C 1.1620(9) 0.2456(6) 0.1299(6) 0.065(3) Uani 0.612(8) 1 d . . P D 1
H45A H 1.1790 0.2494 0.0857 0.097 Uiso 0.612(8) 1 calc GR . P D 1
H45B H 1.2269 0.2613 0.1684 0.097 Uiso 0.612(8) 1 calc GR . P D 1
H45C H 1.1093 0.2754 0.1423 0.097 Uiso 0.612(8) 1 calc GR . P D 1
C68 C 0.8591(6) 0.4066(4) -0.0388(4) 0.112(3) Uani 1 1 d . . . . .
H68A H 0.8288 0.3736 -0.0868 0.168 Uiso 1 1 calc GR . . . .
H68B H 0.9256 0.4354 -0.0383 0.168 Uiso 1 1 calc GR . . . .
H68C H 0.8083 0.4375 -0.0250 0.168 Uiso 1 1 calc GR . . . .
C59 C 0.4703(5) 0.3237(5) 0.0992(4) 0.125(3) Uani 1 1 d . U . . .
H59A H 0.4848 0.3635 0.0811 0.188 Uiso 1 1 calc GR . . . .
H59B H 0.4394 0.3390 0.1405 0.188 Uiso 1 1 calc GR . . . .
H59C H 0.4200 0.2850 0.0618 0.188 Uiso 1 1 calc GR . . . .
C61 C 0.5527(6) 0.2337(5) 0.1457(4) 0.120(3) Uani 1 1 d . . . . .
H61A H 0.5033 0.1960 0.1067 0.180 Uiso 1 1 calc GR . . . .
H61B H 0.5204 0.2467 0.1867 0.180 Uiso 1 1 calc GR . . . .
H61C H 0.6192 0.2171 0.1594 0.180 Uiso 1 1 calc GR . . . .
C54 C 0.7225(9) 0.0513(7) 0.0444(6) 0.071(3) Uani 0.612(8) 1 d . . P D 1
H54 H 0.7486 0.0200 0.0724 0.085 Uiso 0.612(8) 1 calc R . P D 1
C49 C 0.8191(10) 0.0914(5) -0.0397(5) 0.069(3) Uani 0.612(8) 1 d . . P D 1
H49 H 0.7551 0.0737 -0.0758 0.082 Uiso 0.612(8) 1 calc R . P D 1
C41 C 1.1963(9) 0.1214(6) 0.0959(6) 0.075(3) Uani 0.612(8) 1 d . . P D 1
H41A H 1.1647 0.0720 0.0868 0.113 Uiso 0.612(8) 1 calc GR . P D 1
H41B H 1.2621 0.1342 0.1336 0.113 Uiso 0.612(8) 1 calc GR . P D 1
H41C H 1.2126 0.1276 0.0523 0.113 Uiso 0.612(8) 1 calc GR . P D 1
C52 C 0.6687(11) 0.0943(7) 0.0857(8) 0.115(5) Uani 0.612(8) 1 d . U P D 1
H52A H 0.7194 0.1270 0.1281 0.172 Uiso 0.612(8) 1 calc GR . P D 1
H52B H 0.6171 0.0653 0.1004 0.172 Uiso 0.612(8) 1 calc GR . P D 1
H52C H 0.6310 0.1213 0.0583 0.172 Uiso 0.612(8) 1 calc GR . P D 1
F21 F 0.7407(10) 0.8026(6) 0.0455(5) 0.137(6) Uani 0.667(11) 1 d . U P A 1
C56 C 0.6431(11) 0.0005(7) -0.0243(8) 0.142(6) Uani 0.612(8) 1 d . U P D 1
H56A H 0.5945 0.0273 -0.0449 0.213 Uiso 0.612(8) 1 calc GR . P D 1
H56B H 0.6020 -0.0366 -0.0123 0.213 Uiso 0.612(8) 1 calc GR . P D 1
H56C H 0.6829 -0.0211 -0.0589 0.213 Uiso 0.612(8) 1 calc GR . P D 1
C44 C 1.2018(19) 0.2819(11) 0.1585(13) 0.095(7) Uani 0.388(8) 1 d . U P D 2
H44A H 1.2626 0.3022 0.1996 0.143 Uiso 0.388(8) 1 calc GR . P D 2
H44B H 1.1424 0.3069 0.1664 0.143 Uiso 0.388(8) 1 calc GR . P D 2
H44C H 1.2222 0.2866 0.1156 0.143 Uiso 0.388(8) 1 calc GR . P D 2
C42 C 1.2616(15) 0.1635(11) 0.1436(11) 0.093(6) Uani 0.388(8) 1 d . U P D 2
H42A H 1.2876 0.1665 0.1018 0.140 Uiso 0.388(8) 1 calc GR . P D 2
H42B H 1.2383 0.1137 0.1387 0.140 Uiso 0.388(8) 1 calc GR . P D 2
H42C H 1.3191 0.1849 0.1866 0.140 Uiso 0.388(8) 1 calc GR . P D 2
C43 C 1.1672(16) 0.2032(13) 0.1492(11) 0.081(5) Uani 0.388(8) 1 d . U P D 2
H43 H 1.1462 0.2010 0.1938 0.097 Uiso 0.388(8) 1 calc R . P D 2
C36 C 0.8906(13) 0.1080(8) -0.0255(7) 0.089(8) Uani 0.388(8) 1 d . U P D 2
H36 H 0.8301 0.0872 -0.0641 0.107 Uiso 0.388(8) 1 calc R . P D 2
C35 C 0.8889(12) 0.1022(7) 0.0414(8) 0.057(5) Uani 0.388(8) 1 d G U P D 2
C58 C 0.9774(13) 0.1326(7) 0.0979(6) 0.064(5) Uani 0.388(8) 1 d G U P D 2
C39 C 1.0675(12) 0.1687(7) 0.0875(6) 0.058(5) Uani 0.388(8) 1 d G U P D 2
C38 C 1.0692(12) 0.1745(8) 0.0205(8) 0.100(7) Uani 0.388(8) 1 d G U P D 2
H38 H 1.1307 0.1992 0.0134 0.121 Uiso 0.388(8) 1 calc R . P D 2
C37 C 0.9807(14) 0.1441(9) -0.0360(6) 0.085(8) Uani 0.388(8) 1 d G U P D 2
H37 H 0.9818 0.1481 -0.0817 0.102 Uiso 0.388(8) 1 calc R . P D 2
C53 C 0.672(2) 0.0899(13) 0.0199(13) 0.142(9) Uani 0.388(8) 1 d . U P D 2
H53A H 0.6793 0.1400 0.0468 0.213 Uiso 0.388(8) 1 calc GR . P D 2
H53B H 0.6131 0.0623 0.0295 0.213 Uiso 0.388(8) 1 calc GR . P D 2
H53C H 0.6582 0.0842 -0.0312 0.213 Uiso 0.388(8) 1 calc GR . P D 2
C55 C 0.764(2) -0.0194(10) 0.0098(11) 0.146(9) Uani 0.388(8) 1 d . U P D 2
H55A H 0.7482 -0.0304 -0.0421 0.218 Uiso 0.388(8) 1 calc GR . P D 2
H55B H 0.7030 -0.0401 0.0236 0.218 Uiso 0.388(8) 1 calc GR . P D 2
H55C H 0.8269 -0.0390 0.0254 0.218 Uiso 0.388(8) 1 calc GR . P D 2
C57 C 0.787(2) 0.0609(11) 0.0447(11) 0.070(6) Uani 0.388(8) 1 d . U P D 2
H57 H 0.7941 0.0675 0.0966 0.084 Uiso 0.388(8) 1 calc R . P D 2
F17 F 0.772(2) 0.8864(13) 0.1468(12) 0.114(9) Uani 0.333(11) 1 d . U P A 2
F19 F 0.6928(12) 0.8235(12) 0.0452(10) 0.088(7) Uani 0.333(11) 1 d . U P A 2
F22 F 0.8241(11) 0.7916(9) 0.1008(11) 0.122(7) Uani 0.333(11) 1 d . U P A 2
F27 F 0.5674(15) 0.5735(9) 0.0384(9) 0.057(4) Uani 0.3333 1 d . U P C 2
F30 F 0.5413(19) 0.5579(15) 0.1374(16) 0.054(5) Uani 0.3333 1 d . U P C 2
F24 F 0.420(2) 0.5807(12) 0.0621(11) 0.052(5) Uani 0.3333 1 d . U P C 2
F26 F 0.5194(18) 0.5801(8) 0.0182(8) 0.076(5) Uani 0.3333 1 d . U P C 3
F29 F 0.5796(18) 0.5623(11) 0.1184(14) 0.103(8) Uani 0.3333 1 d . U P C 3
F23 F 0.415(2) 0.5753(12) 0.0881(11) 0.080(7) Uani 0.3333 1 d . U P C 3
C72 C 0.694(3) 0.4376(17) 0.1325(17) 0.055(7) Uani 0.32(3) 1 d . U P E 2
H72A H 0.6257 0.4174 0.1406 0.066 Uiso 0.32(3) 1 calc R . P E 2
H72B H 0.6784 0.4516 0.0887 0.066 Uiso 0.32(3) 1 calc R . P E 2
C73 C 0.762(3) 0.5068(16) 0.204(2) 0.039(7) Uani 0.32(3) 1 d . U P E 2
H73A H 0.8013 0.5442 0.1902 0.046 Uiso 0.32(3) 1 calc R . P E 2
H73B H 0.7165 0.5275 0.2355 0.046 Uiso 0.32(3) 1 calc R . P E 2
C21 C 0.977(3) 0.045(2) 0.236(2) 0.030(8) Uani 0.25(3) 1 d . . P D 2
H21A H 1.0276 0.0239 0.2639 0.035 Uiso 0.25(3) 1 calc R . P D 2
H21B H 0.9038 0.0178 0.2237 0.035 Uiso 0.25(3) 1 calc R . P D 2
C19 C 1.011(3) 0.0554(15) 0.1742(15) 0.055(8) Uani 0.25(3) 1 d . . P D 2
H19A H 0.9891 0.0117 0.1329 0.066 Uiso 0.25(3) 1 calc R . P D 2
H19B H 1.0895 0.0696 0.1852 0.066 Uiso 0.25(3) 1 calc R . P D 2
F38 F 0.6585(17) 0.5800(11) 0.3255(13) 0.071(6) Uani 0.3333 1 d . . P B 2
F34 F 0.594(2) 0.5513(13) 0.4064(12) 0.079(8) Uani 0.3333 1 d . . P B 2
F35 F 0.751(3) 0.6456(16) 0.4230(14) 0.127(10) Uani 0.3333 1 d . U P B 2
F40 F 0.578(2) 0.5464(15) 0.3192(16) 0.097(10) Uani 0.3333 1 d . U P B 3
F32 F 0.649(5) 0.582(3) 0.438(2) 0.134(19) Uani 0.3333 1 d . . P B 3
F37 F 0.717(2) 0.6134(14) 0.375(2) 0.118(15) Uani 0.3333 1 d . . P B 3
N3 N 0.958(5) 0.1123(14) 0.1593(13) 0.082(9) Uani 0.65(8) 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C3 1.719(4) . ?
P2 C1 1.735(4) . ?
P1 C1 1.785(5) . ?
P1 C6 1.725(5) . ?
F4 C118 1.315(5) . ?
F15 C109 1.331(5) . ?
F5 C118 1.348(6) . ?
O2 C7 1.227(5) . ?
F13 C109 1.345(6) . ?
F14 C109 1.316(5) . ?
F6 C118 1.343(5) . ?
F3 C94 1.325(6) . ?
F10 C110 1.305(6) . ?
F12 C110 1.332(5) . ?
F7 C117 1.332(6) . ?
N5 C4 1.346(5) . ?
N5 C78 1.449(5) . ?
N5 C74 1.475(18) . ?
N5 C73 1.52(3) . ?
O1 C7 1.337(5) . ?
O1 C9 1.480(6) . ?
F9 C117 1.322(6) . ?
F11 C110 1.318(6) . ?
F1 C94 1.331(6) . ?
F2 C94 1.315(6) . ?
F8 C117 1.326(6) . ?
N1 C26 1.443(5) . ?
N1 C2 1.358(5) . ?
N1 C20 1.459(19) . ?
N1 C21 1.58(4) . ?
N4 C4 1.343(5) . ?
N4 C62 1.437(6) . ?
N4 C71 1.512(14) . ?
N4 C72 1.46(3) . ?
F16 C102 1.307(12) . ?
F33 C93 1.23(4) . ?
C3 C4 1.470(5) . ?
C3 C5 1.455(6) . ?
C91 H91 0.9500 . ?
C91 C90 1.404(6) . ?
C91 C92 1.381(6) . ?
C90 C89 1.401(6) . ?
C90 B1 1.644(6) . ?
C105 C104 1.382(6) . ?
C105 C106 1.383(6) . ?
C105 C110 1.489(6) . ?
C103 C104 1.402(5) . ?
C103 C108 1.399(6) . ?
C103 B1 1.644(6) . ?
C100 H100 0.9500 . ?
C100 C95 1.407(6) . ?
C100 C99 1.385(6) . ?
C104 H104 0.9500 . ?
C107 C108 1.393(6) . ?
C107 C106 1.382(6) . ?
C107 C109 1.483(6) . ?
F31 C101 1.30(3) . ?
C108 H108 0.9500 . ?
C88 C89 1.392(6) . ?
C88 C94 1.484(6) . ?
C88 C87 1.374(6) . ?
C86 C78 1.404(6) . ?
C86 C82 1.393(6) . ?
C86 C85 1.519(6) . ?
C95 C96 1.399(6) . ?
C95 B1 1.640(6) . ?
C111 C116 1.410(6) . ?
C111 C112 1.386(6) . ?
C111 B1 1.633(6) . ?
C89 H89 0.9500 . ?
C1 C2 1.444(6) . ?
C113 C112 1.395(6) . ?
C113 C114 1.383(6) . ?
C113 C118 1.482(7) . ?
C116 H116 0.9500 . ?
C116 C115 1.391(6) . ?
C99 C98 1.382(6) . ?
C99 C101 1.488(7) . ?
C112 H112 0.9500 . ?
C25 C30 1.382(6) . ?
C25 C23 1.524(6) . ?
C25 C26 1.411(6) . ?
C5 C6 1.412(6) . ?
C5 C7 1.490(6) . ?
F25 C101 1.28(3) . ?
C106 H106 0.9500 . ?
C96 H96 0.9500 . ?
C96 C97 1.381(6) . ?
C78 C79 1.410(6) . ?
C6 C12 1.493(7) . ?
C115 C114 1.378(6) . ?
C115 C117 1.494(7) . ?
C92 C87 1.379(6) . ?
C92 C93 1.481(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.378(7) . ?
C23 H23 1.0000 . ?
C23 C24 1.505(7) . ?
C23 C22 1.534(7) . ?
C26 C27 1.400(6) . ?
C2 N2 1.51(3) . ?
C2 N3 1.266(18) . ?
C114 H114 0.9500 . ?
N2 C46 1.37(3) . ?
N2 C18 1.54(3) . ?
F36 C93 1.43(3) . ?
C82 H82 0.9500 . ?
C82 C81 1.368(7) . ?
C62 C67 1.401(7) . ?
C62 C63 1.393(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.395(7) . ?
C13 C14 1.387(7) . ?
C79 C80 1.388(6) . ?
C79 C76 1.522(7) . ?
C87 H87 0.9500 . ?
C85 H85 1.0000 . ?
C85 C84 1.534(6) . ?
C85 C83 1.529(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.375(7) . ?
C12 C17 1.393(7) . ?
C98 H98 0.9500 . ?
C98 C97 1.386(6) . ?
C67 C66 1.398(7) . ?
C67 C70 1.505(8) . ?
F39 C93 1.34(3) . ?
C27 C28 1.388(7) . ?
C27 C32 1.522(7) . ?
C97 C102 1.488(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.369(7) . ?
C81 H81 0.9500 . ?
C101 F28 1.45(2) . ?
C101 F27 1.286(19) . ?
C101 F30 1.44(3) . ?
C101 F24 1.30(3) . ?
C101 F26 1.364(16) . ?
C101 F29 1.27(2) . ?
C101 F23 1.42(2) . ?
C28 H28 0.9500 . ?
C63 C64 1.401(7) . ?
C63 C60 1.526(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(8) . ?
C66 H66 0.9500 . ?
C66 C65 1.368(8) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C71 1.47(2) . ?
C76 H76 1.0000 . ?
C76 C75 1.549(7) . ?
C76 C77 1.541(8) . ?
C32 H32 1.0000 . ?
C32 C31 1.511(9) . ?
C32 C33 1.556(7) . ?
C70 H70 1.0000 . ?
C70 C69 1.531(7) . ?
C70 C68 1.533(7) . ?
C9 C10 1.519(8) . ?
C9 C8 1.504(9) . ?
C9 C11 1.523(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(8) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.368(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C65 1.368(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15 0.9500 . ?
C60 H60 1.0000 . ?
C60 C59 1.553(8) . ?
C60 C61 1.512(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C18 1.62(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C93 F38 1.23(2) . ?
C93 F34 1.41(3) . ?
C93 F35 1.57(3) . ?
C93 F40 1.47(3) . ?
C93 F32 1.34(4) . ?
C93 F37 1.11(3) . ?
C65 H65 0.9500 . ?
C102 F18 1.472(10) . ?
C102 F21 1.271(10) . ?
C102 F17 1.19(2) . ?
C102 F19 1.184(17) . ?
C102 F22 1.600(15) . ?
C46 C48 1.400(14) . ?
C46 C47 1.375(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C48 C54 1.538(15) . ?
C48 C49 1.405(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C47 1.539(14) . ?
C40 C45 1.510(14) . ?
C40 C41 1.539(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C47 1.405(14) . ?
C51 C50 1.367(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C50 H50 0.9500 . ?
C50 C49 1.371(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C52 1.370(15) . ?
C54 C56 1.558(16) . ?
C49 H49 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.54(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.54(2) . ?
C43 H43 1.0000 . ?
C43 C39 1.55(2) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C58 1.3900 . ?
C35 C57 1.51(3) . ?
C58 C39 1.3900 . ?
C58 N3 1.465(17) . ?
C39 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C57 1.69(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C57 1.53(3) . ?
C57 H57 1.0000 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.70(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C19 1.45(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 N3 1.47(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 P2 C1 105.1(2) . . ?
C6 P1 C1 103.6(2) . . ?
C4 N5 C78 131.0(3) . . ?
C4 N5 C74 107.7(7) . . ?
C4 N5 C73 115.3(13) . . ?
C78 N5 C74 117.5(7) . . ?
C78 N5 C73 113.3(13) . . ?
C7 O1 C9 124.9(4) . . ?
C26 N1 C20 120.6(9) . . ?
C26 N1 C21 114.1(17) . . ?
C2 N1 C26 126.1(4) . . ?
C2 N1 C20 110.6(9) . . ?
C2 N1 C21 110.8(16) . . ?
C4 N4 C62 132.5(4) . . ?
C4 N4 C71 109.4(6) . . ?
C4 N4 C72 113.4(12) . . ?
C62 N4 C71 117.9(5) . . ?
C62 N4 C72 112.0(12) . . ?
C4 C3 P2 117.2(3) . . ?
C5 C3 P2 126.0(3) . . ?
C5 C3 C4 116.8(4) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 H91 118.9 . . ?
C92 C91 C90 122.2(4) . . ?
C91 C90 B1 121.1(4) . . ?
C89 C90 C91 115.6(4) . . ?
C89 C90 B1 122.7(4) . . ?
C104 C105 C106 120.9(4) . . ?
C104 C105 C110 118.9(4) . . ?
C106 C105 C110 120.2(4) . . ?
C104 C103 B1 121.1(4) . . ?
C108 C103 C104 115.6(4) . . ?
C108 C103 B1 123.3(4) . . ?
C95 C100 H100 118.9 . . ?
C99 C100 H100 118.9 . . ?
C99 C100 C95 122.3(4) . . ?
C105 C104 C103 122.4(4) . . ?
C105 C104 H104 118.8 . . ?
C103 C104 H104 118.8 . . ?
C108 C107 C109 118.4(4) . . ?
C106 C107 C108 120.8(4) . . ?
C106 C107 C109 120.8(4) . . ?
C103 C108 H108 119.0 . . ?
C107 C108 C103 122.0(4) . . ?
C107 C108 H108 119.0 . . ?
C89 C88 C94 119.0(4) . . ?
C87 C88 C89 120.9(4) . . ?
C87 C88 C94 120.1(4) . . ?
C78 C86 C85 124.7(4) . . ?
C82 C86 C78 117.6(4) . . ?
C82 C86 C85 117.6(4) . . ?
N5 C4 C3 124.6(4) . . ?
N4 C4 N5 109.3(4) . . ?
N4 C4 C3 126.1(4) . . ?
C100 C95 B1 123.6(4) . . ?
C96 C95 C100 115.1(4) . . ?
C96 C95 B1 121.3(4) . . ?
C116 C111 B1 120.9(4) . . ?
C112 C111 C116 115.2(4) . . ?
C112 C111 B1 123.7(4) . . ?
C90 C89 H89 119.1 . . ?
C88 C89 C90 121.9(4) . . ?
C88 C89 H89 119.1 . . ?
P2 C1 P1 125.1(3) . . ?
C2 C1 P2 122.3(4) . . ?
C2 C1 P1 112.5(3) . . ?
C112 C113 C118 119.8(4) . . ?
C114 C113 C112 120.2(4) . . ?
C114 C113 C118 119.9(4) . . ?
C111 C116 H116 118.8 . . ?
C115 C116 C111 122.5(4) . . ?
C115 C116 H116 118.8 . . ?
C100 C99 C101 119.4(5) . . ?
C98 C99 C100 121.0(4) . . ?
C98 C99 C101 119.6(4) . . ?
C111 C112 C113 123.0(4) . . ?
C111 C112 H112 118.5 . . ?
C113 C112 H112 118.5 . . ?
C30 C25 C23 120.3(4) . . ?
C30 C25 C26 116.9(4) . . ?
C26 C25 C23 122.7(4) . . ?
C3 C5 C7 116.5(4) . . ?
C6 C5 C3 121.0(4) . . ?
C6 C5 C7 121.6(4) . . ?
C105 C106 H106 120.9 . . ?
C107 C106 C105 118.2(4) . . ?
C107 C106 H106 120.9 . . ?
C95 C96 H96 118.7 . . ?
C97 C96 C95 122.6(4) . . ?
C97 C96 H96 118.7 . . ?
C86 C78 N5 119.9(4) . . ?
C86 C78 C79 121.1(4) . . ?
C79 C78 N5 118.3(4) . . ?
C5 C6 P1 128.0(4) . . ?
C5 C6 C12 120.6(4) . . ?
C12 C6 P1 111.4(3) . . ?
C116 C115 C117 118.7(4) . . ?
C114 C115 C116 120.3(4) . . ?
C114 C115 C117 120.9(4) . . ?
C91 C92 C93 118.7(5) . . ?
C87 C92 C91 120.8(4) . . ?
C87 C92 C93 120.5(4) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.6(5) . . ?
C29 C30 H30 119.2 . . ?
C25 C23 H23 107.7 . . ?
C25 C23 C22 110.2(4) . . ?
C24 C23 C25 114.8(4) . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C22 108.5(5) . . ?
C22 C23 H23 107.7 . . ?
C25 C26 N1 118.4(4) . . ?
C27 C26 N1 118.9(4) . . ?
C27 C26 C25 122.6(4) . . ?
F15 C109 F13 104.1(4) . . ?
F15 C109 C107 112.8(4) . . ?
F13 C109 C107 113.2(4) . . ?
F14 C109 F15 106.6(4) . . ?
F14 C109 F13 105.7(4) . . ?
F14 C109 C107 113.6(4) . . ?
F3 C94 F1 103.5(4) . . ?
F3 C94 C88 113.4(5) . . ?
F1 C94 C88 113.4(4) . . ?
F2 C94 F3 104.7(4) . . ?
F2 C94 F1 107.5(5) . . ?
F2 C94 C88 113.5(4) . . ?
N1 C2 C1 123.6(4) . . ?
N1 C2 N2 112.9(11) . . ?
C1 C2 N2 123.3(11) . . ?
N3 C2 N1 106.4(9) . . ?
N3 C2 C1 127.7(8) . . ?
C113 C114 H114 120.6 . . ?
C115 C114 C113 118.8(4) . . ?
C115 C114 H114 120.6 . . ?
C2 N2 C18 103.0(18) . . ?
C46 N2 C2 127.3(18) . . ?
C46 N2 C18 118.9(18) . . ?
O2 C7 O1 123.7(4) . . ?
O2 C7 C5 123.8(4) . . ?
O1 C7 C5 112.2(4) . . ?
F4 C118 F5 105.3(4) . . ?
F4 C118 F6 106.2(4) . . ?
F4 C118 C113 113.7(4) . . ?
F5 C118 C113 112.2(4) . . ?
F6 C118 F5 105.5(4) . . ?
F6 C118 C113 113.3(4) . . ?
C86 C82 H82 119.0 . . ?
C81 C82 C86 121.9(5) . . ?
C81 C82 H82 119.0 . . ?
C67 C62 N4 119.7(5) . . ?
C63 C62 N4 116.7(4) . . ?
C63 C62 C67 123.0(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.7(5) . . ?
C78 C79 C76 124.0(4) . . ?
C80 C79 C78 117.9(4) . . ?
C80 C79 C76 118.1(4) . . ?
C88 C87 C92 118.6(4) . . ?
C88 C87 H87 120.7 . . ?
C92 C87 H87 120.7 . . ?
C86 C85 H85 108.1 . . ?
C86 C85 C84 110.9(4) . . ?
C86 C85 C83 111.0(4) . . ?
C84 C85 H85 108.1 . . ?
C83 C85 H85 108.1 . . ?
C83 C85 C84 110.4(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C28 C29 H29 120.0 . . ?
C13 C12 C6 119.3(4) . . ?
C17 C12 C6 121.3(5) . . ?
C17 C12 C13 119.4(5) . . ?
C99 C98 H98 121.1 . . ?
C99 C98 C97 117.9(4) . . ?
C97 C98 H98 121.1 . . ?
F10 C110 F12 103.4(4) . . ?
F10 C110 F11 107.8(4) . . ?
F10 C110 C105 113.9(4) . . ?
F12 C110 C105 112.5(4) . . ?
F11 C110 F12 104.4(4) . . ?
F11 C110 C105 113.9(4) . . ?
C62 C67 C70 122.9(5) . . ?
C66 C67 C62 116.6(5) . . ?
C66 C67 C70 120.4(5) . . ?
C26 C27 C32 122.0(5) . . ?
C28 C27 C26 117.0(5) . . ?
C28 C27 C32 120.9(5) . . ?
C96 C97 C98 121.0(4) . . ?
C96 C97 C102 119.2(5) . . ?
C98 C97 C102 119.8(5) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 C79 121.7(5) . . ?
C81 C80 H80 119.1 . . ?
C82 C81 C80 119.8(5) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
F31 C101 C99 117.2(12) . . ?
F31 C101 F28 101.5(14) . . ?
F25 C101 F31 105.8(15) . . ?
F25 C101 C99 113.1(13) . . ?
F25 C101 F28 108.7(15) . . ?
F28 C101 C99 109.8(10) . . ?
F27 C101 C99 113.6(10) . . ?
F27 C101 F30 106.8(14) . . ?
F27 C101 F24 106.7(11) . . ?
F30 C101 C99 110.9(11) . . ?
F24 C101 C99 114.8(12) . . ?
F24 C101 F30 103.4(13) . . ?
F26 C101 C99 113.3(8) . . ?
F26 C101 F23 101.6(12) . . ?
F29 C101 C99 110.1(10) . . ?
F29 C101 F26 110.0(14) . . ?
F29 C101 F23 108.0(15) . . ?
F23 C101 C99 113.5(11) . . ?
C29 C28 C27 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
F7 C117 C115 113.0(4) . . ?
F9 C117 F7 104.7(5) . . ?
F9 C117 F8 107.2(4) . . ?
F9 C117 C115 112.2(5) . . ?
F8 C117 F7 105.8(5) . . ?
F8 C117 C115 113.2(5) . . ?
C62 C63 C64 117.2(5) . . ?
C62 C63 C60 123.1(5) . . ?
C64 C63 C60 119.6(6) . . ?
C103 B1 C90 104.3(3) . . ?
C95 B1 C90 112.5(3) . . ?
C95 B1 C103 110.6(4) . . ?
C111 B1 C90 113.0(4) . . ?
C111 B1 C103 110.6(3) . . ?
C111 B1 C95 105.9(3) . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C67 C66 H66 119.2 . . ?
C65 C66 C67 121.6(5) . . ?
C65 C66 H66 119.2 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N5 C74 H74A 110.9 . . ?
N5 C74 H74B 110.9 . . ?
H74A C74 H74B 108.9 . . ?
C71 C74 N5 104.4(12) . . ?
C71 C74 H74A 110.9 . . ?
C71 C74 H74B 110.9 . . ?
C79 C76 H76 108.5 . . ?
C79 C76 C75 111.4(4) . . ?
C79 C76 C77 110.3(4) . . ?
C75 C76 H76 108.5 . . ?
C77 C76 H76 108.5 . . ?
C77 C76 C75 109.7(4) . . ?
C27 C32 H32 108.3 . . ?
C27 C32 C33 109.9(4) . . ?
C31 C32 C27 112.3(6) . . ?
C31 C32 H32 108.3 . . ?
C31 C32 C33 109.7(5) . . ?
C33 C32 H32 108.3 . . ?
C67 C70 H70 108.5 . . ?
C67 C70 C69 111.4(5) . . ?
C67 C70 C68 110.4(5) . . ?
C69 C70 H70 108.5 . . ?
C69 C70 C68 109.4(5) . . ?
C68 C70 H70 108.5 . . ?
O1 C9 C10 109.0(5) . . ?
O1 C9 C8 111.6(5) . . ?
O1 C9 C11 101.5(4) . . ?
C10 C9 C11 111.1(6) . . ?
C8 C9 C10 111.6(5) . . ?
C8 C9 C11 111.6(6) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.2(6) . . ?
C16 C17 H17 120.4 . . ?
C85 C83 H83A 109.5 . . ?
C85 C83 H83B 109.5 . . ?
C85 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 H16 119.2 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(6) . . ?
C65 C64 H64 119.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(6) . . ?
C16 C15 H15 120.1 . . ?
C63 C60 H60 107.6 . . ?
C63 C60 C59 111.0(5) . . ?
C59 C60 H60 107.6 . . ?
C61 C60 C63 113.4(6) . . ?
C61 C60 H60 107.6 . . ?
C61 C60 C59 109.5(6) . . ?
N1 C20 H20A 111.1 . . ?
N1 C20 H20B 111.1 . . ?
N1 C20 C18 103.2(12) . . ?
H20A C20 H20B 109.1 . . ?
C18 C20 H20A 111.1 . . ?
C18 C20 H20B 111.1 . . ?
N4 C71 H71A 112.2 . . ?
N4 C71 H71B 112.2 . . ?
C74 C71 N4 97.9(11) . . ?
C74 C71 H71A 112.2 . . ?
C74 C71 H71B 112.2 . . ?
H71A C71 H71B 109.8 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F33 C93 C92 115.2(19) . . ?
F33 C93 F36 105.0(19) . . ?
F33 C93 F39 112(2) . . ?
C92 C93 F35 103.3(11) . . ?
F36 C93 C92 109.9(11) . . ?
F39 C93 C92 111.9(13) . . ?
F39 C93 F36 101.2(16) . . ?
F38 C93 C92 119.9(11) . . ?
F38 C93 F34 109.4(14) . . ?
F38 C93 F35 94.7(15) . . ?
F34 C93 C92 113.2(11) . . ?
F34 C93 F35 115.0(19) . . ?
F40 C93 C92 108.9(13) . . ?
F32 C93 C92 113.4(18) . . ?
F32 C93 F40 108(3) . . ?
F37 C93 C92 121.9(16) . . ?
F37 C93 F40 104(2) . . ?
F37 C93 F32 100(3) . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
F16 C102 C97 115.4(8) . . ?
F16 C102 F18 100.4(7) . . ?
C97 C102 F22 102.8(7) . . ?
F18 C102 C97 109.7(6) . . ?
F21 C102 F16 110.2(10) . . ?
F21 C102 C97 117.6(7) . . ?
F21 C102 F18 101.2(9) . . ?
F17 C102 C97 117.3(13) . . ?
F17 C102 F22 97.0(15) . . ?
F19 C102 C97 114.2(10) . . ?
F19 C102 F17 120.9(17) . . ?
F19 C102 F22 97.9(11) . . ?
N2 C46 C48 113.3(11) . . ?
N2 C46 C47 123.3(11) . . ?
C47 C46 C48 122.8(8) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C46 C48 C54 123.3(9) . . ?
C46 C48 C49 117.2(10) . . ?
C49 C48 C54 119.4(9) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C47 C40 H40 108.3 . . ?
C47 C40 C41 109.3(8) . . ?
C45 C40 H40 108.3 . . ?
C45 C40 C47 112.4(8) . . ?
C45 C40 C41 110.1(8) . . ?
C41 C40 H40 108.3 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C47 C51 H51 120.4 . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C47 119.2(10) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C46 C47 C40 123.0(8) . . ?
C46 C47 C51 118.3(9) . . ?
C51 C47 C40 118.7(9) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C18 C20 105.8(14) . . ?
N2 C18 H18A 110.6 . . ?
N2 C18 H18B 110.6 . . ?
C20 C18 H18A 110.6 . . ?
C20 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C51 C50 H50 118.8 . . ?
C51 C50 C49 122.5(10) . . ?
C49 C50 H50 118.8 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C70 C68 H68A 109.5 . . ?
C70 C68 H68B 109.5 . . ?
C70 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C54 H54 105.1 . . ?
C48 C54 C56 112.7(10) . . ?
C52 C54 C48 117.6(11) . . ?
C52 C54 H54 105.1 . . ?
C52 C54 C56 110.0(11) . . ?
C56 C54 H54 105.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C54 C52 H52A 109.5 . . ?
C54 C52 H52B 109.5 . . ?
C54 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C44 C43 C42 110.8(17) . . ?
C44 C43 H43 106.6 . . ?
C44 C43 C39 112.0(18) . . ?
C42 C43 H43 106.6 . . ?
C42 C43 C39 113.7(16) . . ?
C39 C43 H43 106.6 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C35 C57 114.3(13) . . ?
C58 C35 C36 120.0 . . ?
C58 C35 C57 125.7(13) . . ?
C35 C58 C39 120.0 . . ?
C35 C58 N3 108(3) . . ?
C39 C58 N3 132(3) . . ?
C58 C39 C43 121.3(12) . . ?
C38 C39 C43 118.7(12) . . ?
C38 C39 C58 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C57 C53 H53A 109.5 . . ?
C57 C53 H53B 109.5 . . ?
C57 C53 H53C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C55 H55A 109.5 . . ?
C57 C55 H55B 109.5 . . ?
C57 C55 H55C 109.5 . . ?
C35 C57 C53 117.3(17) . . ?
C35 C57 C55 118.3(19) . . ?
C35 C57 H57 104.3 . . ?
C53 C57 H57 104.3 . . ?
C55 C57 C53 106.5(19) . . ?
C55 C57 H57 104.3 . . ?
N4 C72 H72A 111.5 . . ?
N4 C72 H72B 111.5 . . ?
N4 C72 C73 102(2) . . ?
H72A C72 H72B 109.3 . . ?
C73 C72 H72A 111.5 . . ?
C73 C72 H72B 111.5 . . ?
N5 C73 C72 95.0(19) . . ?
N5 C73 H73A 112.7 . . ?
N5 C73 H73B 112.7 . . ?
C72 C73 H73A 112.7 . . ?
C72 C73 H73B 112.7 . . ?
H73A C73 H73B 110.2 . . ?
N1 C21 H21A 113.6 . . ?
N1 C21 H21B 113.6 . . ?
H21A C21 H21B 110.8 . . ?
C19 C21 N1 90(3) . . ?
C19 C21 H21A 113.6 . . ?
C19 C21 H21B 113.6 . . ?
C21 C19 H19A 110.8 . . ?
C21 C19 H19B 110.8 . . ?
C21 C19 N3 105(2) . . ?
H19A C19 H19B 108.8 . . ?
N3 C19 H19A 110.8 . . ?
N3 C19 H19B 110.8 . . ?
C2 N3 C58 122.5(19) . . ?
C2 N3 C19 109(2) . . ?
C58 N3 C19 116(2) . . ?

_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_6_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2314776'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2023-10-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H92 N7 O2 P2, C32 H12 B F24'
_chemical_formula_sum            'C102 H104 B F24 N7 O2 P2'
_chemical_formula_weight         1988.67
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHO
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4929(2)
_cell_length_b                   18.7651(3)
_cell_length_c                   22.0705(2)
_cell_angle_alpha                106.6200(10)
_cell_angle_beta                 95.6430(10)
_cell_angle_gamma                92.8630(10)
_cell_volume                     4917.25(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    52348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.9430
_cell_measurement_theta_min      2.1037
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            160084
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.779
_diffrn_reflns_theta_min         2.104
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  29.00   0.50    2.00    --  -44.84  46.00-172.00  158
  2  ω   -118.00 -26.00   0.50    2.00    --  -44.84 -46.00  38.00  184
  3  ω     27.00 118.00   0.50    2.00    --   44.84  46.00-172.00  182
  4  ω    -28.00  54.00   0.50    2.00    --   44.84 -46.00  38.00  164
  5  ω   -173.00 -81.00   0.50    7.00    -- -100.00 -46.00  38.00  184
  6  ω     87.00 178.00   0.50    7.00    --  105.85  46.00-172.00  182
  7  ω    -20.00  21.00   0.50    2.00    --   16.00 100.00-137.21   82
  8  ω    -11.00  22.00   0.50    2.00    --   24.00  99.00  52.28   66
  9  ω     -2.00  28.00   0.50    2.00    --   32.00  96.00 177.75   60
 10  ω     11.00  40.00   0.50    2.00    --   44.00  92.00 152.62   58
 11  ω     13.00  42.00   0.50    2.00    --   44.00  89.00  71.87   58
 12  ω     13.00  42.00   0.50    2.00    --   44.00  88.00-123.38   58
 13  ω   -123.00 -24.00   0.50    2.00    --  -44.84 -19.00  90.00  198
 14  ω   -120.00 -26.00   0.50    2.00    --  -44.84 -38.00  90.00  188
 15  ω     18.00  94.00   0.50    2.00    --   44.84-125.00-120.00  152
 16  ω    -27.00  71.00   0.50    2.00    --   44.84 -77.00 -90.00  196
 17  ω     27.00 120.00   0.50    2.00    --   44.84  38.00-180.00  186
 18  ω     16.00  41.00   0.50    2.00    --   48.00  90.00 -14.37   50
 19  ω     16.00  41.00   0.50    2.00    --   48.00  90.00 -46.01   50
 20  ω     16.00  41.00   0.50    2.00    --   48.00  90.00-120.26   50
 21  ω     31.00  56.00   0.50    2.00    --   56.00  75.00   1.80   50
 22  ω     61.00  86.00   0.50    2.00    --   56.00  75.00   1.80   50
 23  ω     32.00  58.00   0.50    2.00    --   56.00  77.00 -52.64   52
 24  ω     31.00  57.00   0.50    2.00    --   56.00  75.00 123.31   52
 25  ω     32.00  73.00   0.50    2.00    --   56.00  76.00  77.19   82
 26  ω     32.00  62.00   0.50    2.00    --   56.00  77.00  40.85   60
 27  ω     76.00 102.00   0.50    2.00    --   60.00  74.00 142.18   52
 28  ω     99.00 132.00   0.50    2.00    --   60.00  75.00 170.84   66
 29  ω     35.00  61.00   0.50    2.00    --   60.00  75.00 170.84   52
 30  ω     35.00  60.00   0.50    2.00    --   60.00  74.00 142.18   50
 31  ω    -66.00 -38.00   0.50    2.00    --  -64.00 -77.00 -12.04   56
 32  ω   -110.00 -77.00   0.50    2.00    --  -64.00 -77.00 -12.04   66
 33  ω    -66.00 -38.00   0.50    2.00    --  -64.00 -76.00 -72.64   56
 34  ω   -137.00-108.00   0.50    2.00    --  -64.00 -76.00 -72.64   58
 35  ω    -83.00 -38.00   0.50    2.00    --  -64.00 -76.00-173.85   90
 36  ω    108.00 133.00   0.50    2.00    --   64.00  74.00-171.65   50
 37  ω     39.00  65.00   0.50    2.00    --   64.00  74.00-171.65   52
 38  ω    -72.00 -46.00   0.50    2.00    --  -68.00 -72.00-139.22   52
 39  ω    -69.00 -43.00   0.50    2.00    --  -68.00 -74.00-117.83   52
 40  ω    -71.00 -45.00   0.50    2.00    --  -68.00 -73.00-153.22   52
 41  ω    -69.00 -43.00   0.50    2.00    --  -68.00 -75.00 -93.18   52
 42  ω    -69.00 -43.00   0.50    2.00    --  -68.00 -74.00  95.20   52
 43  ω    -80.00 -46.00   0.50    2.00    --  -72.00 -77.00 167.02   68
 44  ω    -74.00 -46.00   0.50    2.00    --  -72.00 -77.00-173.38   56
 45  ω    -71.00 -46.00   0.50    2.00    --  -72.00 -77.00 -55.05   50
 46  ω    -71.00 -46.00   0.50    2.00    --  -72.00 -76.00  77.60   50
 47  ω    -72.00 -46.00   0.50    2.00    --  -72.00 -77.00  46.57   52
 48  ω   -143.00-117.00   0.50    2.00    --  -72.00 -76.00  77.60   52
 49  ω    -77.00 -51.00   0.50    7.00    --  -76.00 -74.00  18.61   52
 50  ω    -77.00 -51.00   0.50    7.00    --  -76.00 -76.00 -86.73   52
 51  ω    -75.00 -50.00   0.50    7.00    --  -76.00 -76.00 130.67   50
 52  ω    -77.00 -51.00   0.50    7.00    --  -76.00 -75.00-149.82   52
 53  ω    -83.00 -51.00   0.50    7.00    --  -76.00 -75.00 -24.74   64
 54  ω   -115.00 -51.00   0.50    7.00    --  -76.00 -74.00   0.90  128
 55  ω    -84.00 -58.00   0.50    7.00    --  -80.00 -73.00  34.93   52
 56  ω    -79.00 -54.00   0.50    7.00    --  -80.00 -76.00 107.76   50
 57  ω    -96.00 -55.00   0.50    7.00    --  -80.00 -75.00 -41.18   82
 58  ω   -156.00-131.00   0.50    7.00    --  -84.00 -73.00-170.30   50
 59  ω    -86.00 -60.00   0.50    7.00    --  -84.00 -73.00-100.05   52
 60  ω    -87.00 -61.00   0.50    7.00    --  -84.00 -74.00 -62.78   52
 61  ω   -152.00-126.00   0.50    7.00    --  -84.00 -73.00-100.05   52
 62  ω    -85.00 -59.00   0.50    7.00    --  -84.00 -75.00  57.44   52
 63  ω    -90.00 -60.00   0.50    7.00    --  -84.00 -73.00-170.30   60
 64  ω    -85.00 -59.00   0.50    7.00    --  -84.00 -75.00 151.85   52
 65  ω    -84.00 -58.00   0.50    7.00    --  -84.00 -76.00  83.38   52
 66  ω   -151.00-118.00   0.50    7.00    --  -84.00 -76.00  83.38   66
 67  ω    -86.00 -60.00   0.50    7.00    --  -84.00 -73.00 163.32   52
 68  ω    -88.00 -63.00   0.50    7.00    --  -88.00 -75.00-104.85   50
 69  ω    -89.00 -64.00   0.50    7.00    --  -88.00 -72.00 125.22   50
 70  ω   -150.00-109.00   0.50    7.00    --  -88.00 -72.00 125.22   82
 71  ω   -133.00-108.00   0.50    7.00    --  -88.00 -75.00-104.85   50
 72  ω    -89.00 -64.00   0.50    7.00    --  -88.00 -73.00-142.69   50
 73  ω    -91.00 -65.00   0.50    7.00    --  -88.00 -75.00   8.83   52
 74  ω    -91.00 -65.00   0.50    7.00    --  -88.00 -75.00  31.54   52
 75  ω    -89.00 -63.00   0.50    7.00    --  -88.00 -75.00  16.98   52
 76  ω    -90.00 -62.00   0.50    7.00    --  -88.00 -76.00 -44.20   56
 77  ω    -90.00 -64.00   0.50    7.00    --  -88.00 -74.00  79.06   52
 78  ω    -93.00 -67.00   0.50    7.00    --  -92.00 -74.00-116.61   52
 79  ω   -134.00-108.00   0.50    7.00    --  -92.00 -74.00-116.61   52
 80  ω    -95.00 -69.00   0.50    7.00    --  -92.00 -72.00  56.01   52
 81  ω   -119.00 -66.00   0.50    7.00    --  -92.00 -76.00 113.14  106
 82  ω    -99.00 -66.00   0.50    7.00    --  -92.00 -77.00   1.07   66
 83  ω   -161.00 -72.00   0.50    7.00    --  -96.00 -75.00 -65.71  178
 84  ω   -163.00 -70.00   0.50    7.00    --  -96.00 -77.00-159.64  186
 85  ω    -99.00 -74.00   0.50    7.00    --  -96.00 -68.00  75.99   50
 86  ω   -168.00-113.00   0.50    7.00    --  -96.00 -68.00  75.99  110
 87  ω   -168.00 -70.00   0.50    7.00    --  -96.00 -77.00 -19.14  196
 88  ω   -105.00 -70.00   0.50    7.00    --  -96.00 -77.00 -58.36   70
 89  ω   -150.00-116.00   0.50    7.00    --  -96.00 -77.00 -58.36   68
 90  ω   -169.00-119.00   0.50    7.00    -- -100.00 -76.00  49.78  100
 91  ω   -116.00 -77.00   0.50    7.00    -- -100.00 -76.00   4.32   78
 92  ω   -162.00 -74.00   0.50    7.00    -- -100.00 -77.00 -68.50  176
 93  ω   -105.00 -78.00   0.50    7.00    -- -100.00 -72.00 -44.15   54
 94  ω    -58.00 -30.00   0.50    7.00    -- -100.00  61.00 -90.00   56
 95  ω   -112.00 -77.00   0.50    7.00    -- -100.00 -71.00  28.83   70
 96  ω   -173.00-126.00   0.50    7.00    -- -100.00 -71.00  28.83   94
 97  ω   -169.00 -78.00   0.50    7.00    -- -100.00 -70.00 137.35  182
 98  ω   -163.00 -74.00   0.50    7.00    -- -100.00 -77.00-180.00  178
 99  ω   -104.00 -78.00   0.50    7.00    -- -100.00 -75.00  64.06   52
100  ω   -173.00 -76.00   0.50    7.00    -- -100.00 -74.00 159.88  194
101  ω   -173.00-113.00   0.50    7.00    -- -100.00 -75.00  64.06  120
102  ω   -172.00 -75.00   0.50    7.00    -- -100.00 -75.00  14.85  194
103  ω   -172.00 -77.00   0.50    7.00    -- -100.00 -76.00 -24.85  190
104  ω   -148.00 -78.00   0.50    7.00    -- -100.00 -67.00-144.50  140
105  ω   -158.00 -75.00   0.50    7.00    -- -100.00 -77.00 111.61  166
106  ω   -172.00 -77.00   0.50    7.00    -- -100.00 -75.00-145.63  190
107  ω   -170.00 -75.00   0.50    7.00    -- -100.00 -77.00 -90.00  190
108  ω    -90.00 -29.00   0.50    7.00    -- -100.00  77.00  90.00  122
109  ω   -115.00 -74.00   0.50    7.00    -- -100.00 -76.00  49.78   82
110  ω     65.00 112.00   0.50    7.00    --  105.85-125.00  30.00   94
111  ω     34.00  73.00   0.50    7.00    --  105.85 -61.00  30.00   78
112  ω     34.00  64.00   0.50    7.00    --  105.85 -61.00 -30.00   60
113  ω     40.00  92.00   0.50    7.00    --  105.85 -94.00-150.00  104
114  ω     49.00 112.00   0.50    7.00    --  105.85-125.00-180.00  126
115  ω     37.00 112.00   0.50    7.00    --  105.85-125.00 150.00  150
116  ω     43.00 112.00   0.50    7.00    --  105.85-125.00   0.00  138
117  ω     47.00 111.00   0.50    7.00    --  105.85-125.00 -30.00  128
118  ω     36.00 111.00   0.50    7.00    --  105.85-125.00 -90.00  150
119  ω     67.00  99.00   0.50    7.00    --  105.85-125.00 120.00   64
120  ω     37.00 110.00   0.50    7.00    --  105.85-125.00  60.00  146
121  ω     76.00  88.50   0.50    7.00    --  105.85 -77.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0858584000
_diffrn_orient_matrix_UB_12      -0.0564414000
_diffrn_orient_matrix_UB_13      -0.0163354000
_diffrn_orient_matrix_UB_21      -0.0512965000
_diffrn_orient_matrix_UB_22      -0.0465865000
_diffrn_orient_matrix_UB_23      0.0385066000
_diffrn_orient_matrix_UB_31      -0.0738626000
_diffrn_orient_matrix_UB_32      -0.0451004000
_diffrn_orient_matrix_UB_33      -0.0602606000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13650
_reflns_number_total             19570
_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       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1527
_refine_ls_number_reflns         19570
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0953
_refine_ls_restrained_S_all      1.129
_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)+(0.1606P)²+5.7282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.2913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C90-C87 = C81-C77
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C47) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C03U)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C037) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(F27) \\sim Ueq, Uanis(F35) \\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F10) \\sim Ueq,
Uanis(F9) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F36) \\sim Ueq, Uanis(F8) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C111) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C105)
\\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C102) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C81) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F4) \\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(C110) \\sim Ueq,
Uanis(F25) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F23) \\sim Ueq, Uanis(F34) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F33)
\\sim Ueq, Uanis(F31) \\sim Ueq, Uanis(F22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: H57(0.5) H57A(0.5) C39(0.5) H39(0.5) C38(0.5) H38(0.5) C37(0.5)
 C36(0.5) C41(0.5) C40(0.5) H40(0.5) C42(0.5) H42(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) H43C(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5) C45(0.5) H45(0.5)
 C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5)
 C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5)
 C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C037(0.5) H03A(0.5) H03B(0.5) H03C(0.5)
 C106(0.5) H10M(0.5) H10N(0.5) H10O(0.5) C107(0.5) H10J(0.5) H10K(0.5)
 H10L(0.5) C115(0.5) H115(0.5) C116(0.5) H116(0.5) C108(0.5) H108(0.5)
 C103(0.5) H103(0.5) C118(0.5) C121(0.5) C113(0.5) C119(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5) F9(0.5) F10(0.5)
 F11(0.5) F12(0.5) F22(0.5) F23(0.5) F24(0.5) C65(0.5) C83(0.5) C88(0.5)
 H88(0.5) C87(0.5) C86(0.5) H86(0.5) C85(0.5) C84(0.5) H84(0.5) C89(0.5)
 C90(0.5) F25(0.5) F26(0.5) F27(0.5) F28(0.5) F29(0.5) F30(0.5) F31(0.5)
 F32(0.5) F33(0.5) F34(0.5) F35(0.5) F36(0.5) C104(0.5) C105(0.5) C110(0.5)
 C111(0.5) C109(0.5) H109(0.5) C120(0.5) C117(0.5) H117(0.5) C112(0.5)
 C114(0.5) H114(0.5)
5.a Ternary CH refined with riding coordinates:
 C26(H26), C29(H29), C54(H54), C57(H57), C57(H57A), C97(H97), C100(H100),
 C42(H42), C45(H45), C03K(H03K), C115(H115)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C22(H22), C23(H23),
 C24(H24), C50(H50), C51(H51), C53(H53), C93(H93), C94(H94), C95(H95), C39(H39),
  C38(H38), C40(H40), C116(H116), C108(H108), C103(H103), C60(H60), C62(H62),
 C64(H64), C67(H67), C69(H69), C71(H71), C76(H76), C78(H78), C80(H80), C88(H88),
  C86(H86), C84(H84), C109(H109), C117(H117), C114(H114)
5.d Fitted hexagon refined as free rotating group:
 C39(C38,C37,C36,C41,C40), C116(C108,C103,C118,C121,C113), C83(C88,C87,C86,C85,
 C84), C111(C109,C120,C117,C112,C114)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C101(H10D,H10E,H10F), C102(H10G,H10H,H10I), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C55(H55A,H55B,H55C), C56(H56A,
 H56B,H56C), C03U(H03D,H03E,H03F), C33(H33A,H33B,H33C), C037(H03A,H03B,H03C),
 C106(H10M,H10N,H10O), C107(H10J,H10K,H10L), C119(H11D,H11E,H11F)
;
_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 0.81123(8) -0.01279(6) 0.30694(4) 0.0413(3) Uani 1 1 d . . . . .
P2 P 0.84178(8) 0.10506(5) 0.23455(4) 0.0397(2) Uani 1 1 d . . . . .
O1 O 0.7677(2) 0.26993(15) 0.41375(13) 0.0443(6) Uani 1 1 d . . . . .
O2 O 0.64687(19) 0.17918(14) 0.41926(12) 0.0414(6) Uani 1 1 d . . . . .
N1 N 0.9535(3) -0.0016(2) 0.32640(17) 0.0502(8) Uani 1 1 d . . . . .
N2 N 0.9913(3) -0.0468(2) 0.35061(19) 0.0581(9) Uani 1 1 d . . . . .
N3 N 1.0352(4) -0.0856(3) 0.3743(3) 0.0900(16) Uani 1 1 d . . . . .
N4 N 0.7475(3) -0.11456(18) 0.17556(14) 0.0421(7) Uani 1 1 d . . . . .
N5 N 0.6742(3) -0.03200(19) 0.13419(14) 0.0465(8) Uani 1 1 d . . . . .
N6 N 0.9870(2) 0.25318(17) 0.38733(14) 0.0377(7) Uani 1 1 d . . . . .
N7 N 0.9213(3) 0.28301(18) 0.30223(14) 0.0409(7) Uani 1 1 d . . . . .
C1 C 0.7934(3) 0.0169(2) 0.23648(16) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.7422(3) -0.0402(2) 0.18325(16) 0.0383(8) Uani 1 1 d . . . . .
C3 C 0.8516(3) 0.1594(2) 0.31267(16) 0.0346(7) Uani 1 1 d . . . . .
C4 C 0.9183(3) 0.2308(2) 0.33294(16) 0.0348(7) Uani 1 1 d . . . . .
C5 C 0.7934(3) 0.1409(2) 0.36230(15) 0.0336(7) Uani 1 1 d . . . . .
C6 C 0.7771(3) 0.0700(2) 0.36551(16) 0.0348(7) Uani 1 1 d . . . . .
C7 C 0.7381(3) 0.2046(2) 0.40248(17) 0.0374(8) Uani 1 1 d . . . . .
C8 C 0.5278(3) 0.2798(3) 0.4218(3) 0.0594(11) Uani 1 1 d . . . . .
H8A H 0.5855 0.3149 0.4178 0.089 Uiso 1 1 calc R U . . .
H8B H 0.4725 0.3075 0.4449 0.089 Uiso 1 1 calc R U . . .
H8C H 0.4953 0.2499 0.3793 0.089 Uiso 1 1 calc R U . . .
C9 C 0.5737(3) 0.2292(2) 0.4577(2) 0.0479(9) Uani 1 1 d . . . . .
C10 C 0.4873(3) 0.1729(3) 0.4641(2) 0.0575(11) Uani 1 1 d . . . . .
H10A H 0.4489 0.1470 0.4220 0.086 Uiso 1 1 calc R U . . .
H10B H 0.4361 0.1988 0.4920 0.086 Uiso 1 1 calc R U . . .
H10C H 0.5210 0.1365 0.4824 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6330(4) 0.2723(3) 0.5222(2) 0.0629(12) Uani 1 1 d . . . . .
H11A H 0.6662 0.2374 0.5426 0.094 Uiso 1 1 calc R U . . .
H11B H 0.5818 0.2999 0.5492 0.094 Uiso 1 1 calc R U . . .
H11C H 0.6892 0.3075 0.5167 0.094 Uiso 1 1 calc R U . . .
C12 C 0.7315(3) 0.0486(2) 0.41793(17) 0.0375(8) Uani 1 1 d . . . . .
C13 C 0.6457(3) -0.0055(2) 0.40593(19) 0.0433(8) Uani 1 1 d . . . . .
H13 H 0.6127 -0.0272 0.3635 0.052 Uiso 1 1 calc R U . . .
C14 C 0.6074(3) -0.0281(3) 0.4550(2) 0.0520(10) Uani 1 1 d . . . . .
H14 H 0.5490 -0.0654 0.4460 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6543(3) 0.0036(3) 0.5167(2) 0.0539(11) Uani 1 1 d . . . . .
H15 H 0.6268 -0.0106 0.5505 0.065 Uiso 1 1 calc R U . . .
C16 C 0.7406(3) 0.0555(3) 0.52905(19) 0.0525(10) Uani 1 1 d . . . . .
H16 H 0.7739 0.0763 0.5715 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7802(3) 0.0782(2) 0.48012(17) 0.0434(9) Uani 1 1 d . . . . .
H17 H 0.8406 0.1140 0.4893 0.052 Uiso 1 1 calc R U . . .
C18 C 1.1342(4) 0.3139(3) 0.1947(2) 0.0654(13) Uani 1 1 d . . . . .
H18A H 1.1259 0.3169 0.1509 0.098 Uiso 1 1 calc R U . . .
H18B H 1.2090 0.3049 0.2065 0.098 Uiso 1 1 calc R U . . .
H18C H 1.1165 0.3609 0.2237 0.098 Uiso 1 1 calc R U . . .
C19 C 1.0816(5) 0.1756(3) 0.1534(2) 0.0725(14) Uani 1 1 d . . . . .
H19A H 1.0348 0.1346 0.1583 0.109 Uiso 1 1 calc R U . . .
H19B H 1.1573 0.1667 0.1625 0.109 Uiso 1 1 calc R U . . .
H19C H 1.0683 0.1783 0.1096 0.109 Uiso 1 1 calc R U . . .
C20 C 1.0333(3) 0.2069(2) 0.42413(17) 0.0399(8) Uani 1 1 d . . . . .
C21 C 1.0204(3) 0.2225(3) 0.48910(19) 0.0476(9) Uani 1 1 d . . . . .
C22 C 1.0668(3) 0.1763(3) 0.5221(2) 0.0574(11) Uani 1 1 d . . . . .
H22 H 1.0577 0.1848 0.5658 0.069 Uiso 1 1 calc R U . . .
C23 C 1.1254(4) 0.1188(3) 0.4929(2) 0.0648(13) Uani 1 1 d . . . . .
H23 H 1.1530 0.0865 0.5158 0.078 Uiso 1 1 calc R U . . .
C24 C 1.1441(3) 0.1080(3) 0.4306(2) 0.0563(11) Uani 1 1 d . . . . .
H24 H 1.1874 0.0695 0.4114 0.068 Uiso 1 1 calc R U . . .
C25 C 1.1006(3) 0.1527(2) 0.39513(18) 0.0447(9) Uani 1 1 d . . . . .
C26 C 0.9677(3) 0.2904(3) 0.52642(19) 0.0518(10) Uani 1 1 d . . . . .
H26 H 0.9169 0.3066 0.4959 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9043(4) 0.2756(3) 0.5785(2) 0.0620(12) Uani 1 1 d . . . . .
H27A H 0.8539 0.2312 0.5601 0.093 Uiso 1 1 calc R U . . .
H27B H 0.8641 0.3187 0.5963 0.093 Uiso 1 1 calc R U . . .
H27C H 0.9548 0.2674 0.6124 0.093 Uiso 1 1 calc R U . . .
C28 C 1.0543(4) 0.3548(3) 0.5585(2) 0.0709(14) Uani 1 1 d . . . . .
H28A H 1.1021 0.3410 0.5905 0.106 Uiso 1 1 calc R U . . .
H28B H 1.0194 0.3996 0.5792 0.106 Uiso 1 1 calc R U . . .
H28C H 1.0965 0.3650 0.5263 0.106 Uiso 1 1 calc R U . . .
C29 C 1.1375(3) 0.1467(2) 0.32995(19) 0.0474(9) Uani 1 1 d . . . . .
H29 H 1.0739 0.1526 0.3010 0.057 Uiso 1 1 calc R U . . .
C30 C 1.1831(4) 0.0738(3) 0.2988(2) 0.0632(12) Uani 1 1 d . . . . .
H30A H 1.2486 0.0685 0.3249 0.095 Uiso 1 1 calc R U . . .
H30B H 1.2007 0.0734 0.2564 0.095 Uiso 1 1 calc R U . . .
H30C H 1.1296 0.0323 0.2949 0.095 Uiso 1 1 calc R U . . .
C31 C 1.2229(4) 0.2106(3) 0.3364(2) 0.0602(12) Uani 1 1 d . . . . .
H31A H 1.1922 0.2585 0.3528 0.090 Uiso 1 1 calc R U . . .
H31B H 1.2463 0.2072 0.2946 0.090 Uiso 1 1 calc R U . . .
H31C H 1.2850 0.2071 0.3659 0.090 Uiso 1 1 calc R U . . .
C32 C 1.0225(3) 0.3330(2) 0.40145(19) 0.0475(9) Uani 1 1 d . . . . .
H32A H 1.1003 0.3430 0.4176 0.057 Uiso 1 1 calc R U . . .
H32B H 0.9804 0.3646 0.4330 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6676(4) -0.1591(2) 0.1234(2) 0.0529(10) Uani 1 1 d . . . . .
H34A H 0.6053 -0.1786 0.1401 0.063 Uiso 1 1 calc R U . . .
H34B H 0.7001 -0.2014 0.0954 0.063 Uiso 1 1 calc R U . . .
C35 C 0.6339(4) -0.1046(3) 0.0885(2) 0.0627(12) Uani 1 1 d . . . . .
H35A H 0.6676 -0.1130 0.0485 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5545 -0.1080 0.0784 0.075 Uiso 1 1 calc R U . . .
C48 C 1.0001(3) 0.3462(2) 0.33712(19) 0.0472(9) Uani 1 1 d . . . . .
H48A H 0.9690 0.3946 0.3409 0.057 Uiso 1 1 calc R U . . .
H48B H 1.0666 0.3450 0.3160 0.057 Uiso 1 1 calc R U . . .
C49 C 0.7689(4) 0.3060(2) 0.2320(2) 0.0545(11) Uani 1 1 d . . . . .
C50 C 0.7324(4) 0.3127(3) 0.1725(3) 0.0698(14) Uani 1 1 d . . . . .
H50 H 0.6618 0.3276 0.1654 0.084 Uiso 1 1 calc R U . . .
C51 C 0.7960(5) 0.2985(3) 0.1237(3) 0.0761(17) Uani 1 1 d . . . . .
H51 H 0.7690 0.3039 0.0837 0.091 Uiso 1 1 calc R U . . .
C52 C 0.8735(3) 0.2823(2) 0.23951(18) 0.0456(9) Uani 1 1 d . . . . .
C53 C 0.8989(5) 0.2762(3) 0.1323(2) 0.0651(13) Uani 1 1 d . . . . .
H53 H 0.9417 0.2664 0.0980 0.078 Uiso 1 1 calc R U . . .
C54 C 1.0574(4) 0.2491(2) 0.1996(2) 0.0532(10) Uani 1 1 d . . . . .
H54 H 1.0722 0.2447 0.2437 0.064 Uiso 1 1 calc R U . . .
C57 C 0.6988(4) 0.3264(3) 0.2863(3) 0.0611(12) Uani 1 1 d . . . . .
H57 H 0.7068 0.2877 0.3091 0.073 Uiso 0.5 1 calc R U P A 1
H57A H 0.7270 0.3059 0.3213 0.073 Uiso 0.5 1 calc R U P B 2
C58 C 0.9408(4) 0.2680(2) 0.19076(19) 0.0515(10) Uani 1 1 d . . . . .
C91 C 0.8383(3) -0.1492(2) 0.1973(2) 0.0479(9) Uani 1 1 d . . . . .
C92 C 0.8213(4) -0.1951(2) 0.2363(2) 0.0544(10) Uani 1 1 d . . . . .
C93 C 0.9072(4) -0.2330(3) 0.2517(3) 0.0696(13) Uani 1 1 d . . . . .
H93 H 0.8985 -0.2639 0.2786 0.083 Uiso 1 1 calc R U . . .
C94 C 1.0040(5) -0.2271(3) 0.2292(3) 0.0812(16) Uani 1 1 d . . . . .
H94 H 1.0618 -0.2534 0.2409 0.097 Uiso 1 1 calc R U . . .
C95 C 1.0190(4) -0.1831(3) 0.1894(3) 0.0800(16) Uani 1 1 d . . . . .
H95 H 1.0866 -0.1799 0.1737 0.096 Uiso 1 1 calc R U . . .
C96 C 0.9359(4) -0.1435(3) 0.1722(2) 0.0595(11) Uani 1 1 d . . . . .
C97 C 0.7131(4) -0.2037(2) 0.2610(2) 0.0529(10) Uani 1 1 d . . . . .
H97 H 0.6688 -0.1633 0.2538 0.064 Uiso 1 1 calc R U . . .
C98 C 0.6529(4) -0.2789(3) 0.2230(3) 0.0685(13) Uani 1 1 d . . . . .
H98A H 0.6442 -0.2824 0.1776 0.103 Uiso 1 1 calc R U . . .
H98B H 0.5818 -0.2828 0.2375 0.103 Uiso 1 1 calc R U . . .
H98C H 0.6944 -0.3195 0.2297 0.103 Uiso 1 1 calc R U . . .
C99 C 0.7236(4) -0.1968(3) 0.3322(2) 0.0663(13) Uani 1 1 d . . . . .
H99A H 0.7658 -0.2365 0.3403 0.099 Uiso 1 1 calc R U . . .
H99B H 0.6517 -0.2014 0.3455 0.099 Uiso 1 1 calc R U . . .
H99C H 0.7602 -0.1481 0.3564 0.099 Uiso 1 1 calc R U . . .
C100 C 0.9520(4) -0.1017(3) 0.1243(2) 0.0670(13) Uani 1 1 d . . . . .
H100 H 0.8917 -0.0683 0.1258 0.080 Uiso 1 1 calc R U . . .
C101 C 0.9407(5) -0.1549(4) 0.0564(3) 0.090(2) Uani 1 1 d . . . . .
H10D H 0.9957 -0.1908 0.0533 0.136 Uiso 1 1 calc R U . . .
H10E H 0.9504 -0.1262 0.0263 0.136 Uiso 1 1 calc R U . . .
H10F H 0.8688 -0.1817 0.0463 0.136 Uiso 1 1 calc R U . . .
C102 C 1.0548(5) -0.0524(4) 0.1381(3) 0.0871(17) Uani 1 1 d . U . . .
H10G H 1.0541 -0.0128 0.1782 0.131 Uiso 1 1 calc R U . . .
H10H H 1.0613 -0.0300 0.1034 0.131 Uiso 1 1 calc R U . . .
H10I H 1.1162 -0.0820 0.1417 0.131 Uiso 1 1 calc R U . . .
C39 C 0.5161(6) 0.1636(3) 0.1191(4) 0.056(2) Uani 0.5 1 d G . P C 1
H39 H 0.4812 0.2059 0.1146 0.068 Uiso 0.5 1 calc R U P C 1
C38 C 0.4875(6) 0.1292(4) 0.1639(3) 0.053(2) Uani 0.5 1 d G . P C 1
H38 H 0.4331 0.1480 0.1900 0.064 Uiso 0.5 1 calc R U P C 1
C37 C 0.5385(8) 0.0672(5) 0.1705(4) 0.040(3) Uani 0.5 1 d G . P C 1
C36 C 0.6180(7) 0.0396(4) 0.1324(4) 0.036(3) Uani 0.5 1 d G . P C 1
C41 C 0.6466(6) 0.0740(4) 0.0876(3) 0.040(2) Uani 0.5 1 d G . P C 1
C40 C 0.5956(6) 0.1360(4) 0.0810(3) 0.046(3) Uani 0.5 1 d G . P C 1
H40 H 0.6151 0.1595 0.0503 0.056 Uiso 0.5 1 calc R U P C 1
C42 C 0.4971(8) 0.0275(6) 0.2164(5) 0.046(3) Uani 0.5 1 d . U P C 1
H42 H 0.5461 -0.0124 0.2190 0.055 Uiso 0.5 1 calc R U P C 1
C43 C 0.4994(8) 0.0814(6) 0.2834(5) 0.053(2) Uani 0.5 1 d . U P C 1
H43A H 0.5728 0.1049 0.2985 0.079 Uiso 0.5 1 calc R U P C 1
H43B H 0.4771 0.0539 0.3123 0.079 Uiso 0.5 1 calc R U P C 1
H43C H 0.4498 0.1200 0.2823 0.079 Uiso 0.5 1 calc R U P C 1
C44 C 0.3855(13) -0.0090(9) 0.1926(8) 0.059(4) Uani 0.5 1 d . U P C 1
H44A H 0.3630 -0.0368 0.2212 0.089 Uiso 0.5 1 calc R U P C 1
H44B H 0.3850 -0.0434 0.1497 0.089 Uiso 0.5 1 calc R U P C 1
H44C H 0.3355 0.0292 0.1912 0.089 Uiso 0.5 1 calc R U P C 1
C45 C 0.7248(7) 0.0423(5) 0.0432(4) 0.0437(17) Uani 0.5 1 d . U P C 1
H45 H 0.7591 0.0026 0.0585 0.052 Uiso 0.5 1 calc R U P C 1
C46 C 0.8153(8) 0.1013(6) 0.0442(5) 0.062(2) Uani 0.5 1 d . U P C 1
H46A H 0.7838 0.1432 0.0328 0.093 Uiso 0.5 1 calc R U P C 1
H46B H 0.8647 0.0791 0.0135 0.093 Uiso 0.5 1 calc R U P C 1
H46C H 0.8550 0.1193 0.0870 0.093 Uiso 0.5 1 calc R U P C 1
C47 C 0.6769(8) 0.0063(6) -0.0259(5) 0.061(2) Uani 0.5 1 d . U P C 1
H47A H 0.6354 -0.0407 -0.0294 0.091 Uiso 0.5 1 calc R U P C 1
H47B H 0.7353 -0.0037 -0.0530 0.091 Uiso 0.5 1 calc R U P C 1
H47C H 0.6294 0.0401 -0.0397 0.091 Uiso 0.5 1 calc R U P C 1
C55 C 0.5740(9) 0.3272(9) 0.2674(7) 0.071(3) Uani 0.5 1 d . . P D 1
H55A H 0.5351 0.3245 0.3032 0.106 Uiso 0.5 1 calc R U P D 1
H55B H 0.5493 0.2843 0.2304 0.106 Uiso 0.5 1 calc R U P D 1
H55C H 0.5598 0.3734 0.2568 0.106 Uiso 0.5 1 calc R U P D 1
C56 C 0.7339(8) 0.4014(6) 0.3356(6) 0.058(2) Uani 0.5 1 d . . P D 1
H56A H 0.7385 0.4404 0.3143 0.087 Uiso 0.5 1 calc R U P D 1
H56B H 0.8047 0.3989 0.3580 0.087 Uiso 0.5 1 calc R U P D 1
H56C H 0.6810 0.4130 0.3663 0.087 Uiso 0.5 1 calc R U P D 1
C03K C 0.7760(7) 0.0154(5) 0.0381(4) 0.107(2) Uani 1 1 d . U . C 2
H03K H 0.8024 -0.0218 0.0594 0.128 Uiso 1 1 calc R U . C 2
C03U C 0.8731(8) 0.0737(6) 0.0434(5) 0.127(3) Uani 1 1 d . U . C 2
H03D H 0.8523 0.1075 0.0186 0.191 Uiso 1 1 calc R U . C 2
H03E H 0.9348 0.0475 0.0268 0.191 Uiso 1 1 calc R U . C 2
H03F H 0.8929 0.1024 0.0881 0.191 Uiso 1 1 calc R U . C 2
C33 C 0.5149(11) 0.0995(7) 0.2661(6) 0.074(3) Uani 0.5 1 d . U P C 2
H33A H 0.4669 0.1366 0.2586 0.111 Uiso 0.5 1 calc R U P C 2
H33B H 0.5882 0.1233 0.2807 0.111 Uiso 0.5 1 calc R U P C 2
H33C H 0.4894 0.0790 0.2987 0.111 Uiso 0.5 1 calc R U P C 2
C037 C 0.3988(15) -0.0029(10) 0.1827(8) 0.070(5) Uani 0.5 1 d . U P C 2
H03A H 0.3524 0.0298 0.1664 0.104 Uiso 0.5 1 calc R U P C 2
H03B H 0.3692 -0.0136 0.2190 0.104 Uiso 0.5 1 calc R U P C 2
H03C H 0.4018 -0.0497 0.1490 0.104 Uiso 0.5 1 calc R U P C 2
C106 C 0.7014(15) 0.4089(10) 0.3104(9) 0.105(6) Uani 0.5 1 d . U P D 2
H10M H 0.6575 0.4228 0.3458 0.157 Uiso 0.5 1 calc R U P D 2
H10N H 0.6723 0.4286 0.2761 0.157 Uiso 0.5 1 calc R U P D 2
H10O H 0.7760 0.4298 0.3253 0.157 Uiso 0.5 1 calc R U P D 2
C107 C 0.7419(9) -0.0267(7) -0.0329(5) 0.072(3) Uani 0.5 1 d . U P C 2
H10J H 0.7121 0.0078 -0.0548 0.108 Uiso 0.5 1 calc R U P C 2
H10K H 0.6870 -0.0673 -0.0365 0.108 Uiso 0.5 1 calc R U P C 2
H10L H 0.8049 -0.0474 -0.0526 0.108 Uiso 0.5 1 calc R U P C 2
C115 C 0.5155(10) 0.0370(7) 0.2046(6) 0.058(3) Uani 0.5 1 d . U P C 2
H115 H 0.5625 -0.0006 0.2148 0.070 Uiso 0.5 1 calc R U P C 2
C116 C 0.6423(6) 0.1112(5) 0.0561(4) 0.063(3) Uani 0.5 1 d G . P C 2
H116 H 0.6698 0.1282 0.0236 0.075 Uiso 0.5 1 calc R U P C 2
C108 C 0.5581(7) 0.1453(4) 0.0867(5) 0.067(4) Uani 0.5 1 d G . P C 2
H108 H 0.5280 0.1857 0.0751 0.080 Uiso 0.5 1 calc R U P C 2
C103 C 0.5180(6) 0.1203(5) 0.1342(4) 0.063(3) Uani 0.5 1 d G . P C 2
H103 H 0.4604 0.1437 0.1551 0.076 Uiso 0.5 1 calc R U P C 2
C118 C 0.5621(8) 0.0612(5) 0.1512(4) 0.055(4) Uani 0.5 1 d G . P C 2
C121 C 0.6463(8) 0.0271(5) 0.1206(4) 0.045(3) Uani 0.5 1 d G . P C 2
C113 C 0.6864(6) 0.0521(5) 0.0731(3) 0.043(2) Uani 0.5 1 d G . P C 2
C119 C 0.5870(19) 0.2973(13) 0.2637(12) 0.116(8) Uani 0.5 1 d . U P D 2
H11D H 0.5813 0.2429 0.2549 0.174 Uiso 0.5 1 calc R U P D 2
H11E H 0.5640 0.3100 0.2246 0.174 Uiso 0.5 1 calc R U P D 2
H11F H 0.5408 0.3193 0.2963 0.174 Uiso 0.5 1 calc R U P D 2
F1 F 0.6779(2) 0.5827(2) 0.42643(16) 0.0886(11) Uani 1 1 d . . . . .
F2 F 0.6250(2) 0.68362(17) 0.41045(15) 0.0752(8) Uani 1 1 d . . . . .
F3 F 0.6984(2) 0.60729(17) 0.33983(14) 0.0675(7) Uani 1 1 d . . . . .
F13 F 0.0350(3) 0.33818(16) 0.02350(14) 0.0899(11) Uani 1 1 d . . . . .
F14 F 0.0625(2) 0.42997(16) -0.01364(12) 0.0672(7) Uani 1 1 d . . . . .
F15 F -0.0922(3) 0.4071(2) 0.01266(15) 0.0869(10) Uani 1 1 d . . . . .
F16 F -0.0453(3) 0.50334(18) 0.29659(15) 0.0824(9) Uani 1 1 d . . . . .
F17 F -0.1694(3) 0.5135(3) 0.22776(16) 0.1044(12) Uani 1 1 d . . . . .
F18 F -0.0634(3) 0.60838(17) 0.28099(16) 0.0919(11) Uani 1 1 d . . . . .
F19 F 0.3001(2) 0.68957(16) 0.02513(11) 0.0669(7) Uani 1 1 d . . . . .
F20 F 0.3806(3) 0.7971(2) 0.07022(15) 0.0966(12) Uani 1 1 d . . . . .
F21 F 0.2100(3) 0.7797(2) 0.06651(17) 0.0964(10) Uani 1 1 d . U . . .
C59 C 0.3712(4) 0.5470(2) 0.2694(2) 0.0501(10) Uani 1 1 d . . . . .
C60 C 0.3194(5) 0.5061(3) 0.3027(3) 0.0728(16) Uani 1 1 d . . . . .
H60 H 0.2504 0.4811 0.2852 0.087 Uiso 1 1 calc R U . . .
C61 C 0.3656(5) 0.5003(3) 0.3617(3) 0.0809(18) Uani 1 1 d . . . . .
C62 C 0.4673(4) 0.5326(3) 0.3876(2) 0.0571(11) Uani 1 1 d . . . . .
H62 H 0.4992 0.5277 0.4270 0.068 Uiso 1 1 calc R U . . .
C63 C 0.5218(3) 0.5726(2) 0.35460(18) 0.0417(8) Uani 1 1 d . . . . .
C64 C 0.4742(3) 0.5797(2) 0.29711(18) 0.0449(9) Uani 1 1 d . . . . .
H64 H 0.5133 0.6078 0.2758 0.054 Uiso 1 1 calc R U . . .
C66 C 0.6290(3) 0.6110(3) 0.38292(19) 0.0479(9) Uani 1 1 d . . . . .
C67 C 0.1189(4) 0.5422(2) 0.2195(2) 0.0529(10) Uani 1 1 d . . . . .
H67 H 0.1411 0.5723 0.2619 0.063 Uiso 1 1 calc R U . . .
C68 C 0.1964(4) 0.5245(2) 0.17766(19) 0.0503(10) Uani 1 1 d . . . . .
C69 C 0.1565(4) 0.4834(2) 0.1147(2) 0.0516(10) Uani 1 1 d . . . . .
H69 H 0.2054 0.4724 0.0835 0.062 Uiso 1 1 calc R U . . .
C70 C 0.0478(4) 0.4583(2) 0.0963(2) 0.0527(10) Uani 1 1 d . . . . .
C71 C -0.0266(4) 0.4742(2) 0.1400(2) 0.0529(10) Uani 1 1 d . . . . .
H71 H -0.1003 0.4562 0.1282 0.064 Uiso 1 1 calc R U . . .
C72 C 0.0103(4) 0.5177(2) 0.2018(2) 0.0542(10) Uani 1 1 d . . . . .
C73 C 0.0144(4) 0.4098(3) 0.0302(2) 0.0605(12) Uani 1 1 d . . . . .
C74 C -0.0661(4) 0.5359(3) 0.2505(2) 0.0631(12) Uani 1 1 d . . . . .
C75 C 0.3308(3) 0.6421(2) 0.19859(17) 0.0407(8) Uani 1 1 d . . . . .
C76 C 0.3419(3) 0.7030(2) 0.25351(17) 0.0420(8) Uani 1 1 d . . . . .
H76 H 0.3499 0.6944 0.2940 0.050 Uiso 1 1 calc R U . . .
C77 C 0.3414(3) 0.7756(2) 0.25045(17) 0.0481(9) Uani 1 1 d D U . . .
C78 C 0.3298(3) 0.7913(2) 0.19276(19) 0.0465(9) Uani 1 1 d . . . . .
H78 H 0.3307 0.8414 0.1911 0.056 Uiso 1 1 calc R U . . .
C79 C 0.3168(3) 0.7324(2) 0.13780(17) 0.0412(8) Uani 1 1 d . . . . .
C80 C 0.3168(3) 0.6599(2) 0.14094(18) 0.0436(8) Uani 1 1 d . . . . .
H80 H 0.3069 0.6203 0.1023 0.052 Uiso 1 1 calc R U . . .
C81 C 0.3579(5) 0.8399(3) 0.31012(19) 0.0727(14) Uani 1 1 d D U . . .
C82 C 0.3034(4) 0.7498(3) 0.0759(2) 0.0548(11) Uani 1 1 d . . . . .
B034 B 0.3241(4) 0.5549(3) 0.1991(2) 0.0507(11) Uani 1 1 d . . . . .
F4 F 0.2745(7) 0.3950(5) 0.3742(4) 0.097(2) Uani 0.5 1 d . U P E 1
F5 F 0.3303(6) 0.4862(5) 0.4659(4) 0.0905(19) Uani 0.5 1 d . U P E 1
F6 F 0.1931(5) 0.4865(4) 0.4052(3) 0.0721(17) Uani 0.5 1 d . U P E 1
F7 F 0.7272(8) 0.5050(7) 0.1071(5) 0.122(3) Uani 0.5 1 d . U P F 1
F8 F 0.6400(7) 0.5807(5) 0.0670(4) 0.074(2) Uani 0.5 1 d . U P F 1
F9 F 0.6622(5) 0.4777(4) 0.0119(3) 0.0680(14) Uani 0.5 1 d . U P F 1
F10 F 0.4406(4) 0.2573(3) 0.0161(2) 0.0494(10) Uani 0.5 1 d . U P F 1
F11 F 0.2783(5) 0.2908(3) 0.0267(3) 0.0774(16) Uani 0.5 1 d . U P F 1
F12 F 0.3717(5) 0.2643(3) 0.1025(3) 0.0671(14) Uani 0.5 1 d . U P F 1
F22 F 0.4507(4) 0.8867(3) 0.3059(3) 0.0646(13) Uani 0.5 1 d . U P G 1
F23 F 0.3687(6) 0.8221(4) 0.3622(3) 0.0657(16) Uani 0.5 1 d . U P G 1
F24 F 0.2723(5) 0.8834(4) 0.3122(3) 0.0585(16) Uani 0.5 1 d . U P G 1
C65 C 0.2913(9) 0.4721(6) 0.4062(5) 0.056(2) Uani 0.5 1 d . U P E 1
C83 C 0.3915(4) 0.4990(2) 0.1512(2) 0.0293(15) Uani 0.5 1 d G . P F 1
C88 C 0.3608(4) 0.4229(3) 0.1284(2) 0.0363(18) Uani 0.5 1 d G . P F 1
H88 H 0.2994 0.4029 0.1420 0.044 Uiso 0.5 1 calc R U P F 1
C87 C 0.4201(4) 0.3763(2) 0.0857(2) 0.0373(16) Uani 0.5 1 d DG . P F 1
C86 C 0.5100(4) 0.4057(3) 0.0658(2) 0.0331(15) Uani 0.5 1 d G . P F 1
H86 H 0.5505 0.3738 0.0366 0.040 Uiso 0.5 1 calc R U P F 1
C85 C 0.5407(4) 0.4817(3) 0.0886(3) 0.0399(18) Uani 0.5 1 d G . P F 1
C84 C 0.4815(4) 0.5283(2) 0.1313(3) 0.035(2) Uani 0.5 1 d G . P F 1
H84 H 0.5025 0.5803 0.1469 0.042 Uiso 0.5 1 calc R U P F 1
C89 C 0.6421(6) 0.5098(6) 0.0690(4) 0.046(2) Uani 0.5 1 d . . P F 1
C90 C 0.3771(7) 0.2958(3) 0.0620(5) 0.044(2) Uani 0.5 1 d D U P F 1
F25 F 0.3137(9) 0.3736(6) 0.3521(6) 0.124(3) Uani 0.5 1 d . U P E 2
F26 F 0.6399(5) 0.6267(5) 0.0673(3) 0.0723(17) Uani 0.5 1 d . . P F 2
F27 F 0.4577(8) 0.3083(6) -0.0300(5) 0.125(3) Uani 0.5 1 d . U P F 2
F28 F 0.7461(5) 0.5670(6) 0.1161(3) 0.094(3) Uani 0.5 1 d . . P F 2
F29 F 0.3618(5) 0.4421(4) 0.4419(3) 0.0699(14) Uani 0.5 1 d . U P E 2
F30 F 0.2126(8) 0.4523(6) 0.3870(4) 0.099(3) Uani 0.5 1 d . U P E 2
F31 F 0.4173(6) 0.8318(4) 0.3574(3) 0.0720(18) Uani 0.5 1 d . U P G 2
F32 F 0.3692(10) 0.2934(5) 0.0399(5) 0.113(4) Uani 0.5 1 d . U P F 2
F33 F 0.3128(6) 0.8970(4) 0.3120(4) 0.068(2) Uani 0.5 1 d . U P G 2
F34 F 0.2653(9) 0.8157(6) 0.3505(5) 0.130(3) Uani 0.5 1 d . U P G 2
F35 F 0.5332(6) 0.2820(4) 0.0484(3) 0.0868(18) Uani 0.5 1 d . U P F 2
F36 F 0.7041(6) 0.5294(5) 0.0153(4) 0.094(2) Uani 0.5 1 d . U P F 2
C104 C 0.4602(12) 0.3220(9) 0.0358(7) 0.096(4) Uani 0.5 1 d . U P F 2
C105 C 0.6676(11) 0.5596(9) 0.0784(6) 0.066(3) Uani 0.5 1 d . U P F 2
C110 C 0.3189(9) 0.4462(7) 0.3870(6) 0.064(3) Uani 0.5 1 d . U P E 2
C111 C 0.4230(6) 0.5147(4) 0.1451(3) 0.053(3) Uani 0.5 1 d G U P F 2
C109 C 0.4047(6) 0.4380(4) 0.1176(4) 0.069(3) Uani 0.5 1 d G . P F 2
H109 H 0.3468 0.4111 0.1286 0.083 Uiso 0.5 1 calc R U P F 2
C120 C 0.4711(7) 0.4005(3) 0.0741(4) 0.071(4) Uani 0.5 1 d G U P F 2
C117 C 0.5558(7) 0.4397(5) 0.0581(4) 0.080(3) Uani 0.5 1 d G U P F 2
H117 H 0.6012 0.4141 0.0284 0.096 Uiso 0.5 1 calc R U P F 2
C112 C 0.5741(6) 0.5164(5) 0.0856(4) 0.060(3) Uani 0.5 1 d G . P F 2
C114 C 0.5077(7) 0.5539(3) 0.1291(4) 0.052(3) Uani 0.5 1 d G . P F 2
H114 H 0.5203 0.6063 0.1478 0.062 Uiso 0.5 1 calc R U P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.775(3) . ?
P1 C1 1.794(3) . ?
P1 C6 1.814(4) . ?
P2 C1 1.746(4) . ?
P2 C3 1.723(4) . ?
O1 C7 1.211(5) . ?
O2 C7 1.339(4) . ?
O2 C9 1.490(4) . ?
N1 N2 1.215(5) . ?
N2 N3 1.142(6) . ?
N4 C2 1.362(5) . ?
N4 C34 1.470(5) . ?
N4 C91 1.443(5) . ?
N5 C2 1.358(5) . ?
N5 C35 1.474(6) . ?
N5 C36 1.556(6) . ?
N5 C121 1.284(6) . ?
N6 C4 1.351(5) . ?
N6 C20 1.453(5) . ?
N6 C32 1.476(5) . ?
N7 C4 1.342(4) . ?
N7 C48 1.476(5) . ?
N7 C52 1.449(5) . ?
C1 C2 1.415(5) . ?
C3 C4 1.470(5) . ?
C3 C5 1.483(4) . ?
C5 C6 1.359(5) . ?
C5 C7 1.512(5) . ?
C6 C12 1.483(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C9 1.501(6) . ?
C9 C10 1.518(6) . ?
C9 C11 1.518(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.389(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.394(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C54 1.546(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C54 1.528(7) . ?
C20 C21 1.406(5) . ?
C20 C25 1.403(6) . ?
C21 C22 1.396(6) . ?
C21 C26 1.524(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(6) . ?
C25 C29 1.529(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.538(6) . ?
C26 C28 1.537(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.512(7) . ?
C29 C31 1.530(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C48 1.511(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.499(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.390(6) . ?
C49 C52 1.410(6) . ?
C49 C57 1.524(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(8) . ?
C51 H51 0.9500 . ?
C51 C53 1.384(8) . ?
C52 C58 1.404(6) . ?
C53 H53 0.9500 . ?
C53 C58 1.397(6) . ?
C54 H54 1.0000 . ?
C54 C58 1.523(7) . ?
C57 H57 1.0000 . ?
C57 H57A 1.0000 . ?
C57 C55 1.576(12) . ?
C57 C56 1.525(12) . ?
C57 C106 1.484(19) . ?
C57 C119 1.46(2) . ?
C91 C92 1.404(6) . ?
C91 C96 1.399(6) . ?
C92 C93 1.386(7) . ?
C92 C97 1.524(6) . ?
C93 H93 0.9500 . ?
C93 C94 1.363(8) . ?
C94 H94 0.9500 . ?
C94 C95 1.387(9) . ?
C95 H95 0.9500 . ?
C95 C96 1.390(8) . ?
C96 C100 1.508(7) . ?
C97 H97 1.0000 . ?
C97 C98 1.533(7) . ?
C97 C99 1.532(6) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C101 1.532(7) . ?
C100 C102 1.498(8) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
C102 H10I 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C39 C40 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 C36 1.3900 . ?
C37 C42 1.531(12) . ?
C36 C41 1.3900 . ?
C41 C40 1.3900 . ?
C41 C45 1.477(11) . ?
C40 H40 0.9500 . ?
C42 H42 1.0000 . ?
C42 C43 1.532(14) . ?
C42 C44 1.498(19) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.536(13) . ?
C45 C47 1.527(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C03K H03K 1.0000 . ?
C03K C03U 1.564(12) . ?
C03K C107 1.547(13) . ?
C03K C113 1.504(11) . ?
C03U H03D 0.9800 . ?
C03U H03E 0.9800 . ?
C03U H03F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C115 1.520(17) . ?
C037 H03A 0.9800 . ?
C037 H03B 0.9800 . ?
C037 H03C 0.9800 . ?
C037 C115 1.57(2) . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C115 H115 1.0000 . ?
C115 C118 1.535(14) . ?
C116 H116 0.9500 . ?
C116 C108 1.3900 . ?
C116 C113 1.3900 . ?
C108 H108 0.9500 . ?
C108 C103 1.3900 . ?
C103 H103 0.9500 . ?
C103 C118 1.3900 . ?
C118 C121 1.3900 . ?
C121 C113 1.3900 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
F1 C66 1.337(5) . ?
F2 C66 1.329(5) . ?
F3 C66 1.338(5) . ?
F13 C73 1.350(6) . ?
F14 C73 1.320(5) . ?
F15 C73 1.344(6) . ?
F16 C74 1.340(5) . ?
F17 C74 1.339(6) . ?
F18 C74 1.330(6) . ?
F19 C82 1.339(5) . ?
F20 C82 1.318(6) . ?
F21 C82 1.343(5) . ?
C59 C60 1.384(6) . ?
C59 C64 1.399(6) . ?
C59 B034 1.653(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.407(7) . ?
C61 C62 1.376(7) . ?
C61 C65 1.592(11) . ?
C61 C110 1.418(12) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(5) . ?
C63 C64 1.392(5) . ?
C63 C66 1.478(6) . ?
C64 H64 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.390(7) . ?
C67 C72 1.391(7) . ?
C68 C69 1.410(6) . ?
C68 B034 1.644(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.396(6) . ?
C70 C71 1.386(7) . ?
C70 C73 1.487(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.393(6) . ?
C72 C74 1.486(7) . ?
C75 C76 1.398(5) . ?
C75 C80 1.402(5) . ?
C75 B034 1.638(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.383(6) . ?
C77 C78 1.382(5) . ?
C77 C81 1.498(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.377(6) . ?
C79 C80 1.383(6) . ?
C79 C82 1.489(5) . ?
C80 H80 0.9500 . ?
C81 F22 1.446(8) . ?
C81 F23 1.282(8) . ?
C81 F24 1.373(8) . ?
C81 F31 1.271(8) . ?
C81 F33 1.227(9) . ?
C81 F34 1.649(12) . ?
B034 C83 1.599(6) . ?
B034 C111 1.840(8) . ?
F4 C65 1.413(15) . ?
F5 C65 1.304(12) . ?
F6 C65 1.269(13) . ?
F7 C89 1.312(12) . ?
F8 C89 1.345(14) . ?
F9 C89 1.289(9) . ?
F10 C90 1.406(11) . ?
F11 C90 1.378(12) . ?
F12 C90 1.210(11) . ?
C83 C88 1.3900 . ?
C83 C84 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 C86 1.3900 . ?
C87 C90 1.501(2) . ?
C86 H86 0.9500 . ?
C86 C85 1.3900 . ?
C85 C84 1.3900 . ?
C85 C89 1.497(9) . ?
C84 H84 0.9500 . ?
F25 C110 1.355(17) . ?
F26 C105 1.403(16) . ?
F27 C104 1.398(17) . ?
F28 C105 1.198(15) . ?
F29 C110 1.302(12) . ?
F30 C110 1.338(15) . ?
F32 C104 1.257(17) . ?
F35 C104 1.268(16) . ?
F36 C105 1.472(15) . ?
C104 C120 1.466(17) . ?
C105 C112 1.435(16) . ?
C111 C109 1.3900 . ?
C111 C114 1.3900 . ?
C109 H109 0.9500 . ?
C109 C120 1.3900 . ?
C120 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C112 1.3900 . ?
C112 C114 1.3900 . ?
C114 H114 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 102.49(16) . . ?
N1 P1 C6 98.69(17) . . ?
C1 P1 C6 100.12(16) . . ?
C3 P2 C1 104.29(16) . . ?
C7 O2 C9 122.9(3) . . ?
N2 N1 P1 115.2(3) . . ?
N3 N2 N1 174.0(5) . . ?
C2 N4 C34 111.0(3) . . ?
C2 N4 C91 126.1(3) . . ?
C91 N4 C34 119.7(3) . . ?
C2 N5 C35 111.7(4) . . ?
C2 N5 C36 126.2(5) . . ?
C35 N5 C36 120.1(5) . . ?
C121 N5 C2 130.6(6) . . ?
C121 N5 C35 117.5(6) . . ?
C4 N6 C20 127.5(3) . . ?
C4 N6 C32 109.9(3) . . ?
C20 N6 C32 122.1(3) . . ?
C4 N7 C48 110.8(3) . . ?
C4 N7 C52 131.3(3) . . ?
C52 N7 C48 117.3(3) . . ?
P2 C1 P1 122.6(2) . . ?
C2 C1 P1 112.3(3) . . ?
C2 C1 P2 124.9(2) . . ?
N4 C2 C1 124.3(3) . . ?
N5 C2 N4 108.3(3) . . ?
N5 C2 C1 127.2(3) . . ?
C4 C3 P2 119.6(2) . . ?
C4 C3 C5 115.9(3) . . ?
C5 C3 P2 124.5(3) . . ?
N6 C4 C3 123.2(3) . . ?
N7 C4 N6 109.8(3) . . ?
N7 C4 C3 126.9(3) . . ?
C3 C5 C7 114.8(3) . . ?
C6 C5 C3 122.7(3) . . ?
C6 C5 C7 121.8(3) . . ?
C5 C6 P1 124.9(2) . . ?
C5 C6 C12 125.4(3) . . ?
C12 C6 P1 109.7(3) . . ?
O1 C7 O2 124.4(3) . . ?
O1 C7 C5 124.6(3) . . ?
O2 C7 C5 110.8(3) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
O2 C9 C8 110.2(3) . . ?
O2 C9 C10 101.1(3) . . ?
O2 C9 C11 110.2(3) . . ?
C8 C9 C10 111.3(4) . . ?
C8 C9 C11 112.3(4) . . ?
C11 C9 C10 111.2(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 121.5(3) . . ?
C13 C12 C17 118.5(3) . . ?
C17 C12 C6 119.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 120.0(4) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C18 H18A 109.5 . . ?
C54 C18 H18B 109.5 . . ?
C54 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C54 C19 H19A 109.5 . . ?
C54 C19 H19B 109.5 . . ?
C54 C19 H19C 109.5 . . ?
C21 C20 N6 119.9(4) . . ?
C25 C20 N6 118.2(3) . . ?
C25 C20 C21 121.5(4) . . ?
C20 C21 C26 123.9(4) . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 C26 118.4(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.5(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C29 122.7(3) . . ?
C24 C25 C20 117.8(4) . . ?
C24 C25 C29 119.1(4) . . ?
C21 C26 H26 108.5 . . ?
C21 C26 C27 113.7(4) . . ?
C21 C26 C28 109.9(4) . . ?
C27 C26 H26 108.5 . . ?
C28 C26 H26 108.5 . . ?
C28 C26 C27 107.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29 108.0 . . ?
C25 C29 C31 109.3(4) . . ?
C30 C29 C25 114.7(4) . . ?
C30 C29 H29 108.0 . . ?
C30 C29 C31 108.5(3) . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 H32A 111.3 . . ?
N6 C32 H32B 111.3 . . ?
N6 C32 C48 102.3(3) . . ?
H32A C32 H32B 109.2 . . ?
C48 C32 H32A 111.3 . . ?
C48 C32 H32B 111.3 . . ?
N4 C34 H34A 111.1 . . ?
N4 C34 H34B 111.1 . . ?
N4 C34 C35 103.5(3) . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 H34A 111.1 . . ?
C35 C34 H34B 111.1 . . ?
N5 C35 C34 102.9(3) . . ?
N5 C35 H35A 111.2 . . ?
N5 C35 H35B 111.2 . . ?
C34 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
N7 C48 C32 102.6(3) . . ?
N7 C48 H48A 111.2 . . ?
N7 C48 H48B 111.2 . . ?
C32 C48 H48A 111.2 . . ?
C32 C48 H48B 111.2 . . ?
H48A C48 H48B 109.2 . . ?
C50 C49 C52 116.8(5) . . ?
C50 C49 C57 120.3(4) . . ?
C52 C49 C57 122.9(4) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(5) . . ?
C51 C50 H50 119.2 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C53 120.7(4) . . ?
C53 C51 H51 119.6 . . ?
C49 C52 N7 119.4(4) . . ?
C58 C52 N7 117.0(4) . . ?
C58 C52 C49 123.0(4) . . ?
C51 C53 H53 119.6 . . ?
C51 C53 C58 120.9(5) . . ?
C58 C53 H53 119.6 . . ?
C18 C54 H54 107.5 . . ?
C19 C54 C18 110.2(4) . . ?
C19 C54 H54 107.5 . . ?
C58 C54 C18 109.7(4) . . ?
C58 C54 C19 114.1(4) . . ?
C58 C54 H54 107.5 . . ?
C49 C57 H57 106.3 . . ?
C49 C57 H57A 109.8 . . ?
C49 C57 C55 117.0(7) . . ?
C49 C57 C56 114.2(5) . . ?
C55 C57 H57 106.3 . . ?
C56 C57 H57 106.3 . . ?
C56 C57 C55 105.9(8) . . ?
C106 C57 C49 108.7(8) . . ?
C106 C57 H57A 109.8 . . ?
C119 C57 C49 110.6(10) . . ?
C119 C57 H57A 109.8 . . ?
C119 C57 C106 108.0(12) . . ?
C52 C58 C54 123.7(4) . . ?
C53 C58 C52 117.1(4) . . ?
C53 C58 C54 119.1(4) . . ?
C92 C91 N4 118.4(3) . . ?
C96 C91 N4 118.6(4) . . ?
C96 C91 C92 122.4(4) . . ?
C91 C92 C97 122.1(4) . . ?
C93 C92 C91 117.3(4) . . ?
C93 C92 C97 120.7(4) . . ?
C92 C93 H93 119.2 . . ?
C94 C93 C92 121.5(5) . . ?
C94 C93 H93 119.2 . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 120.6(5) . . ?
C95 C94 H94 119.7 . . ?
C94 C95 H95 119.7 . . ?
C94 C95 C96 120.7(5) . . ?
C96 C95 H95 119.7 . . ?
C91 C96 C100 123.3(5) . . ?
C95 C96 C91 117.5(5) . . ?
C95 C96 C100 119.1(4) . . ?
C92 C97 H97 107.9 . . ?
C92 C97 C98 109.9(4) . . ?
C92 C97 C99 113.2(4) . . ?
C98 C97 H97 107.9 . . ?
C99 C97 H97 107.9 . . ?
C99 C97 C98 109.7(4) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C96 C100 H100 106.6 . . ?
C96 C100 C101 111.2(4) . . ?
C101 C100 H100 106.6 . . ?
C102 C100 C96 114.6(5) . . ?
C102 C100 H100 106.6 . . ?
C102 C100 C101 110.8(4) . . ?
C100 C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
C100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C100 C102 H10G 109.5 . . ?
C100 C102 H10H 109.5 . . ?
C100 C102 H10I 109.5 . . ?
H10G C102 H10H 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 C42 117.8(6) . . ?
C36 C37 C42 122.0(6) . . ?
C37 C36 N5 123.1(4) . . ?
C41 C36 N5 116.8(4) . . ?
C41 C36 C37 120.0 . . ?
C36 C41 C45 120.9(5) . . ?
C40 C41 C36 120.0 . . ?
C40 C41 C45 118.9(5) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C37 C42 H42 108.0 . . ?
C37 C42 C43 111.2(9) . . ?
C43 C42 H42 108.0 . . ?
C44 C42 C37 111.2(10) . . ?
C44 C42 H42 108.0 . . ?
C44 C42 C43 110.2(10) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45 107.2 . . ?
C41 C45 C46 111.3(8) . . ?
C41 C45 C47 115.4(8) . . ?
C46 C45 H45 107.2 . . ?
C47 C45 H45 107.2 . . ?
C47 C45 C46 108.1(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C57 C55 H55A 109.5 . . ?
C57 C55 H55B 109.5 . . ?
C57 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C03U C03K H03K 107.4 . . ?
C107 C03K H03K 107.4 . . ?
C107 C03K C03U 108.9(8) . . ?
C113 C03K H03K 107.4 . . ?
C113 C03K C03U 110.9(8) . . ?
C113 C03K C107 114.5(8) . . ?
C03K C03U H03D 109.5 . . ?
C03K C03U H03E 109.5 . . ?
C03K C03U H03F 109.5 . . ?
H03D C03U H03E 109.5 . . ?
H03D C03U H03F 109.5 . . ?
H03E C03U H03F 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C115 C33 H33A 109.5 . . ?
C115 C33 H33B 109.5 . . ?
C115 C33 H33C 109.5 . . ?
H03A C037 H03B 109.5 . . ?
H03A C037 H03C 109.5 . . ?
H03B C037 H03C 109.5 . . ?
C115 C037 H03A 109.5 . . ?
C115 C037 H03B 109.5 . . ?
C115 C037 H03C 109.5 . . ?
C57 C106 H10M 109.5 . . ?
C57 C106 H10N 109.5 . . ?
C57 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C03K C107 H10J 109.5 . . ?
C03K C107 H10K 109.5 . . ?
C03K C107 H10L 109.5 . . ?
H10J C107 H10K 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C33 C115 C037 109.4(11) . . ?
C33 C115 H115 106.9 . . ?
C33 C115 C118 114.4(11) . . ?
C037 C115 H115 106.9 . . ?
C118 C115 C037 111.8(11) . . ?
C118 C115 H115 106.9 . . ?
C108 C116 H116 120.0 . . ?
C108 C116 C113 120.0 . . ?
C113 C116 H116 120.0 . . ?
C116 C108 H108 120.0 . . ?
C116 C108 C103 120.0 . . ?
C103 C108 H108 120.0 . . ?
C108 C103 H103 120.0 . . ?
C118 C103 C108 120.0 . . ?
C118 C103 H103 120.0 . . ?
C103 C118 C115 117.6(7) . . ?
C103 C118 C121 120.0 . . ?
C121 C118 C115 122.4(7) . . ?
N5 C121 C118 115.8(5) . . ?
N5 C121 C113 123.7(5) . . ?
C118 C121 C113 120.0 . . ?
C116 C113 C03K 118.6(6) . . ?
C121 C113 C03K 121.4(6) . . ?
C121 C113 C116 120.0 . . ?
C57 C119 H11D 109.5 . . ?
C57 C119 H11E 109.5 . . ?
C57 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C60 C59 C64 115.4(4) . . ?
C60 C59 B034 125.2(4) . . ?
C64 C59 B034 119.2(4) . . ?
C59 C60 H60 118.9 . . ?
C59 C60 C61 122.2(4) . . ?
C61 C60 H60 118.9 . . ?
C60 C61 C65 119.5(6) . . ?
C60 C61 C110 118.9(6) . . ?
C62 C61 C60 121.1(4) . . ?
C62 C61 C65 118.0(5) . . ?
C62 C61 C110 118.2(6) . . ?
C61 C62 H62 121.1 . . ?
C61 C62 C63 117.9(4) . . ?
C63 C62 H62 121.1 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 C66 119.0(3) . . ?
C64 C63 C66 120.4(3) . . ?
C59 C64 H64 118.6 . . ?
C63 C64 C59 122.8(4) . . ?
C63 C64 H64 118.6 . . ?
F1 C66 F3 105.3(3) . . ?
F1 C66 C63 113.3(3) . . ?
F2 C66 F1 107.3(4) . . ?
F2 C66 F3 104.6(3) . . ?
F2 C66 C63 112.8(3) . . ?
F3 C66 C63 112.9(3) . . ?
C68 C67 H67 118.7 . . ?
C68 C67 C72 122.7(4) . . ?
C72 C67 H67 118.7 . . ?
C67 C68 C69 115.4(4) . . ?
C67 C68 B034 122.0(4) . . ?
C69 C68 B034 122.5(4) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 C68 122.4(4) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C73 118.8(4) . . ?
C71 C70 C69 120.6(4) . . ?
C71 C70 C73 120.5(4) . . ?
C70 C71 H71 121.1 . . ?
C70 C71 C72 117.8(4) . . ?
C72 C71 H71 121.1 . . ?
C67 C72 C71 120.9(4) . . ?
C67 C72 C74 119.1(4) . . ?
C71 C72 C74 119.9(4) . . ?
F13 C73 C70 111.9(4) . . ?
F14 C73 F13 106.2(4) . . ?
F14 C73 F15 106.1(4) . . ?
F14 C73 C70 114.3(4) . . ?
F15 C73 F13 104.8(4) . . ?
F15 C73 C70 112.8(4) . . ?
F16 C74 C72 112.4(4) . . ?
F17 C74 F16 104.4(4) . . ?
F17 C74 C72 114.3(4) . . ?
F18 C74 F16 104.7(4) . . ?
F18 C74 F17 106.4(5) . . ?
F18 C74 C72 113.8(4) . . ?
C76 C75 C80 115.4(4) . . ?
C76 C75 B034 124.0(3) . . ?
C80 C75 B034 120.5(3) . . ?
C75 C76 H76 119.1 . . ?
C77 C76 C75 121.7(3) . . ?
C77 C76 H76 119.1 . . ?
C76 C77 C81 120.5(4) . . ?
C78 C77 C76 121.5(3) . . ?
C78 C77 C81 118.0(4) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 C77 118.2(4) . . ?
C79 C78 H78 120.9 . . ?
C78 C79 C80 120.3(3) . . ?
C78 C79 C82 117.8(4) . . ?
C80 C79 C82 121.9(4) . . ?
C75 C80 H80 118.5 . . ?
C79 C80 C75 123.0(4) . . ?
C79 C80 H80 118.5 . . ?
C77 C81 F34 100.7(5) . . ?
F22 C81 C77 107.4(4) . . ?
F23 C81 C77 115.3(5) . . ?
F23 C81 F22 110.8(5) . . ?
F23 C81 F24 107.6(6) . . ?
F24 C81 C77 109.7(5) . . ?
F24 C81 F22 105.6(5) . . ?
F31 C81 C77 117.5(5) . . ?
F31 C81 F34 79.6(6) . . ?
F33 C81 C77 119.6(5) . . ?
F33 C81 F31 122.8(6) . . ?
F33 C81 F34 88.9(6) . . ?
F19 C82 F21 104.0(4) . . ?
F19 C82 C79 113.6(4) . . ?
F20 C82 F19 106.4(3) . . ?
F20 C82 F21 106.3(4) . . ?
F20 C82 C79 113.3(4) . . ?
F21 C82 C79 112.4(3) . . ?
C59 B034 C111 105.6(4) . . ?
C68 B034 C59 113.4(4) . . ?
C68 B034 C111 118.2(4) . . ?
C75 B034 C59 111.6(3) . . ?
C75 B034 C68 105.2(3) . . ?
C75 B034 C111 102.5(4) . . ?
C83 B034 C59 103.1(4) . . ?
C83 B034 C68 106.5(4) . . ?
C83 B034 C75 117.2(4) . . ?
F4 C65 C61 101.5(8) . . ?
F5 C65 C61 116.5(8) . . ?
F5 C65 F4 112.9(9) . . ?
F6 C65 C61 119.4(8) . . ?
F6 C65 F4 97.8(9) . . ?
F6 C65 F5 107.1(9) . . ?
C88 C83 B034 121.6(3) . . ?
C88 C83 C84 120.0 . . ?
C84 C83 B034 118.4(3) . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 C90 115.5(5) . . ?
C86 C87 C88 120.0 . . ?
C86 C87 C90 124.4(5) . . ?
C87 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C85 C89 117.9(5) . . ?
C84 C85 C86 120.0 . . ?
C84 C85 C89 122.0(5) . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
F7 C89 F8 108.8(10) . . ?
F7 C89 C85 111.4(8) . . ?
F8 C89 C85 112.8(6) . . ?
F9 C89 F7 106.6(8) . . ?
F9 C89 F8 100.0(8) . . ?
F9 C89 C85 116.5(7) . . ?
F10 C90 C87 108.8(6) . . ?
F11 C90 F10 102.3(7) . . ?
F11 C90 C87 108.6(6) . . ?
F12 C90 F10 109.7(6) . . ?
F12 C90 F11 111.1(7) . . ?
F12 C90 C87 115.5(7) . . ?
F27 C104 C120 116.4(12) . . ?
F32 C104 F27 101.6(13) . . ?
F32 C104 F35 109.9(13) . . ?
F32 C104 C120 108.9(12) . . ?
F35 C104 F27 102.7(12) . . ?
F35 C104 C120 116.3(12) . . ?
F26 C105 F36 94.0(9) . . ?
F26 C105 C112 111.3(10) . . ?
F28 C105 F26 113.3(13) . . ?
F28 C105 F36 105.7(10) . . ?
F28 C105 C112 118.1(12) . . ?
C112 C105 F36 111.5(11) . . ?
F25 C110 C61 118.0(10) . . ?
F29 C110 C61 118.2(9) . . ?
F29 C110 F25 100.6(10) . . ?
F29 C110 F30 110.4(10) . . ?
F30 C110 C61 110.1(9) . . ?
F30 C110 F25 97.5(11) . . ?
C109 C111 B034 113.8(4) . . ?
C109 C111 C114 120.0 . . ?
C114 C111 B034 126.2(4) . . ?
C111 C109 H109 120.0 . . ?
C120 C109 C111 120.0 . . ?
C120 C109 H109 120.0 . . ?
C109 C120 C104 128.7(8) . . ?
C109 C120 C117 120.0 . . ?
C117 C120 C104 111.1(8) . . ?
C120 C117 H117 120.0 . . ?
C112 C117 C120 120.0 . . ?
C112 C117 H117 120.0 . . ?
C117 C112 C105 123.5(8) . . ?
C114 C112 C105 115.9(8) . . ?
C114 C112 C117 120.0 . . ?
C111 C114 H114 120.0 . . ?
C112 C114 C111 120.0 . . ?
C112 C114 H114 120.0 . . ?

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 C1 C2 N4 -27.4(4) . . . . ?
P1 C1 C2 N5 147.4(3) . . . . ?
P1 C6 C12 C13 -52.8(4) . . . . ?
P1 C6 C12 C17 121.9(3) . . . . ?
P2 C1 C2 N4 149.1(3) . . . . ?
P2 C1 C2 N5 -36.1(5) . . . . ?
P2 C3 C4 N6 -135.5(3) . . . . ?
P2 C3 C4 N7 44.6(5) . . . . ?
P2 C3 C5 C6 37.6(5) . . . . ?
P2 C3 C5 C7 -133.0(3) . . . . ?
N1 P1 C1 P2 -56.9(3) . . . . ?
N1 P1 C1 C2 119.7(3) . . . . ?
N1 P1 C6 C5 73.9(3) . . . . ?
N1 P1 C6 C12 -104.8(3) . . . . ?
N4 C34 C35 N5 -15.4(5) . . . . ?
N4 C91 C92 C93 174.3(4) . . . . ?
N4 C91 C92 C97 -5.4(6) . . . . ?
N4 C91 C96 C95 -174.2(4) . . . . ?
N4 C91 C96 C100 1.1(7) . . . . ?
N5 C36 C41 C40 176.7(8) . . . . ?
N5 C36 C41 C45 1.4(8) . . . . ?
N5 C121 C113 C03K -6.7(10) . . . . ?
N5 C121 C113 C116 172.1(11) . . . . ?
N6 C20 C21 C22 -179.8(3) . . . . ?
N6 C20 C21 C26 -5.4(5) . . . . ?
N6 C20 C25 C24 -179.5(3) . . . . ?
N6 C20 C25 C29 7.4(5) . . . . ?
N6 C32 C48 N7 19.8(4) . . . . ?
N7 C52 C58 C53 -172.4(4) . . . . ?
N7 C52 C58 C54 3.6(6) . . . . ?
C1 P1 N1 N2 -146.7(3) . . . . ?
C1 P1 C6 C5 -30.6(3) . . . . ?
C1 P1 C6 C12 150.8(2) . . . . ?
C1 P2 C3 C4 162.3(3) . . . . ?
C1 P2 C3 C5 -20.1(3) . . . . ?
C2 N4 C34 C35 15.3(4) . . . . ?
C2 N4 C91 C92 125.2(4) . . . . ?
C2 N4 C91 C96 -62.7(5) . . . . ?
C2 N5 C35 C34 11.8(5) . . . . ?
C2 N5 C36 C37 -67.9(7) . . . . ?
C2 N5 C36 C41 115.6(5) . . . . ?
C2 N5 C121 C118 -84.4(7) . . . . ?
C2 N5 C121 C113 103.3(8) . . . . ?
C3 P2 C1 P1 -23.8(3) . . . . ?
C3 P2 C1 C2 160.0(3) . . . . ?
C3 C5 C6 P1 -6.1(5) . . . . ?
C3 C5 C6 C12 172.3(3) . . . . ?
C3 C5 C7 O1 -28.3(5) . . . . ?
C3 C5 C7 O2 146.4(3) . . . . ?
C4 N6 C20 C21 -124.7(4) . . . . ?
C4 N6 C20 C25 62.5(5) . . . . ?
C4 N6 C32 C48 -20.7(4) . . . . ?
C4 N7 C48 C32 -14.0(4) . . . . ?
C4 N7 C52 C49 89.6(5) . . . . ?
C4 N7 C52 C58 -99.2(5) . . . . ?
C4 C3 C5 C6 -144.7(3) . . . . ?
C4 C3 C5 C7 44.7(4) . . . . ?
C5 C3 C4 N6 46.6(5) . . . . ?
C5 C3 C4 N7 -133.2(4) . . . . ?
C5 C6 C12 C13 128.6(4) . . . . ?
C5 C6 C12 C17 -56.8(5) . . . . ?
C6 P1 N1 N2 110.8(3) . . . . ?
C6 P1 C1 P2 44.5(2) . . . . ?
C6 P1 C1 C2 -139.0(3) . . . . ?
C6 C5 C7 O1 161.0(4) . . . . ?
C6 C5 C7 O2 -24.3(5) . . . . ?
C6 C12 C13 C14 176.3(4) . . . . ?
C6 C12 C17 C16 -176.9(4) . . . . ?
C7 O2 C9 C8 63.6(5) . . . . ?
C7 O2 C9 C10 -178.6(3) . . . . ?
C7 O2 C9 C11 -60.9(5) . . . . ?
C7 C5 C6 P1 163.8(3) . . . . ?
C7 C5 C6 C12 -17.7(5) . . . . ?
C9 O2 C7 O1 -3.9(6) . . . . ?
C9 O2 C7 C5 -178.5(3) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C13 C12 C17 C16 -2.1(6) . . . . ?
C13 C14 C15 C16 -2.1(7) . . . . ?
C14 C15 C16 C17 1.6(7) . . . . ?
C15 C16 C17 C12 0.5(6) . . . . ?
C17 C12 C13 C14 1.6(6) . . . . ?
C18 C54 C58 C52 -111.7(4) . . . . ?
C18 C54 C58 C53 64.2(5) . . . . ?
C19 C54 C58 C52 124.2(4) . . . . ?
C19 C54 C58 C53 -59.9(5) . . . . ?
C20 N6 C4 N7 -159.6(3) . . . . ?
C20 N6 C4 C3 20.5(5) . . . . ?
C20 N6 C32 C48 152.2(3) . . . . ?
C20 C21 C22 C23 1.7(6) . . . . ?
C20 C21 C26 C27 146.3(4) . . . . ?
C20 C21 C26 C28 -92.8(5) . . . . ?
C20 C25 C29 C30 -164.1(4) . . . . ?
C20 C25 C29 C31 73.8(5) . . . . ?
C21 C20 C25 C24 7.9(6) . . . . ?
C21 C20 C25 C29 -165.2(4) . . . . ?
C21 C22 C23 C24 3.3(7) . . . . ?
C22 C21 C26 C27 -39.3(5) . . . . ?
C22 C21 C26 C28 81.6(5) . . . . ?
C22 C23 C24 C25 -2.8(7) . . . . ?
C23 C24 C25 C20 -2.7(6) . . . . ?
C23 C24 C25 C29 170.6(4) . . . . ?
C24 C25 C29 C30 22.9(5) . . . . ?
C24 C25 C29 C31 -99.2(5) . . . . ?
C25 C20 C21 C22 -7.4(6) . . . . ?
C25 C20 C21 C26 167.1(4) . . . . ?
C26 C21 C22 C23 -173.1(4) . . . . ?
C32 N6 C4 N7 12.7(4) . . . . ?
C32 N6 C4 C3 -167.1(3) . . . . ?
C32 N6 C20 C21 63.8(5) . . . . ?
C32 N6 C20 C25 -109.0(4) . . . . ?
C34 N4 C2 N5 -8.3(4) . . . . ?
C34 N4 C2 C1 167.4(3) . . . . ?
C34 N4 C91 C92 -76.9(5) . . . . ?
C34 N4 C91 C96 95.1(5) . . . . ?
C35 N5 C2 N4 -2.6(4) . . . . ?
C35 N5 C2 C1 -178.1(4) . . . . ?
C35 N5 C36 C37 94.9(5) . . . . ?
C35 N5 C36 C41 -81.6(7) . . . . ?
C35 N5 C121 C118 100.2(5) . . . . ?
C35 N5 C121 C113 -72.2(9) . . . . ?
C48 N7 C4 N6 1.3(4) . . . . ?
C48 N7 C4 C3 -178.8(3) . . . . ?
C48 N7 C52 C49 -100.4(4) . . . . ?
C48 N7 C52 C58 70.8(5) . . . . ?
C49 C50 C51 C53 0.5(8) . . . . ?
C49 C52 C58 C53 -1.6(6) . . . . ?
C49 C52 C58 C54 174.4(4) . . . . ?
C50 C49 C52 N7 172.4(4) . . . . ?
C50 C49 C52 C58 1.8(6) . . . . ?
C50 C49 C57 C55 21.0(9) . . . . ?
C50 C49 C57 C56 -103.5(7) . . . . ?
C50 C49 C57 C106 -74.9(9) . . . . ?
C50 C49 C57 C119 43.5(11) . . . . ?
C50 C51 C53 C58 -0.2(8) . . . . ?
C51 C53 C58 C52 0.8(7) . . . . ?
C51 C53 C58 C54 -175.4(4) . . . . ?
C52 N7 C4 N6 171.8(4) . . . . ?
C52 N7 C4 C3 -8.3(6) . . . . ?
C52 N7 C48 C32 174.0(3) . . . . ?
C52 C49 C50 C51 -1.2(7) . . . . ?
C52 C49 C57 C55 -161.3(7) . . . . ?
C52 C49 C57 C56 74.1(7) . . . . ?
C52 C49 C57 C106 102.8(9) . . . . ?
C52 C49 C57 C119 -138.8(10) . . . . ?
C57 C49 C50 C51 176.6(5) . . . . ?
C57 C49 C52 N7 -5.3(6) . . . . ?
C57 C49 C52 C58 -175.9(4) . . . . ?
C91 N4 C2 N5 151.2(3) . . . . ?
C91 N4 C2 C1 -33.2(5) . . . . ?
C91 N4 C34 C35 -145.7(4) . . . . ?
C91 C92 C93 C94 -0.9(8) . . . . ?
C91 C92 C97 C98 103.6(5) . . . . ?
C91 C92 C97 C99 -133.4(5) . . . . ?
C91 C96 C100 C101 -98.4(6) . . . . ?
C91 C96 C100 C102 134.9(5) . . . . ?
C92 C91 C96 C95 -2.5(7) . . . . ?
C92 C91 C96 C100 172.8(4) . . . . ?
C92 C93 C94 C95 -0.6(10) . . . . ?
C93 C92 C97 C98 -76.1(6) . . . . ?
C93 C92 C97 C99 46.9(6) . . . . ?
C93 C94 C95 C96 0.7(10) . . . . ?
C94 C95 C96 C91 0.9(8) . . . . ?
C94 C95 C96 C100 -174.6(5) . . . . ?
C95 C96 C100 C101 76.8(7) . . . . ?
C95 C96 C100 C102 -49.8(7) . . . . ?
C96 C91 C92 C93 2.6(7) . . . . ?
C96 C91 C92 C97 -177.2(4) . . . . ?
C97 C92 C93 C94 178.8(5) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C39 C38 C37 C42 -174.7(9) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C38 C37 C36 N5 -176.4(8) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C38 C37 C42 C43 -56.2(10) . . . . ?
C38 C37 C42 C44 67.0(11) . . . . ?
C37 C36 C41 C40 0.0 . . . . ?
C37 C36 C41 C45 -175.3(8) . . . . ?
C36 N5 C2 N4 161.4(5) . . . . ?
C36 N5 C2 C1 -14.1(7) . . . . ?
C36 N5 C35 C34 -153.3(4) . . . . ?
C36 C37 C42 C43 129.1(7) . . . . ?
C36 C37 C42 C44 -107.6(10) . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C36 C41 C45 C46 -128.4(7) . . . . ?
C36 C41 C45 C47 108.0(8) . . . . ?
C40 C39 C38 C37 0.0 . . . . ?
C40 C41 C45 C46 56.3(9) . . . . ?
C40 C41 C45 C47 -67.4(9) . . . . ?
C42 C37 C36 N5 -1.9(8) . . . . ?
C42 C37 C36 C41 174.5(10) . . . . ?
C45 C41 C40 C39 175.4(7) . . . . ?
C03U C03K C113 C116 57.2(9) . . . . ?
C03U C03K C113 C121 -124.0(7) . . . . ?
C33 C115 C118 C103 -54.0(13) . . . . ?
C33 C115 C118 C121 125.1(9) . . . . ?
C037 C115 C118 C103 71.0(13) . . . . ?
C037 C115 C118 C121 -109.9(11) . . . . ?
C107 C03K C113 C116 -66.5(10) . . . . ?
C107 C03K C113 C121 112.2(8) . . . . ?
C115 C118 C121 N5 8.3(8) . . . . ?
C115 C118 C121 C113 -179.1(11) . . . . ?
C116 C108 C103 C118 0.0 . . . . ?
C108 C116 C113 C03K 178.8(7) . . . . ?
C108 C116 C113 C121 0.0 . . . . ?
C108 C103 C118 C115 179.1(10) . . . . ?
C108 C103 C118 C121 0.0 . . . . ?
C103 C118 C121 N5 -172.7(10) . . . . ?
C103 C118 C121 C113 0.0 . . . . ?
C118 C121 C113 C03K -178.7(8) . . . . ?
C118 C121 C113 C116 0.0 . . . . ?
C121 N5 C2 N4 -178.2(6) . . . . ?
C121 N5 C2 C1 6.3(8) . . . . ?
C121 N5 C35 C34 -172.0(5) . . . . ?
C113 C116 C108 C103 0.0 . . . . ?
C59 C60 C61 C62 -3.0(10) . . . . ?
C59 C60 C61 C65 163.3(7) . . . . ?
C59 C60 C61 C110 -167.6(8) . . . . ?
C59 B034 C83 C88 83.5(4) . . . . ?
C59 B034 C83 C84 -97.9(4) . . . . ?
C59 B034 C111 C109 86.9(5) . . . . ?
C59 B034 C111 C114 -95.4(5) . . . . ?
C60 C59 C64 C63 -0.7(7) . . . . ?
C60 C59 B034 C68 12.7(7) . . . . ?
C60 C59 B034 C75 131.2(5) . . . . ?
C60 C59 B034 C83 -102.1(6) . . . . ?
C60 C59 B034 C111 -118.2(6) . . . . ?
C60 C61 C62 C63 1.6(9) . . . . ?
C60 C61 C65 F4 74.5(9) . . . . ?
C60 C61 C65 F5 -162.6(8) . . . . ?
C60 C61 C65 F6 -31.4(13) . . . . ?
C60 C61 C110 F25 59.4(13) . . . . ?
C60 C61 C110 F29 -179.2(9) . . . . ?
C60 C61 C110 F30 -51.1(13) . . . . ?
C61 C62 C63 C64 0.2(7) . . . . ?
C61 C62 C63 C66 177.0(5) . . . . ?
C62 C61 C65 F4 -118.8(8) . . . . ?
C62 C61 C65 F5 4.2(12) . . . . ?
C62 C61 C65 F6 135.3(9) . . . . ?
C62 C61 C110 F25 -105.6(11) . . . . ?
C62 C61 C110 F29 15.7(14) . . . . ?
C62 C61 C110 F30 143.8(9) . . . . ?
C62 C63 C64 C59 -0.6(6) . . . . ?
C62 C63 C66 F1 21.8(6) . . . . ?
C62 C63 C66 F2 -100.3(5) . . . . ?
C62 C63 C66 F3 141.4(4) . . . . ?
C64 C59 C60 C61 2.5(8) . . . . ?
C64 C59 B034 C68 -171.6(4) . . . . ?
C64 C59 B034 C75 -53.1(5) . . . . ?
C64 C59 B034 C83 73.6(5) . . . . ?
C64 C59 B034 C111 57.5(5) . . . . ?
C64 C63 C66 F1 -161.3(4) . . . . ?
C64 C63 C66 F2 76.6(5) . . . . ?
C64 C63 C66 F3 -41.8(5) . . . . ?
C66 C63 C64 C59 -177.4(4) . . . . ?
C67 C68 C69 C70 -3.7(6) . . . . ?
C67 C68 B034 C59 44.9(5) . . . . ?
C67 C68 B034 C75 -77.3(4) . . . . ?
C67 C68 B034 C83 157.5(4) . . . . ?
C67 C68 B034 C111 169.1(4) . . . . ?
C67 C72 C74 F16 -64.9(6) . . . . ?
C67 C72 C74 F17 176.4(4) . . . . ?
C67 C72 C74 F18 53.9(6) . . . . ?
C68 C67 C72 C71 -0.8(6) . . . . ?
C68 C67 C72 C74 176.8(4) . . . . ?
C68 C69 C70 C71 1.1(6) . . . . ?
C68 C69 C70 C73 -174.8(4) . . . . ?
C68 B034 C83 C88 -36.1(5) . . . . ?
C68 B034 C83 C84 142.5(3) . . . . ?
C68 B034 C111 C109 -41.2(6) . . . . ?
C68 B034 C111 C114 136.6(5) . . . . ?
C69 C68 B034 C59 -139.9(4) . . . . ?
C69 C68 B034 C75 97.9(4) . . . . ?
C69 C68 B034 C83 -27.2(5) . . . . ?
C69 C68 B034 C111 -15.6(6) . . . . ?
C69 C70 C71 C72 1.8(6) . . . . ?
C69 C70 C73 F13 80.1(5) . . . . ?
C69 C70 C73 F14 -40.6(6) . . . . ?
C69 C70 C73 F15 -162.0(4) . . . . ?
C70 C71 C72 C67 -2.0(6) . . . . ?
C70 C71 C72 C74 -179.6(4) . . . . ?
C71 C70 C73 F13 -95.8(5) . . . . ?
C71 C70 C73 F14 143.5(4) . . . . ?
C71 C70 C73 F15 22.1(6) . . . . ?
C71 C72 C74 F16 112.7(5) . . . . ?
C71 C72 C74 F17 -6.0(6) . . . . ?
C71 C72 C74 F18 -128.5(5) . . . . ?
C72 C67 C68 C69 3.6(6) . . . . ?
C72 C67 C68 B034 179.1(4) . . . . ?
C73 C70 C71 C72 177.7(4) . . . . ?
C75 C76 C77 C78 0.1(6) . . . . ?
C75 C76 C77 C81 -177.6(4) . . . . ?
C75 B034 C83 C88 -153.5(4) . . . . ?
C75 B034 C83 C84 25.1(5) . . . . ?
C75 B034 C111 C109 -156.2(4) . . . . ?
C75 B034 C111 C114 21.5(6) . . . . ?
C76 C75 C80 C79 1.7(6) . . . . ?
C76 C75 B034 C59 -18.7(6) . . . . ?
C76 C75 B034 C68 104.7(4) . . . . ?
C76 C75 B034 C83 -137.2(4) . . . . ?
C76 C75 B034 C111 -131.2(4) . . . . ?
C76 C77 C78 C79 1.0(6) . . . . ?
C76 C77 C81 F22 122.1(5) . . . . ?
C76 C77 C81 F23 -1.9(8) . . . . ?
C76 C77 C81 F24 -123.6(5) . . . . ?
C76 C77 C81 F31 31.1(8) . . . . ?
C76 C77 C81 F33 -147.5(6) . . . . ?
C76 C77 C81 F34 -52.7(6) . . . . ?
C77 C78 C79 C80 -0.7(6) . . . . ?
C77 C78 C79 C82 179.5(4) . . . . ?
C78 C77 C81 F22 -55.7(6) . . . . ?
C78 C77 C81 F23 -179.7(6) . . . . ?
C78 C77 C81 F24 58.6(7) . . . . ?
C78 C77 C81 F31 -146.7(6) . . . . ?
C78 C77 C81 F33 34.7(8) . . . . ?
C78 C77 C81 F34 129.6(5) . . . . ?
C78 C79 C80 C75 -0.7(6) . . . . ?
C78 C79 C82 F19 174.9(4) . . . . ?
C78 C79 C82 F20 53.3(5) . . . . ?
C78 C79 C82 F21 -67.3(5) . . . . ?
C80 C75 C76 C77 -1.4(6) . . . . ?
C80 C75 B034 C59 166.4(4) . . . . ?
C80 C75 B034 C68 -70.2(5) . . . . ?
C80 C75 B034 C83 47.9(6) . . . . ?
C80 C75 B034 C111 53.9(5) . . . . ?
C80 C79 C82 F19 -4.8(6) . . . . ?
C80 C79 C82 F20 -126.4(4) . . . . ?
C80 C79 C82 F21 113.0(5) . . . . ?
C81 C77 C78 C79 178.7(4) . . . . ?
C82 C79 C80 C75 179.0(4) . . . . ?
B034 C59 C60 C61 178.3(5) . . . . ?
B034 C59 C64 C63 -176.8(4) . . . . ?
B034 C68 C69 C70 -179.3(4) . . . . ?
B034 C75 C76 C77 -176.6(4) . . . . ?
B034 C75 C80 C79 177.0(4) . . . . ?
B034 C83 C88 C87 178.6(5) . . . . ?
B034 C83 C84 C85 -178.6(4) . . . . ?
B034 C111 C109 C120 177.9(6) . . . . ?
B034 C111 C114 C112 -177.6(6) . . . . ?
C65 C61 C62 C63 -165.0(6) . . . . ?
C83 C88 C87 C86 0.0 . . . . ?
C83 C88 C87 C90 -177.5(6) . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C88 C87 C90 F10 175.7(5) . . . . ?
C88 C87 C90 F11 65.2(8) . . . . ?
C88 C87 C90 F12 -60.4(9) . . . . ?
C87 C86 C85 C84 0.0 . . . . ?
C87 C86 C85 C89 176.2(6) . . . . ?
C86 C87 C90 F10 -1.7(10) . . . . ?
C86 C87 C90 F11 -112.2(7) . . . . ?
C86 C87 C90 F12 122.2(7) . . . . ?
C86 C85 C84 C83 0.0 . . . . ?
C86 C85 C89 F7 -86.3(9) . . . . ?
C86 C85 C89 F8 151.0(6) . . . . ?
C86 C85 C89 F9 36.2(9) . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C84 C85 C89 F7 89.8(9) . . . . ?
C84 C85 C89 F8 -32.9(8) . . . . ?
C84 C85 C89 F9 -147.7(6) . . . . ?
C89 C85 C84 C83 -176.0(6) . . . . ?
C90 C87 C86 C85 177.3(7) . . . . ?
F26 C105 C112 C117 137.3(8) . . . . ?
F26 C105 C112 C114 -51.0(12) . . . . ?
F27 C104 C120 C109 124.6(11) . . . . ?
F27 C104 C120 C117 -49.8(13) . . . . ?
F28 C105 C112 C117 -89.0(13) . . . . ?
F28 C105 C112 C114 82.7(13) . . . . ?
F32 C104 C120 C109 10.6(17) . . . . ?
F32 C104 C120 C117 -163.8(10) . . . . ?
F35 C104 C120 C109 -114.1(12) . . . . ?
F35 C104 C120 C117 71.5(13) . . . . ?
F36 C105 C112 C117 33.7(14) . . . . ?
F36 C105 C112 C114 -154.6(8) . . . . ?
C104 C120 C117 C112 175.0(9) . . . . ?
C105 C112 C114 C111 -172.0(9) . . . . ?
C110 C61 C62 C63 166.3(8) . . . . ?
C111 C109 C120 C104 -174.0(11) . . . . ?
C111 C109 C120 C117 0.0 . . . . ?
C109 C111 C114 C112 0.0 . . . . ?
C109 C120 C117 C112 0.0 . . . . ?
C120 C117 C112 C105 171.4(10) . . . . ?
C120 C117 C112 C114 0.0 . . . . ?
C117 C112 C114 C111 0.0 . . . . ?
C114 C111 C109 C120 0.0 . . . . ?


_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 2.117
_oxdiff_exptl_absorpt_empirical_full_min 0.522
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2215141'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H96 N4 O4 P2 Si, C32 H12 B F24'
_chemical_formula_sum            'C100 H108 B F24 N4 O4 P2 Si'
_chemical_formula_weight         1986.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4882(6)
_cell_length_b                   17.4109(7)
_cell_length_c                   22.7720(9)
_cell_angle_alpha                87.067(2)
_cell_angle_beta                 73.300(2)
_cell_angle_gamma                89.995(2)
_cell_volume                     5115.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      59.26
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6671
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1289 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8876.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2066
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            157333
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         1.171
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17641
_reflns_number_total             22499
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.311
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1275
_refine_ls_number_reflns         22499
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0638
_refine_ls_restrained_S_all      1.299
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0918P)²+4.0687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1867
_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. Rigid bond restraints
 F13, C99, F11, C75, F12, C75, F10, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28)
\\sim Ueq, Uanis(F29) \\sim Ueq, Uanis(F24) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(F11) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4. Others
 Sof(F27)=Sof(F29)=Sof(F25)=1-FVAR(1)
 Sof(F28)=Sof(F26)=Sof(F24)=FVAR(1)
 Sof(F21)=1-FVAR(2)
 Sof(F22)=FVAR(2)
 Sof(F23)=1-FVAR(3)
 Sof(F20)=FVAR(3)
 Sof(F8A)=1-FVAR(4)
 Sof(F8)=FVAR(4)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C67(H67), C55(H55), C26(H26), C38(H38), C29(H29), C64(H64), C52(H52),
 C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C44(H44A,H44B), C17(H17A,H17B), C18(H18A,H18B), C15(H15A,
 H15B), C12(H12A,H12B)
5.c Aromatic/amide H refined with riding coordinates:
 C82(H82), C98(H98), C86(H86), C88(H88), C59(H59), C90(H90), C21(H21),
 C78(H78), C70(H70), C94(H94), C23(H23), C60(H60), C80(H80), C74(H74), C22(H22),
  C35(H35), C33(H33), C96(H96), C61(H61), C47(H47), C49(H49), C72(H72),
 C34(H34), C48(H48)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C66(H66A,H66B,H66C), C54(H54A,H54B,H54C), C68(H68A,H68B,
 H68C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C56(H56A,H56B,H56C), C8(H8A,H8B,
 H8C), C25(H25A,H25B,H25C), C51(H51A,H51B,H51C), C30(H30A,H30B,H30C), C53(H53A,
 H53B,H53C), C27(H27A,H27B,H27C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C),
 C37(H37A,H37B,H37C), C16(H16A,H16B,H16C), C28(H28A,H28B,H28C), C40(H40A,H40B,
 H40C), C42(H42A,H42B,H42C), C13(H13A,H13B,H13C)
;
_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
P2 P 0.35333(4) 0.23796(3) 0.70461(3) 0.02528(13) Uani 1 1 d . . . . .
P1 P 0.12179(4) 0.29117(3) 0.71693(3) 0.02795(13) Uani 1 1 d . . . . .
Si1 Si -0.04480(5) 0.26518(4) 0.85735(3) 0.03288(15) Uani 1 1 d . . . . .
O2 O 0.17130(13) 0.47670(9) 0.74837(8) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.32405(12) 0.38953(9) 0.87032(7) 0.0333(3) Uani 1 1 d . . . . .
O4 O 0.16625(13) 0.42806(10) 0.86839(8) 0.0361(4) Uani 1 1 d . . . . .
F19 F 0.20820(15) -0.03455(10) 0.38546(8) 0.0606(5) Uani 1 1 d . . . . .
F4 F 0.22051(15) 0.53946(9) 0.27710(8) 0.0573(4) Uani 1 1 d . . . . .
F6 F 0.21470(16) 0.44529(10) 0.34171(8) 0.0593(5) Uani 1 1 d . . . . .
F5 F 0.07515(13) 0.48889(11) 0.32675(9) 0.0622(5) Uani 1 1 d . . . . .
O1 O 0.00998(12) 0.42916(10) 0.79241(8) 0.0381(4) Uani 1 1 d . . . . .
F3 F -0.16564(14) 0.21580(12) 0.35895(9) 0.0643(5) Uani 1 1 d . . . . .
F1 F -0.16812(13) 0.18324(13) 0.45126(9) 0.0720(6) Uani 1 1 d . . . . .
N3 N 0.46019(13) 0.21976(10) 0.80630(8) 0.0272(4) Uani 1 1 d . . . . .
F15 F 0.30732(19) -0.09092(11) 0.12092(9) 0.0742(6) Uani 1 1 d . . . . .
F7 F 0.23035(18) 0.40244(14) 0.04268(8) 0.0776(6) Uani 1 1 d . . . . .
F2 F -0.09591(15) 0.28803(11) 0.40915(11) 0.0733(6) Uani 1 1 d . . . . .
N2 N 0.15888(14) 0.17131(11) 0.61750(8) 0.0297(4) Uani 1 1 d . . . . .
N4 N 0.50787(13) 0.34119(10) 0.78291(8) 0.0265(4) Uani 1 1 d . . . . .
N1 N 0.32810(14) 0.19599(11) 0.57865(9) 0.0311(4) Uani 1 1 d . . . . .
F14 F 0.2993(2) -0.05626(12) 0.03244(9) 0.0818(7) Uani 1 1 d . . . . .
F17 F -0.09231(15) 0.12700(15) 0.15252(11) 0.0805(6) Uani 1 1 d . . . . .
F8 F 0.1562(4) 0.49731(17) 0.07975(14) 0.0499(11) Uiso 0.654(12) 1 d . . P A 1
F9 F 0.07169(19) 0.38551(16) 0.08002(11) 0.0926(7) Uani 1 1 d . U . . .
F20 F 0.05299(18) -0.04341(14) 0.43648(11) 0.0510(8) Uiso 0.712(5) 1 d . . P B
1
C3 C 0.33658(15) 0.29821(12) 0.76798(9) 0.0243(4) Uani 1 1 d . . . . .
C5 C 0.25545(16) 0.34629(12) 0.79254(10) 0.0253(4) Uani 1 1 d . . . . .
C4 C 0.43146(16) 0.28954(12) 0.78925(9) 0.0249(4) Uani 1 1 d . . . . .
C7 C 0.08895(16) 0.27364(13) 0.80108(10) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.1332 0.2317 0.8109 0.035 Uiso 1 1 calc R U . . .
F16 F -0.00579(19) 0.17696(16) 0.06804(13) 0.1009(8) Uani 1 1 d . U . . .
C14 C 0.25462(16) 0.39007(12) 0.84669(10) 0.0285(4) Uani 1 1 d . . . . .
C57 C 0.39727(17) 0.15204(13) 0.83339(10) 0.0291(4) Uani 1 1 d . . . . .
C6 C 0.15569(16) 0.34607(12) 0.77699(10) 0.0274(4) Uani 1 1 d . . . . .
F13 F 0.41387(18) -0.00795(14) 0.06802(13) 0.0962(7) Uani 1 1 d . U . . .
C58 C 0.41776(17) 0.08286(13) 0.80349(11) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.24227(16) 0.20587(12) 0.62775(10) 0.0271(4) Uani 1 1 d . . . . .
C45 C 0.51006(17) 0.42444(12) 0.77547(11) 0.0300(5) Uani 1 1 d . . . . .
C19 C 0.06095(17) 0.14895(13) 0.66055(10) 0.0306(5) Uani 1 1 d . . . . .
C87 C 0.16875(17) 0.39368(13) 0.14940(11) 0.0325(5) Uani 1 1 d . . . . .
C89 C 0.18133(17) 0.41744(13) 0.24891(11) 0.0310(5) Uani 1 1 d . . . . .
C1 C 0.24088(16) 0.24356(12) 0.68154(10) 0.0267(4) Uani 1 1 d . . . . .
C11 C 0.10271(17) 0.42099(13) 0.77561(10) 0.0306(5) Uani 1 1 d . . . . .
C67 C 0.49606(18) 0.07572(14) 0.74145(11) 0.0348(5) Uani 1 1 d . . . . .
H67 H 0.5195 0.1286 0.7237 0.042 Uiso 1 1 calc R U . . .
C31 C 0.40192(18) 0.25566(14) 0.54726(10) 0.0334(5) Uani 1 1 d . . . . .
C43 C 0.60372(17) 0.30129(13) 0.78466(12) 0.0330(5) Uani 1 1 d . . . . .
H43A H 0.6429 0.3302 0.8073 0.040 Uiso 1 1 calc R U . . .
H43B H 0.6489 0.2932 0.7428 0.040 Uiso 1 1 calc R U . . .
C85 C 0.20837(17) 0.28735(13) 0.21219(11) 0.0314(5) Uani 1 1 d . . . . .
F18 F -0.0424(2) 0.05595(19) 0.07901(14) 0.1110(10) Uani 1 1 d . . . . .
C82 C 0.05911(19) 0.20158(14) 0.31904(11) 0.0352(5) Uani 1 1 d . . . . .
H82 H 0.0401 0.2450 0.2979 0.042 Uiso 1 1 calc R U . . .
C62 C 0.33046(19) 0.15447(14) 0.89356(11) 0.0357(5) Uani 1 1 d . . . . .
C50 C 0.51873(18) 0.46588(14) 0.82553(12) 0.0367(5) Uani 1 1 d . . . . .
C93 C 0.20643(19) 0.14037(13) 0.17675(11) 0.0337(5) Uani 1 1 d . . . . .
C98 C 0.2704(2) 0.08137(13) 0.14954(11) 0.0360(5) Uani 1 1 d . . . . .
H98 H 0.3342 0.0739 0.1587 0.043 Uiso 1 1 calc R U . . .
C20 C -0.02844(18) 0.18653(14) 0.65462(11) 0.0343(5) Uani 1 1 d . . . . .
C86 C 0.19212(18) 0.31652(13) 0.15791(11) 0.0324(5) Uani 1 1 d . . . . .
H86 H 0.1970 0.2830 0.1256 0.039 Uiso 1 1 calc R U . . .
C88 C 0.16158(17) 0.44482(13) 0.19492(11) 0.0322(5) Uani 1 1 d . . . . .
H88 H 0.1438 0.4970 0.1895 0.039 Uiso 1 1 calc R U . . .
C77 C 0.15427(19) 0.16713(13) 0.29313(11) 0.0337(5) Uani 1 1 d . . . . .
C59 C 0.3669(2) 0.01642(14) 0.83451(12) 0.0374(5) Uani 1 1 d . . . . .
H59 H 0.3804 -0.0312 0.8154 0.045 Uiso 1 1 calc R U . . .
C46 C 0.51387(18) 0.46012(13) 0.71887(12) 0.0345(5) Uani 1 1 d . . . . .
C90 C 0.20456(18) 0.34095(13) 0.25693(11) 0.0327(5) Uani 1 1 d . . . . .
H90 H 0.2185 0.3240 0.2940 0.039 Uiso 1 1 calc R U . . .
C21 C -0.12357(18) 0.15695(16) 0.69143(12) 0.0412(6) Uani 1 1 d . . . . .
H21 H -0.1856 0.1805 0.6885 0.049 Uiso 1 1 calc R U . . .
C79 C 0.1091(2) 0.07617(14) 0.38221(11) 0.0379(5) Uani 1 1 d . . . . .
C24 C 0.05689(18) 0.08529(14) 0.70122(11) 0.0356(5) Uani 1 1 d . . . . .
C69 C 0.35416(19) 0.19639(13) 0.22463(11) 0.0340(5) Uani 1 1 d . . . . .
F11 F 0.4695(2) 0.1515(2) 0.37465(13) 0.1120(8) Uani 1 1 d . U . . .
C78 C 0.1757(2) 0.10248(13) 0.32598(11) 0.0361(5) Uani 1 1 d . . . . .
H78 H 0.2379 0.0755 0.3094 0.043 Uiso 1 1 calc R U . . .
C81 C -0.00905(19) 0.17460(14) 0.37490(11) 0.0369(5) Uani 1 1 d . . . . .
C36 C 0.50781(18) 0.24013(15) 0.53749(11) 0.0364(5) Uani 1 1 d . . . . .
C55 C 0.51780(19) 0.41601(14) 0.66283(11) 0.0366(5) Uani 1 1 d . . . . .
H55 H 0.5086 0.3602 0.6761 0.044 Uiso 1 1 calc R U . . .
C70 C 0.4313(2) 0.20607(14) 0.16855(12) 0.0399(5) Uani 1 1 d . . . . .
H70 H 0.4116 0.2090 0.1317 0.048 Uiso 1 1 calc R U . . .
C44 C 0.56180(18) 0.22580(13) 0.81848(12) 0.0350(5) Uani 1 1 d . . . . .
H44A H 0.6069 0.1825 0.8018 0.042 Uiso 1 1 calc R U . . .
H44B H 0.5539 0.2275 0.8630 0.042 Uiso 1 1 calc R U . . .
C91 C 0.1731(2) 0.47178(14) 0.29846(12) 0.0386(5) Uani 1 1 d . . . . .
C32 C 0.3691(2) 0.32158(16) 0.52016(12) 0.0407(6) Uani 1 1 d . . . . .
C26 C -0.02442(19) 0.25485(15) 0.60992(12) 0.0386(5) Uani 1 1 d . . . . .
H26 H 0.0490 0.2739 0.5951 0.046 Uiso 1 1 calc R U . . .
C97 C 0.2438(2) 0.03262(14) 0.10906(11) 0.0406(6) Uani 1 1 d . . . . .
C94 C 0.1122(2) 0.14683(14) 0.16188(12) 0.0389(5) Uani 1 1 d . . . . .
H94 H 0.0648 0.1850 0.1805 0.047 Uiso 1 1 calc R U . . .
C17 C 0.18608(19) 0.13745(17) 0.55704(11) 0.0408(6) Uani 1 1 d . . . . .
H17A H 0.1612 0.1694 0.5271 0.049 Uiso 1 1 calc R U . . .
H17B H 0.1573 0.0846 0.5600 0.049 Uiso 1 1 calc R U . . .
C38 C 0.54473(19) 0.16819(16) 0.56446(13) 0.0416(6) Uani 1 1 d . . . . .
H38 H 0.4842 0.1450 0.5970 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0409(2) 0.05913(16) 0.73742(12) 0.0426(6) Uani 1 1 d . . . . .
H23 H -0.0461 0.0166 0.7660 0.051 Uiso 1 1 calc R U . . .
C60 C 0.2975(2) 0.01814(15) 0.89221(13) 0.0447(6) Uani 1 1 d . . . . .
H60 H 0.2626 -0.0276 0.9122 0.054 Uiso 1 1 calc R U . . .
C80 C 0.0157(2) 0.11216(14) 0.40739(11) 0.0389(5) Uani 1 1 d . . . . .
H80 H -0.0298 0.0943 0.4458 0.047 Uiso 1 1 calc R U . . .
C74 C 0.3888(2) 0.19464(14) 0.27712(13) 0.0397(5) Uani 1 1 d . . . . .
H74 H 0.3393 0.1896 0.3164 0.048 Uiso 1 1 calc R U . . .
C22 C -0.1294(2) 0.09435(17) 0.73197(13) 0.0452(6) Uani 1 1 d . . . . .
H22 H -0.1952 0.0754 0.7564 0.054 Uiso 1 1 calc R U . . .
F12 F 0.6186(2) 0.1776(2) 0.32547(15) 0.1162(8) Uani 1 1 d . U . . .
C10 C -0.0576(2) 0.32620(16) 0.92379(13) 0.0441(6) Uani 1 1 d . . . . .
H10A H -0.0048 0.3120 0.9441 0.066 Uiso 1 1 calc R U . . .
H10B H -0.1265 0.3183 0.9530 0.066 Uiso 1 1 calc R U . . .
H10C H -0.0482 0.3804 0.9093 0.066 Uiso 1 1 calc R U . . .
C92 C 0.1503(2) 0.41963(14) 0.09037(12) 0.0414(6) Uani 1 1 d . . . . .
C66 C 0.4506(2) 0.03552(15) 0.69672(12) 0.0432(6) Uani 1 1 d . . . . .
H66A H 0.4296 -0.0172 0.7127 0.065 Uiso 1 1 calc R U . . .
H66B H 0.5029 0.0342 0.6567 0.065 Uiso 1 1 calc R U . . .
H66C H 0.3902 0.0637 0.6921 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1522(2) 0.04337(15) 0.70712(13) 0.0400(6) Uani 1 1 d . . . . .
H29 H 0.2143 0.0707 0.6789 0.048 Uiso 1 1 calc R U . . .
C95 C 0.0861(2) 0.09993(16) 0.12132(12) 0.0438(6) Uani 1 1 d . . . . .
C64 C 0.3144(2) 0.22498(15) 0.93115(11) 0.0415(6) Uani 1 1 d . . . . .
H64 H 0.3547 0.2686 0.9047 0.050 Uiso 1 1 calc R U . . .
C35 C 0.5798(2) 0.29179(17) 0.49971(12) 0.0435(6) Uani 1 1 d . . . . .
H35 H 0.6515 0.2819 0.4920 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3033(2) 0.13733(16) 0.53974(12) 0.0410(6) Uani 1 1 d . . . . .
H18A H 0.3290 0.0862 0.5490 0.049 Uiso 1 1 calc R U . . .
H18B H 0.3339 0.1518 0.4956 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4453(2) 0.37188(18) 0.48394(12) 0.0472(6) Uani 1 1 d . . . . .
H33 H 0.4251 0.4176 0.4662 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1582(2) 0.47444(16) 0.92079(13) 0.0449(6) Uani 1 1 d . . . . .
H15A H 0.1957 0.4491 0.9478 0.054 Uiso 1 1 calc R U . . .
H15B H 0.0846 0.4781 0.9447 0.054 Uiso 1 1 calc R U . . .
C96 C 0.1517(2) 0.04169(16) 0.09447(12) 0.0458(6) Uani 1 1 d . . . . .
H96 H 0.1337 0.0090 0.0668 0.055 Uiso 1 1 calc R U . . .
C52 C 0.5226(2) 0.42911(17) 0.88668(12) 0.0424(6) Uani 1 1 d . . . . .
H52 H 0.5046 0.3733 0.8877 0.051 Uiso 1 1 calc R U . . .
C54 C 0.6244(2) 0.42652(17) 0.61536(13) 0.0459(6) Uani 1 1 d . . . . .
H54A H 0.6372 0.4812 0.6031 0.069 Uiso 1 1 calc R U . . .
H54B H 0.6259 0.3977 0.5792 0.069 Uiso 1 1 calc R U . . .
H54C H 0.6780 0.4073 0.6334 0.069 Uiso 1 1 calc R U . . .
C71 C 0.5358(2) 0.21157(16) 0.16484(15) 0.0491(7) Uani 1 1 d . . . . .
C68 C 0.5906(2) 0.03156(17) 0.74899(14) 0.0483(7) Uani 1 1 d . . . . .
H68A H 0.6150 0.0541 0.7810 0.072 Uiso 1 1 calc R U . . .
H68B H 0.6460 0.0350 0.7101 0.072 Uiso 1 1 calc R U . . .
H68C H 0.5712 -0.0225 0.7607 0.072 Uiso 1 1 calc R U . . .
C61 C 0.2791(2) 0.08677(15) 0.92065(12) 0.0444(6) Uani 1 1 d . . . . .
H61 H 0.2298 0.0879 0.9599 0.053 Uiso 1 1 calc R U . . .
C47 C 0.5194(2) 0.54050(15) 0.71362(14) 0.0459(6) Uani 1 1 d . . . . .
H47 H 0.5188 0.5665 0.6760 0.055 Uiso 1 1 calc R U . . .
C49 C 0.5268(2) 0.54566(15) 0.81676(14) 0.0469(6) Uani 1 1 d . . . . .
H49 H 0.5332 0.5754 0.8493 0.056 Uiso 1 1 calc R U . . .
C72 C 0.5677(2) 0.20799(16) 0.21757(16) 0.0527(7) Uani 1 1 d . . . . .
H72 H 0.6391 0.2110 0.2152 0.063 Uiso 1 1 calc R U . . .
C9 C -0.15113(19) 0.28431(18) 0.82170(13) 0.0459(6) Uani 1 1 d . . . . .
H9A H -0.1486 0.3386 0.8075 0.069 Uiso 1 1 calc R U . . .
H9B H -0.2180 0.2726 0.8521 0.069 Uiso 1 1 calc R U . . .
H9C H -0.1428 0.2519 0.7867 0.069 Uiso 1 1 calc R U . . .
C39 C 0.6279(2) 0.18642(18) 0.59498(14) 0.0496(7) Uani 1 1 d . . . . .
H39A H 0.6905 0.2053 0.5637 0.074 Uiso 1 1 calc R U . . .
H39B H 0.6437 0.1397 0.6163 0.074 Uiso 1 1 calc R U . . .
H39C H 0.6029 0.2259 0.6247 0.074 Uiso 1 1 calc R U . . .
C56 C 0.4306(2) 0.43820(18) 0.63521(13) 0.0488(7) Uani 1 1 d . . . . .
H56A H 0.3638 0.4306 0.6666 0.073 Uiso 1 1 calc R U . . .
H56B H 0.4330 0.4059 0.6008 0.073 Uiso 1 1 calc R U . . .
H56C H 0.4390 0.4923 0.6204 0.073 Uiso 1 1 calc R U . . .
C73 C 0.4934(2) 0.20001(15) 0.27353(15) 0.0472(6) Uani 1 1 d . . . . .
C83 C -0.1089(2) 0.21501(17) 0.39827(13) 0.0458(6) Uani 1 1 d . . . . .
C8 C -0.0548(2) 0.16246(16) 0.88657(14) 0.0474(6) Uani 1 1 d . . . . .
H8A H -0.0516 0.1291 0.8527 0.071 Uiso 1 1 calc R U . . .
H8B H -0.1206 0.1536 0.9186 0.071 Uiso 1 1 calc R U . . .
H8C H 0.0027 0.1508 0.9037 0.071 Uiso 1 1 calc R U . . .
C25 C -0.0560(2) 0.23158(19) 0.55393(14) 0.0508(7) Uani 1 1 d . . . . .
H25A H -0.0104 0.1910 0.5337 0.076 Uiso 1 1 calc R U . . .
H25B H -0.0500 0.2763 0.5251 0.076 Uiso 1 1 calc R U . . .
H25C H -0.1278 0.2125 0.5671 0.076 Uiso 1 1 calc R U . . .
C34 C 0.5490(2) 0.35717(18) 0.47321(12) 0.0475(7) Uani 1 1 d . . . . .
H34 H 0.5993 0.3919 0.4476 0.057 Uiso 1 1 calc R U . . .
C48 C 0.5257(2) 0.58233(15) 0.76186(15) 0.0515(7) Uani 1 1 d . . . . .
H48 H 0.5293 0.6369 0.7574 0.062 Uiso 1 1 calc R U . . .
C99 C 0.3162(3) -0.02945(16) 0.08236(13) 0.0518(7) Uani 1 1 d . U . . .
C12 C 0.1296(2) 0.55258(15) 0.74340(16) 0.0500(7) Uani 1 1 d . . . . .
H12A H 0.0889 0.5685 0.7843 0.060 Uiso 1 1 calc R U . . .
H12B H 0.0838 0.5527 0.7163 0.060 Uiso 1 1 calc R U . . .
F10 F 0.5156(3) 0.26723(18) 0.35370(16) 0.1337(9) Uani 1 1 d . U . . .
C41 C 0.2566(2) 0.33904(18) 0.52626(14) 0.0514(7) Uani 1 1 d . . . . .
H41 H 0.2135 0.2981 0.5546 0.062 Uiso 1 1 calc R U . . .
C51 C 0.6319(2) 0.43605(19) 0.89429(14) 0.0526(7) Uani 1 1 d . . . . .
H51A H 0.6825 0.4163 0.8584 0.079 Uiso 1 1 calc R U . . .
H51B H 0.6348 0.4061 0.9314 0.079 Uiso 1 1 calc R U . . .
H51C H 0.6479 0.4902 0.8979 0.079 Uiso 1 1 calc R U . . .
C30 C 0.1603(2) 0.04596(19) 0.77258(14) 0.0520(7) Uani 1 1 d . . . . .
H30A H 0.1712 0.0993 0.7814 0.078 Uiso 1 1 calc R U . . .
H30B H 0.2187 0.0148 0.7767 0.078 Uiso 1 1 calc R U . . .
H30C H 0.0962 0.0254 0.8016 0.078 Uiso 1 1 calc R U . . .
F28 F 0.5836(4) 0.1940(4) 0.0562(3) 0.0883(17) Uani 0.531(8) 1 d . U P C 1
C84 C 0.1360(3) 0.00906(16) 0.41681(12) 0.0518(7) Uani 1 1 d . . . . .
C53 C 0.4461(2) 0.4650(2) 0.94155(14) 0.0584(8) Uani 1 1 d . . . . .
H53A H 0.4645 0.5193 0.9423 0.088 Uiso 1 1 calc R U . . .
H53B H 0.4491 0.4377 0.9797 0.088 Uiso 1 1 calc R U . . .
H53C H 0.3758 0.4609 0.9377 0.088 Uiso 1 1 calc R U . . .
C27 C -0.0910(2) 0.32132(17) 0.63981(15) 0.0517(7) Uani 1 1 d . . . . .
H27A H -0.1642 0.3056 0.6520 0.078 Uiso 1 1 calc R U . . .
H27B H -0.0802 0.3658 0.6104 0.078 Uiso 1 1 calc R U . . .
H27C H -0.0713 0.3352 0.6762 0.078 Uiso 1 1 calc R U . . .
C63 C 0.2001(2) 0.24727(18) 0.95079(14) 0.0556(8) Uani 1 1 d . . . . .
H63A H 0.1755 0.2546 0.9144 0.083 Uiso 1 1 calc R U . . .
H63B H 0.1924 0.2952 0.9723 0.083 Uiso 1 1 calc R U . . .
H63C H 0.1592 0.2063 0.9782 0.083 Uiso 1 1 calc R U . . .
C65 C 0.3553(3) 0.21260(19) 0.98705(14) 0.0625(9) Uani 1 1 d . . . . .
H65A H 0.3127 0.1734 1.0156 0.094 Uiso 1 1 calc R U . . .
H65B H 0.3522 0.2610 1.0076 0.094 Uiso 1 1 calc R U . . .
H65C H 0.4271 0.1955 0.9736 0.094 Uiso 1 1 calc R U . . .
C37 C 0.5821(2) 0.10872(19) 0.51607(17) 0.0602(8) Uani 1 1 d . . . . .
H37A H 0.5261 0.0963 0.4985 0.090 Uiso 1 1 calc R U . . .
H37B H 0.6025 0.0620 0.5352 0.090 Uiso 1 1 calc R U . . .
H37C H 0.6416 0.1298 0.4835 0.090 Uiso 1 1 calc R U . . .
B1 B 0.2321(2) 0.19693(15) 0.22611(12) 0.0331(5) Uani 1 1 d . . . . .
C100 C -0.0128(3) 0.1144(2) 0.10468(15) 0.0597(8) Uani 1 1 d . . . . .
C75 C 0.5245(3) 0.2007(2) 0.3308(2) 0.0701(8) Uani 1 1 d . U . . .
F26 F 0.6359(5) 0.2938(3) 0.0882(3) 0.0907(18) Uani 0.531(8) 1 d . U P C 1
C16 C 0.2024(3) 0.55348(18) 0.90089(18) 0.0667(9) Uani 1 1 d . . . . .
H16A H 0.1635 0.5794 0.8756 0.100 Uiso 1 1 calc R U . . .
H16B H 0.2752 0.5499 0.8769 0.100 Uiso 1 1 calc R U . . .
H16C H 0.1977 0.5829 0.9371 0.100 Uiso 1 1 calc R U . . .
C28 C 0.1521(3) -0.03905(19) 0.68770(19) 0.0654(9) Uani 1 1 d . . . . .
H28A H 0.0901 -0.0664 0.7136 0.098 Uiso 1 1 calc R U . . .
H28B H 0.2140 -0.0651 0.6924 0.098 Uiso 1 1 calc R U . . .
H28C H 0.1520 -0.0387 0.6447 0.098 Uiso 1 1 calc R U . . .
F24 F 0.7039(3) 0.1887(3) 0.1015(2) 0.0840(17) Uani 0.531(8) 1 d . U P C 1
C76 C 0.6130(3) 0.2235(2) 0.10354(19) 0.0680(10) Uani 1 1 d . . . . .
C40 C 0.2345(3) 0.3349(3) 0.46447(18) 0.0776(12) Uani 1 1 d . . . . .
H40A H 0.2753 0.3746 0.4356 0.116 Uiso 1 1 calc R U . . .
H40B H 0.1606 0.3433 0.4698 0.116 Uiso 1 1 calc R U . . .
H40C H 0.2532 0.2841 0.4484 0.116 Uiso 1 1 calc R U . . .
C42 C 0.2243(3) 0.4162(2) 0.5544(2) 0.0749(11) Uani 1 1 d . . . . .
H42A H 0.2346 0.4157 0.5953 0.112 Uiso 1 1 calc R U . . .
H42B H 0.1512 0.4248 0.5578 0.112 Uiso 1 1 calc R U . . .
H42C H 0.2666 0.4575 0.5282 0.112 Uiso 1 1 calc R U . . .
C13 C 0.2205(3) 0.60642(19) 0.7167(2) 0.0837(13) Uani 1 1 d . . . . .
H13A H 0.2586 0.5910 0.6757 0.126 Uiso 1 1 calc R U . . .
H13B H 0.2663 0.6043 0.7433 0.126 Uiso 1 1 calc R U . . .
H13C H 0.1957 0.6590 0.7139 0.126 Uiso 1 1 calc R U . . .
F27 F 0.5914(5) 0.2849(4) 0.0696(3) 0.090(2) Uani 0.469(8) 1 d . U P C 2
F29 F 0.6151(5) 0.1654(4) 0.0698(3) 0.0804(18) Uani 0.469(8) 1 d . U P C 2
F25 F 0.7067(6) 0.2437(6) 0.1055(3) 0.115(3) Uani 0.469(8) 1 d . U P C 2
F22 F 0.1600(3) 0.02751(17) 0.46600(14) 0.0513(10) Uiso 0.636(7) 1 d . . P B 1
F21 F 0.2475(8) 0.0414(6) 0.4326(5) 0.125(4) Uiso 0.364(7) 1 d . . P B 2
F23 F 0.1144(5) 0.0165(3) 0.4767(2) 0.0351(15) Uiso 0.288(5) 1 d . . P B 2
F8A F 0.1084(7) 0.4874(3) 0.0898(3) 0.048(2) Uiso 0.346(12) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 C3 1.789(2) . ?
P2 C1 1.743(2) . ?
P1 C7 1.848(2) . ?
P1 C6 1.867(2) . ?
P1 C1 1.800(2) . ?
Si1 C7 1.890(2) . ?
Si1 C10 1.861(3) . ?
Si1 C9 1.862(3) . ?
Si1 C8 1.867(3) . ?
O2 C11 1.338(3) . ?
O2 C12 1.448(3) . ?
O3 C14 1.206(3) . ?
O4 C14 1.341(3) . ?
O4 C15 1.453(3) . ?
F19 C84 1.300(3) . ?
F4 C91 1.341(3) . ?
F6 C91 1.330(3) . ?
F5 C91 1.334(3) . ?
O1 C11 1.209(3) . ?
F3 C83 1.334(3) . ?
F1 C83 1.333(3) . ?
N3 C4 1.347(3) . ?
N3 C57 1.455(3) . ?
N3 C44 1.479(3) . ?
F15 C99 1.332(3) . ?
F7 C92 1.339(3) . ?
F2 C83 1.329(3) . ?
N2 C2 1.359(3) . ?
N2 C19 1.440(3) . ?
N2 C17 1.473(3) . ?
N4 C4 1.339(3) . ?
N4 C45 1.450(3) . ?
N4 C43 1.477(3) . ?
N1 C2 1.377(3) . ?
N1 C31 1.448(3) . ?
N1 C18 1.484(3) . ?
F14 C99 1.328(3) . ?
F17 C100 1.319(4) . ?
F8 C92 1.360(4) . ?
F9 C92 1.301(3) . ?
F20 C84 1.399(4) . ?
C3 C5 1.381(3) . ?
C3 C4 1.498(3) . ?
C5 C14 1.480(3) . ?
C5 C6 1.487(3) . ?
C7 H7 1.0000 . ?
C7 C6 1.532(3) . ?
F16 C100 1.324(4) . ?
C57 C58 1.402(3) . ?
C57 C62 1.410(3) . ?
C6 C11 1.491(3) . ?
F13 C99 1.313(4) . ?
C58 C67 1.512(3) . ?
C58 C59 1.395(3) . ?
C2 C1 1.414(3) . ?
C45 C50 1.412(3) . ?
C45 C46 1.389(3) . ?
C19 C20 1.409(3) . ?
C19 C24 1.398(3) . ?
C87 C86 1.396(3) . ?
C87 C88 1.383(3) . ?
C87 C92 1.484(3) . ?
C89 C88 1.392(3) . ?
C89 C90 1.383(3) . ?
C89 C91 1.489(3) . ?
C67 H67 1.0000 . ?
C67 C66 1.528(4) . ?
C67 C68 1.536(3) . ?
C31 C36 1.409(3) . ?
C31 C32 1.406(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.512(3) . ?
C85 C86 1.388(3) . ?
C85 C90 1.407(3) . ?
C85 B1 1.640(3) . ?
F18 C100 1.316(4) . ?
C82 H82 0.9500 . ?
C82 C77 1.399(3) . ?
C82 C81 1.397(3) . ?
C62 C64 1.512(4) . ?
C62 C61 1.389(3) . ?
C50 C52 1.517(4) . ?
C50 C49 1.393(4) . ?
C93 C98 1.393(3) . ?
C93 C94 1.409(4) . ?
C93 B1 1.640(4) . ?
C98 H98 0.9500 . ?
C98 C97 1.403(3) . ?
C20 C21 1.397(3) . ?
C20 C26 1.516(4) . ?
C86 H86 0.9500 . ?
C88 H88 0.9500 . ?
C77 C78 1.396(3) . ?
C77 B1 1.643(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(4) . ?
C46 C55 1.511(3) . ?
C46 C47 1.399(3) . ?
C90 H90 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C79 C78 1.391(3) . ?
C79 C80 1.389(4) . ?
C79 C84 1.479(4) . ?
C24 C23 1.401(3) . ?
C24 C29 1.514(3) . ?
C69 C70 1.399(4) . ?
C69 C74 1.402(4) . ?
C69 B1 1.637(4) . ?
F11 C75 1.329(5) . ?
C78 H78 0.9500 . ?
C81 C80 1.378(4) . ?
C81 C83 1.490(4) . ?
C36 C38 1.514(4) . ?
C36 C35 1.390(3) . ?
C55 H55 1.0000 . ?
C55 C54 1.535(4) . ?
C55 C56 1.526(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.391(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C32 C33 1.394(4) . ?
C32 C41 1.517(4) . ?
C26 H26 1.0000 . ?
C26 C25 1.529(4) . ?
C26 C27 1.529(4) . ?
C97 C96 1.382(4) . ?
C97 C99 1.489(4) . ?
C94 H94 0.9500 . ?
C94 C95 1.382(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.516(3) . ?
C38 H38 1.0000 . ?
C38 C39 1.520(4) . ?
C38 C37 1.529(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.377(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(4) . ?
C80 H80 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.393(4) . ?
C22 H22 0.9500 . ?
F12 C75 1.305(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C92 F8A 1.310(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C29 H29 1.0000 . ?
C29 C30 1.529(4) . ?
C29 C28 1.523(4) . ?
C95 C96 1.392(4) . ?
C95 C100 1.505(4) . ?
C64 H64 1.0000 . ?
C64 C63 1.533(4) . ?
C64 C65 1.532(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.381(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.495(5) . ?
C96 H96 0.9500 . ?
C52 H52 1.0000 . ?
C52 C51 1.538(4) . ?
C52 C53 1.534(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C71 C72 1.385(5) . ?
C71 C76 1.487(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C61 H61 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.371(4) . ?
C49 H49 0.9500 . ?
C49 C48 1.378(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.377(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C73 C75 1.482(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34 0.9500 . ?
C48 H48 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.505(5) . ?
F10 C75 1.286(4) . ?
C41 H41 1.0000 . ?
C41 C40 1.525(5) . ?
C41 C42 1.527(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
F28 C76 1.372(7) . ?
C84 F22 1.307(4) . ?
C84 F21 1.743(10) . ?
C84 F23 1.323(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F26 C76 1.269(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F24 C76 1.358(6) . ?
C76 F27 1.368(7) . ?
C76 F29 1.296(7) . ?
C76 F25 1.326(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P2 C3 107.33(10) . . ?
C7 P1 C6 48.71(9) . . ?
C1 P1 C7 109.03(10) . . ?
C1 P1 C6 102.58(10) . . ?
C10 Si1 C7 111.76(11) . . ?
C10 Si1 C9 110.78(13) . . ?
C10 Si1 C8 107.83(13) . . ?
C9 Si1 C7 113.78(12) . . ?
C9 Si1 C8 108.44(14) . . ?
C8 Si1 C7 103.81(11) . . ?
C11 O2 C12 116.16(19) . . ?
C14 O4 C15 117.15(18) . . ?
C4 N3 C57 129.84(18) . . ?
C4 N3 C44 109.93(17) . . ?
C57 N3 C44 116.33(17) . . ?
C2 N2 C19 129.21(18) . . ?
C2 N2 C17 111.48(18) . . ?
C19 N2 C17 117.54(18) . . ?
C4 N4 C45 131.58(18) . . ?
C4 N4 C43 109.71(17) . . ?
C45 N4 C43 118.71(17) . . ?
C2 N1 C31 125.66(19) . . ?
C2 N1 C18 108.80(18) . . ?
C31 N1 C18 116.38(18) . . ?
C5 C3 P2 128.39(16) . . ?
C5 C3 C4 124.98(19) . . ?
C4 C3 P2 106.60(14) . . ?
C3 C5 C14 120.11(18) . . ?
C3 C5 C6 124.09(19) . . ?
C14 C5 C6 114.56(18) . . ?
N3 C4 C3 120.71(18) . . ?
N4 C4 N3 110.23(18) . . ?
N4 C4 C3 127.72(18) . . ?
P1 C7 Si1 127.16(12) . . ?
P1 C7 H7 109.4 . . ?
Si1 C7 H7 109.4 . . ?
C6 C7 P1 66.31(12) . . ?
C6 C7 Si1 128.70(16) . . ?
C6 C7 H7 109.4 . . ?
O3 C14 O4 123.4(2) . . ?
O3 C14 C5 123.9(2) . . ?
O4 C14 C5 112.64(18) . . ?
C58 C57 N3 118.8(2) . . ?
C58 C57 C62 121.5(2) . . ?
C62 C57 N3 118.7(2) . . ?
C5 C6 P1 127.67(16) . . ?
C5 C6 C7 113.94(18) . . ?
C5 C6 C11 117.66(18) . . ?
C7 C6 P1 64.98(12) . . ?
C11 C6 P1 104.19(14) . . ?
C11 C6 C7 118.37(18) . . ?
C57 C58 C67 123.7(2) . . ?
C59 C58 C57 117.7(2) . . ?
C59 C58 C67 118.5(2) . . ?
N2 C2 N1 109.27(19) . . ?
N2 C2 C1 124.90(19) . . ?
N1 C2 C1 125.80(19) . . ?
C50 C45 N4 117.3(2) . . ?
C46 C45 N4 120.0(2) . . ?
C46 C45 C50 122.5(2) . . ?
C20 C19 N2 118.0(2) . . ?
C24 C19 N2 118.8(2) . . ?
C24 C19 C20 122.7(2) . . ?
C86 C87 C92 118.4(2) . . ?
C88 C87 C86 121.2(2) . . ?
C88 C87 C92 120.5(2) . . ?
C88 C89 C91 118.4(2) . . ?
C90 C89 C88 120.6(2) . . ?
C90 C89 C91 121.0(2) . . ?
P2 C1 P1 128.81(13) . . ?
C2 C1 P2 116.33(16) . . ?
C2 C1 P1 114.86(15) . . ?
O2 C11 C6 110.54(18) . . ?
O1 C11 O2 124.6(2) . . ?
O1 C11 C6 124.7(2) . . ?
C58 C67 H67 108.3 . . ?
C58 C67 C66 112.3(2) . . ?
C58 C67 C68 109.8(2) . . ?
C66 C67 H67 108.3 . . ?
C66 C67 C68 109.6(2) . . ?
C68 C67 H67 108.3 . . ?
C36 C31 N1 117.5(2) . . ?
C32 C31 N1 120.5(2) . . ?
C32 C31 C36 121.4(2) . . ?
N4 C43 H43A 111.4 . . ?
N4 C43 H43B 111.4 . . ?
N4 C43 C44 101.95(17) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C86 C85 C90 115.9(2) . . ?
C86 C85 B1 124.5(2) . . ?
C90 C85 B1 119.6(2) . . ?
C77 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C77 122.5(2) . . ?
C57 C62 C64 124.3(2) . . ?
C61 C62 C57 117.6(2) . . ?
C61 C62 C64 118.1(2) . . ?
C45 C50 C52 124.4(2) . . ?
C49 C50 C45 116.9(2) . . ?
C49 C50 C52 118.7(2) . . ?
C98 C93 C94 115.5(2) . . ?
C98 C93 B1 124.1(2) . . ?
C94 C93 B1 120.2(2) . . ?
C93 C98 H98 118.9 . . ?
C93 C98 C97 122.3(3) . . ?
C97 C98 H98 118.9 . . ?
C19 C20 C26 122.9(2) . . ?
C21 C20 C19 116.8(2) . . ?
C21 C20 C26 120.3(2) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 C87 121.9(2) . . ?
C85 C86 H86 119.0 . . ?
C87 C88 C89 117.9(2) . . ?
C87 C88 H88 121.1 . . ?
C89 C88 H88 121.1 . . ?
C82 C77 B1 122.3(2) . . ?
C78 C77 C82 115.6(2) . . ?
C78 C77 B1 122.0(2) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.7(2) . . ?
C60 C59 H59 119.2 . . ?
C45 C46 C55 123.0(2) . . ?
C45 C46 C47 117.6(2) . . ?
C47 C46 C55 119.3(2) . . ?
C89 C90 C85 122.5(2) . . ?
C89 C90 H90 118.8 . . ?
C85 C90 H90 118.8 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.3 . . ?
C78 C79 C84 120.8(2) . . ?
C80 C79 C78 121.0(2) . . ?
C80 C79 C84 118.2(2) . . ?
C19 C24 C23 117.6(2) . . ?
C19 C24 C29 123.2(2) . . ?
C23 C24 C29 119.1(2) . . ?
C70 C69 C74 115.6(2) . . ?
C70 C69 B1 119.9(2) . . ?
C74 C69 B1 124.2(2) . . ?
C77 C78 H78 118.9 . . ?
C79 C78 C77 122.2(2) . . ?
C79 C78 H78 118.9 . . ?
C82 C81 C83 118.2(2) . . ?
C80 C81 C82 120.7(2) . . ?
C80 C81 C83 121.0(2) . . ?
C31 C36 C38 122.3(2) . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C38 119.6(2) . . ?
C46 C55 H55 107.6 . . ?
C46 C55 C54 110.2(2) . . ?
C46 C55 C56 112.0(2) . . ?
C54 C55 H55 107.6 . . ?
C56 C55 H55 107.6 . . ?
C56 C55 C54 111.6(2) . . ?
C69 C70 H70 118.8 . . ?
C71 C70 C69 122.3(3) . . ?
C71 C70 H70 118.8 . . ?
N3 C44 C43 101.76(17) . . ?
N3 C44 H44A 111.4 . . ?
N3 C44 H44B 111.4 . . ?
C43 C44 H44A 111.4 . . ?
C43 C44 H44B 111.4 . . ?
H44A C44 H44B 109.3 . . ?
F4 C91 C89 112.4(2) . . ?
F6 C91 F4 105.9(2) . . ?
F6 C91 F5 106.9(2) . . ?
F6 C91 C89 113.3(2) . . ?
F5 C91 F4 105.3(2) . . ?
F5 C91 C89 112.3(2) . . ?
C31 C32 C41 123.7(2) . . ?
C33 C32 C31 117.5(2) . . ?
C33 C32 C41 118.7(2) . . ?
C20 C26 H26 107.6 . . ?
C20 C26 C25 111.3(2) . . ?
C20 C26 C27 112.6(2) . . ?
C25 C26 H26 107.6 . . ?
C25 C26 C27 110.0(2) . . ?
C27 C26 H26 107.6 . . ?
C98 C97 C99 118.9(3) . . ?
C96 C97 C98 120.6(3) . . ?
C96 C97 C99 120.5(2) . . ?
C93 C94 H94 118.7 . . ?
C95 C94 C93 122.6(3) . . ?
C95 C94 H94 118.7 . . ?
N2 C17 H17A 111.3 . . ?
N2 C17 H17B 111.3 . . ?
N2 C17 C18 102.11(18) . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C36 C38 H38 107.5 . . ?
C36 C38 C39 111.7(2) . . ?
C36 C38 C37 111.3(2) . . ?
C39 C38 H38 107.5 . . ?
C39 C38 C37 111.1(2) . . ?
C37 C38 H38 107.5 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.4(2) . . ?
C61 C60 H60 120.3 . . ?
C79 C80 H80 121.0 . . ?
C81 C80 C79 118.0(2) . . ?
C81 C80 H80 121.0 . . ?
C69 C74 H74 118.9 . . ?
C73 C74 C69 122.1(3) . . ?
C73 C74 H74 118.9 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F7 C92 F8 97.2(3) . . ?
F7 C92 C87 111.0(2) . . ?
F8 C92 C87 113.5(2) . . ?
F9 C92 F7 103.8(3) . . ?
F9 C92 F8 115.9(3) . . ?
F9 C92 C87 113.6(2) . . ?
F9 C92 F8A 92.3(4) . . ?
F8A C92 F7 118.7(4) . . ?
F8A C92 C87 115.3(3) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C24 C29 H29 107.9 . . ?
C24 C29 C30 110.4(2) . . ?
C24 C29 C28 111.1(2) . . ?
C30 C29 H29 107.9 . . ?
C28 C29 H29 107.9 . . ?
C28 C29 C30 111.4(3) . . ?
C94 C95 C96 120.6(3) . . ?
C94 C95 C100 119.1(3) . . ?
C96 C95 C100 120.2(3) . . ?
C62 C64 H64 107.9 . . ?
C62 C64 C63 111.0(2) . . ?
C62 C64 C65 111.1(2) . . ?
C63 C64 H64 107.9 . . ?
C65 C64 H64 107.9 . . ?
C65 C64 C63 110.9(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.3(2) . . ?
C34 C35 H35 119.4 . . ?
N1 C18 C17 103.39(19) . . ?
N1 C18 H18A 111.1 . . ?
N1 C18 H18B 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.0 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(3) . . ?
C34 C33 H33 119.1 . . ?
O4 C15 H15A 109.4 . . ?
O4 C15 H15B 109.4 . . ?
O4 C15 C16 111.3(2) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C97 C96 C95 118.3(2) . . ?
C97 C96 H96 120.9 . . ?
C95 C96 H96 120.9 . . ?
C50 C52 H52 108.3 . . ?
C50 C52 C51 111.0(2) . . ?
C50 C52 C53 112.6(2) . . ?
C51 C52 H52 108.3 . . ?
C53 C52 H52 108.3 . . ?
C53 C52 C51 108.2(2) . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C70 C71 C76 119.1(3) . . ?
C72 C71 C70 120.6(3) . . ?
C72 C71 C76 120.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C61 H61 119.0 . . ?
C60 C61 C62 121.9(2) . . ?
C60 C61 H61 119.0 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C50 C49 H49 119.3 . . ?
C48 C49 C50 121.4(3) . . ?
C48 C49 H49 119.3 . . ?
C71 C72 H72 120.8 . . ?
C73 C72 C71 118.4(3) . . ?
C73 C72 H72 120.8 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C74 C73 C75 119.4(3) . . ?
C72 C73 C74 120.9(3) . . ?
C72 C73 C75 119.7(3) . . ?
F3 C83 C81 112.5(2) . . ?
F1 C83 F3 106.7(2) . . ?
F1 C83 C81 112.7(2) . . ?
F2 C83 F3 106.3(2) . . ?
F2 C83 F1 105.4(2) . . ?
F2 C83 C81 112.7(2) . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C47 C48 C49 120.4(2) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
F15 C99 C97 112.5(2) . . ?
F14 C99 F15 104.7(2) . . ?
F14 C99 C97 113.0(3) . . ?
F13 C99 F15 105.5(3) . . ?
F13 C99 F14 107.6(3) . . ?
F13 C99 C97 113.0(2) . . ?
O2 C12 H12A 110.4 . . ?
O2 C12 H12B 110.4 . . ?
O2 C12 C13 106.8(2) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C32 C41 H41 107.4 . . ?
C32 C41 C40 110.6(3) . . ?
C32 C41 C42 112.3(3) . . ?
C40 C41 H41 107.4 . . ?
C40 C41 C42 111.3(3) . . ?
C42 C41 H41 107.4 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F19 C84 F20 100.9(2) . . ?
F19 C84 C79 115.8(2) . . ?
F19 C84 F22 108.4(3) . . ?
F19 C84 F21 76.3(4) . . ?
F19 C84 F23 124.4(3) . . ?
F20 C84 C79 111.1(3) . . ?
C79 C84 F21 102.3(4) . . ?
F22 C84 F20 106.5(3) . . ?
F22 C84 C79 113.2(3) . . ?
F23 C84 C79 114.6(3) . . ?
F23 C84 F21 71.6(4) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C85 B1 C93 112.4(2) . . ?
C85 B1 C77 109.04(19) . . ?
C93 B1 C77 105.10(19) . . ?
C69 B1 C85 104.66(19) . . ?
C69 B1 C93 112.99(19) . . ?
C69 B1 C77 112.8(2) . . ?
F17 C100 F16 104.3(3) . . ?
F17 C100 C95 113.2(3) . . ?
F16 C100 C95 111.9(2) . . ?
F18 C100 F17 104.7(3) . . ?
F18 C100 F16 109.0(3) . . ?
F18 C100 C95 113.2(3) . . ?
F11 C75 C73 112.9(3) . . ?
F12 C75 F11 101.5(3) . . ?
F12 C75 C73 114.5(3) . . ?
F10 C75 F11 106.7(4) . . ?
F10 C75 F12 107.5(3) . . ?
F10 C75 C73 112.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F28 C76 C71 114.5(3) . . ?
F26 C76 C71 113.2(4) . . ?
F26 C76 F28 106.3(5) . . ?
F26 C76 F24 105.7(4) . . ?
F24 C76 C71 111.9(4) . . ?
F24 C76 F28 104.4(4) . . ?
F27 C76 C71 113.2(4) . . ?
F29 C76 C71 111.8(4) . . ?
F29 C76 F27 104.3(5) . . ?
F29 C76 F25 112.1(5) . . ?
F25 C76 C71 114.2(5) . . ?
F25 C76 F27 100.3(5) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C3 C5 C14 178.19(16) . . . . ?
P2 C3 C5 C6 11.6(3) . . . . ?
P2 C3 C4 N3 -56.8(2) . . . . ?
P2 C3 C4 N4 108.6(2) . . . . ?
P1 C7 C6 C5 -122.05(18) . . . . ?
P1 C7 C6 C11 93.17(18) . . . . ?
P1 C6 C11 O2 -105.51(18) . . . . ?
P1 C6 C11 O1 69.2(3) . . . . ?
Si1 C7 C6 P1 -119.58(19) . . . . ?
Si1 C7 C6 C5 118.4(2) . . . . ?
Si1 C7 C6 C11 -26.4(3) . . . . ?
N3 C57 C58 C67 -5.4(3) . . . . ?
N3 C57 C58 C59 170.95(19) . . . . ?
N3 C57 C62 C64 3.9(3) . . . . ?
N3 C57 C62 C61 -173.7(2) . . . . ?
N2 C2 C1 P2 146.69(19) . . . . ?
N2 C2 C1 P1 -33.3(3) . . . . ?
N2 C19 C20 C21 171.7(2) . . . . ?
N2 C19 C20 C26 -7.1(3) . . . . ?
N2 C19 C24 C23 -172.4(2) . . . . ?
N2 C19 C24 C29 6.7(3) . . . . ?
N2 C17 C18 N1 -20.9(3) . . . . ?
N4 C45 C50 C52 -1.9(3) . . . . ?
N4 C45 C50 C49 176.4(2) . . . . ?
N4 C45 C46 C55 -1.1(3) . . . . ?
N4 C45 C46 C47 -177.9(2) . . . . ?
N4 C43 C44 N3 24.1(2) . . . . ?
N1 C2 C1 P2 -30.9(3) . . . . ?
N1 C2 C1 P1 149.02(19) . . . . ?
N1 C31 C36 C38 -6.8(3) . . . . ?
N1 C31 C36 C35 170.7(2) . . . . ?
N1 C31 C32 C33 -171.8(2) . . . . ?
N1 C31 C32 C41 5.8(4) . . . . ?
C3 P2 C1 P1 -6.08(18) . . . . ?
C3 P2 C1 C2 173.87(16) . . . . ?
C3 C5 C14 O3 3.4(3) . . . . ?
C3 C5 C14 O4 -173.95(19) . . . . ?
C3 C5 C6 P1 -7.0(3) . . . . ?
C3 C5 C6 C7 69.0(3) . . . . ?
C3 C5 C6 C11 -146.0(2) . . . . ?
C5 C3 C4 N3 125.3(2) . . . . ?
C5 C3 C4 N4 -69.3(3) . . . . ?
C5 C6 C11 O2 42.1(3) . . . . ?
C5 C6 C11 O1 -143.3(2) . . . . ?
C4 N3 C57 C58 123.2(2) . . . . ?
C4 N3 C57 C62 -67.7(3) . . . . ?
C4 N3 C44 C43 -19.5(2) . . . . ?
C4 N4 C45 C50 109.0(3) . . . . ?
C4 N4 C45 C46 -77.2(3) . . . . ?
C4 N4 C43 C44 -22.7(2) . . . . ?
C4 C3 C5 C14 -4.4(3) . . . . ?
C4 C3 C5 C6 -170.96(19) . . . . ?
C7 P1 C6 C5 101.9(2) . . . . ?
C7 P1 C6 C11 -115.01(18) . . . . ?
C7 P1 C1 P2 -41.65(18) . . . . ?
C7 P1 C1 C2 138.40(16) . . . . ?
C7 C6 C11 O2 -174.45(19) . . . . ?
C7 C6 C11 O1 0.2(3) . . . . ?
C14 O4 C15 C16 86.6(3) . . . . ?
C14 C5 C6 P1 -174.28(16) . . . . ?
C14 C5 C6 C7 -98.3(2) . . . . ?
C14 C5 C6 C11 46.8(3) . . . . ?
C57 N3 C4 N4 162.4(2) . . . . ?
C57 N3 C4 C3 -29.8(3) . . . . ?
C57 N3 C44 C43 -179.55(19) . . . . ?
C57 C58 C67 C66 -129.2(2) . . . . ?
C57 C58 C67 C68 108.5(3) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C57 C62 C64 C63 122.2(3) . . . . ?
C57 C62 C64 C65 -114.0(3) . . . . ?
C57 C62 C61 C60 4.6(4) . . . . ?
C6 P1 C7 Si1 121.6(2) . . . . ?
C6 P1 C1 P2 8.69(18) . . . . ?
C6 P1 C1 C2 -171.26(16) . . . . ?
C6 C5 C14 O3 171.2(2) . . . . ?
C6 C5 C14 O4 -6.2(3) . . . . ?
C58 C57 C62 C64 172.7(2) . . . . ?
C58 C57 C62 C61 -4.9(4) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C2 N2 C19 C20 114.7(3) . . . . ?
C2 N2 C19 C24 -73.0(3) . . . . ?
C2 N2 C17 C18 15.0(3) . . . . ?
C2 N1 C31 C36 130.7(2) . . . . ?
C2 N1 C31 C32 -58.2(3) . . . . ?
C2 N1 C18 C17 21.2(3) . . . . ?
C45 N4 C4 N3 -168.4(2) . . . . ?
C45 N4 C4 C3 24.9(4) . . . . ?
C45 N4 C43 C44 157.0(2) . . . . ?
C45 C50 C52 C51 108.1(3) . . . . ?
C45 C50 C52 C53 -130.4(3) . . . . ?
C45 C50 C49 C48 0.4(4) . . . . ?
C45 C46 C55 C54 -110.4(3) . . . . ?
C45 C46 C55 C56 124.7(2) . . . . ?
C45 C46 C47 C48 3.0(4) . . . . ?
C19 N2 C2 N1 162.1(2) . . . . ?
C19 N2 C2 C1 -15.8(4) . . . . ?
C19 N2 C17 C18 -151.3(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C19 C20 C26 C25 104.3(3) . . . . ?
C19 C20 C26 C27 -131.8(2) . . . . ?
C19 C24 C23 C22 1.2(4) . . . . ?
C19 C24 C29 C30 120.1(3) . . . . ?
C19 C24 C29 C28 -115.9(3) . . . . ?
C1 P2 C3 C5 -5.1(2) . . . . ?
C1 P2 C3 C4 177.14(13) . . . . ?
C1 P1 C7 Si1 -148.17(14) . . . . ?
C1 P1 C7 C6 90.21(13) . . . . ?
C1 P1 C6 C5 -2.5(2) . . . . ?
C1 P1 C6 C7 -104.39(13) . . . . ?
C1 P1 C6 C11 140.59(15) . . . . ?
C11 O2 C12 C13 175.2(3) . . . . ?
C67 C58 C59 C60 177.5(2) . . . . ?
C31 N1 C2 N2 132.8(2) . . . . ?
C31 N1 C2 C1 -49.2(3) . . . . ?
C31 N1 C18 C17 -127.7(2) . . . . ?
C31 C36 C38 C39 -132.6(2) . . . . ?
C31 C36 C38 C37 102.6(3) . . . . ?
C31 C36 C35 C34 1.1(4) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C31 C32 C41 C40 -112.9(3) . . . . ?
C31 C32 C41 C42 122.0(3) . . . . ?
C43 N4 C4 N3 11.2(2) . . . . ?
C43 N4 C4 C3 -155.5(2) . . . . ?
C43 N4 C45 C50 -70.6(3) . . . . ?
C43 N4 C45 C46 103.2(2) . . . . ?
C82 C77 C78 C79 -2.9(4) . . . . ?
C82 C77 B1 C85 24.6(3) . . . . ?
C82 C77 B1 C93 -96.1(3) . . . . ?
C82 C77 B1 C69 140.4(2) . . . . ?
C82 C81 C80 C79 -1.4(4) . . . . ?
C82 C81 C83 F3 58.1(3) . . . . ?
C82 C81 C83 F1 178.9(2) . . . . ?
C82 C81 C83 F2 -62.0(3) . . . . ?
C62 C57 C58 C67 -174.2(2) . . . . ?
C62 C57 C58 C59 2.2(3) . . . . ?
C50 C45 C46 C55 172.3(2) . . . . ?
C50 C45 C46 C47 -4.5(3) . . . . ?
C50 C49 C48 C47 -1.8(4) . . . . ?
C93 C98 C97 C96 0.1(4) . . . . ?
C93 C98 C97 C99 -179.5(2) . . . . ?
C93 C94 C95 C96 2.0(4) . . . . ?
C93 C94 C95 C100 -175.8(2) . . . . ?
C98 C93 C94 C95 -2.3(3) . . . . ?
C98 C93 B1 C85 136.3(2) . . . . ?
C98 C93 B1 C77 -105.3(2) . . . . ?
C98 C93 B1 C69 18.1(3) . . . . ?
C98 C97 C96 C95 -0.5(4) . . . . ?
C98 C97 C99 F15 80.5(3) . . . . ?
C98 C97 C99 F14 -161.3(2) . . . . ?
C98 C97 C99 F13 -38.8(4) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C19 C24 C29 178.7(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C86 C87 C88 C89 1.8(3) . . . . ?
C86 C87 C92 F7 -54.9(3) . . . . ?
C86 C87 C92 F8 -163.1(3) . . . . ?
C86 C87 C92 F9 61.7(3) . . . . ?
C86 C87 C92 F8A 166.5(5) . . . . ?
C86 C85 C90 C89 2.9(3) . . . . ?
C86 C85 B1 C93 -14.3(3) . . . . ?
C86 C85 B1 C77 -130.4(2) . . . . ?
C86 C85 B1 C69 108.7(2) . . . . ?
C88 C87 C86 C85 0.5(4) . . . . ?
C88 C87 C92 F7 125.9(3) . . . . ?
C88 C87 C92 F8 17.6(4) . . . . ?
C88 C87 C92 F9 -117.5(3) . . . . ?
C88 C87 C92 F8A -12.7(6) . . . . ?
C88 C89 C90 C85 -0.7(3) . . . . ?
C88 C89 C91 F4 -46.0(3) . . . . ?
C88 C89 C91 F6 -166.1(2) . . . . ?
C88 C89 C91 F5 72.6(3) . . . . ?
C77 C82 C81 C80 0.4(4) . . . . ?
C77 C82 C81 C83 -179.5(2) . . . . ?
C59 C58 C67 C66 54.5(3) . . . . ?
C59 C58 C67 C68 -67.8(3) . . . . ?
C59 C60 C61 C62 -1.6(4) . . . . ?
C46 C45 C50 C52 -175.5(2) . . . . ?
C46 C45 C50 C49 2.8(3) . . . . ?
C46 C47 C48 C49 0.0(4) . . . . ?
C90 C89 C88 C87 -1.7(3) . . . . ?
C90 C89 C91 F4 136.1(2) . . . . ?
C90 C89 C91 F6 16.0(3) . . . . ?
C90 C89 C91 F5 -105.2(3) . . . . ?
C90 C85 C86 C87 -2.8(3) . . . . ?
C90 C85 B1 C93 166.4(2) . . . . ?
C90 C85 B1 C77 50.3(3) . . . . ?
C90 C85 B1 C69 -70.7(3) . . . . ?
C21 C20 C26 C25 -74.4(3) . . . . ?
C21 C20 C26 C27 49.5(3) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C24 C19 C20 C26 -179.1(2) . . . . ?
C24 C23 C22 C21 -1.0(4) . . . . ?
C69 C70 C71 C72 -0.3(4) . . . . ?
C69 C70 C71 C76 -178.7(3) . . . . ?
C69 C74 C73 C72 0.6(4) . . . . ?
C69 C74 C73 C75 177.7(3) . . . . ?
C78 C77 B1 C85 -159.9(2) . . . . ?
C78 C77 B1 C93 79.5(3) . . . . ?
C78 C77 B1 C69 -44.1(3) . . . . ?
C78 C79 C80 C81 0.2(4) . . . . ?
C78 C79 C84 F19 -17.6(4) . . . . ?
C78 C79 C84 F20 -131.9(3) . . . . ?
C78 C79 C84 F22 108.4(3) . . . . ?
C78 C79 C84 F21 63.0(4) . . . . ?
C78 C79 C84 F23 138.2(4) . . . . ?
C81 C82 C77 C78 1.7(4) . . . . ?
C81 C82 C77 B1 177.5(2) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C36 C31 C32 C41 176.6(3) . . . . ?
C36 C35 C34 C33 -0.2(4) . . . . ?
C55 C46 C47 C48 -173.9(3) . . . . ?
C70 C69 C74 C73 -1.7(3) . . . . ?
C70 C69 B1 C85 -73.6(3) . . . . ?
C70 C69 B1 C93 49.0(3) . . . . ?
C70 C69 B1 C77 168.0(2) . . . . ?
C70 C71 C72 C73 -0.9(4) . . . . ?
C70 C71 C76 F28 -28.6(6) . . . . ?
C70 C71 C76 F26 93.5(5) . . . . ?
C70 C71 C76 F24 -147.1(4) . . . . ?
C70 C71 C76 F27 52.9(6) . . . . ?
C70 C71 C76 F29 -64.5(5) . . . . ?
C70 C71 C76 F25 166.8(5) . . . . ?
C44 N3 C4 N4 5.9(2) . . . . ?
C44 N3 C4 C3 173.66(19) . . . . ?
C44 N3 C57 C58 -81.5(3) . . . . ?
C44 N3 C57 C62 87.6(3) . . . . ?
C91 C89 C88 C87 -179.5(2) . . . . ?
C91 C89 C90 C85 177.1(2) . . . . ?
C32 C31 C36 C38 -177.9(2) . . . . ?
C32 C31 C36 C35 -0.4(4) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C26 C20 C21 C22 179.3(2) . . . . ?
C94 C93 C98 C97 1.2(3) . . . . ?
C94 C93 B1 C85 -47.3(3) . . . . ?
C94 C93 B1 C77 71.1(3) . . . . ?
C94 C93 B1 C69 -165.5(2) . . . . ?
C94 C95 C96 C97 -0.6(4) . . . . ?
C94 C95 C100 F17 -44.8(4) . . . . ?
C94 C95 C100 F16 72.7(4) . . . . ?
C94 C95 C100 F18 -163.7(3) . . . . ?
C17 N2 C2 N1 -2.1(3) . . . . ?
C17 N2 C2 C1 179.9(2) . . . . ?
C17 N2 C19 C20 -81.9(3) . . . . ?
C17 N2 C19 C24 90.5(3) . . . . ?
C38 C36 C35 C34 178.6(3) . . . . ?
C23 C24 C29 C30 -60.8(3) . . . . ?
C23 C24 C29 C28 63.3(3) . . . . ?
C80 C79 C78 C77 2.1(4) . . . . ?
C80 C79 C84 F19 162.5(3) . . . . ?
C80 C79 C84 F20 48.2(3) . . . . ?
C80 C79 C84 F22 -71.5(4) . . . . ?
C80 C79 C84 F21 -117.0(4) . . . . ?
C80 C79 C84 F23 -41.7(5) . . . . ?
C80 C81 C83 F3 -121.8(3) . . . . ?
C80 C81 C83 F1 -1.1(4) . . . . ?
C80 C81 C83 F2 118.0(3) . . . . ?
C74 C69 C70 C71 1.6(4) . . . . ?
C74 C69 B1 C85 99.5(3) . . . . ?
C74 C69 B1 C93 -137.9(2) . . . . ?
C74 C69 B1 C77 -18.9(3) . . . . ?
C74 C73 C75 F11 40.4(4) . . . . ?
C74 C73 C75 F12 155.9(3) . . . . ?
C74 C73 C75 F10 -80.7(4) . . . . ?
C10 Si1 C7 P1 -131.16(16) . . . . ?
C10 Si1 C7 C6 -43.4(2) . . . . ?
C92 C87 C86 C85 -178.7(2) . . . . ?
C92 C87 C88 C89 -179.0(2) . . . . ?
C29 C24 C23 C22 -178.0(2) . . . . ?
C64 C62 C61 C60 -173.1(3) . . . . ?
C35 C36 C38 C39 50.0(3) . . . . ?
C35 C36 C38 C37 -74.8(3) . . . . ?
C18 N1 C2 N2 -12.5(3) . . . . ?
C18 N1 C2 C1 165.5(2) . . . . ?
C18 N1 C31 C36 -86.3(3) . . . . ?
C18 N1 C31 C32 84.8(3) . . . . ?
C33 C32 C41 C40 64.7(4) . . . . ?
C33 C32 C41 C42 -60.4(4) . . . . ?
C15 O4 C14 O3 4.0(3) . . . . ?
C15 O4 C14 C5 -178.6(2) . . . . ?
C96 C97 C99 F15 -99.1(3) . . . . ?
C96 C97 C99 F14 19.2(4) . . . . ?
C96 C97 C99 F13 141.6(3) . . . . ?
C96 C95 C100 F17 137.4(3) . . . . ?
C96 C95 C100 F16 -105.1(3) . . . . ?
C96 C95 C100 F18 18.5(4) . . . . ?
C52 C50 C49 C48 178.8(3) . . . . ?
C71 C72 C73 C74 0.8(4) . . . . ?
C71 C72 C73 C75 -176.4(3) . . . . ?
C61 C62 C64 C63 -60.3(3) . . . . ?
C61 C62 C64 C65 63.6(3) . . . . ?
C47 C46 C55 C54 66.3(3) . . . . ?
C47 C46 C55 C56 -58.6(3) . . . . ?
C49 C50 C52 C51 -70.2(3) . . . . ?
C49 C50 C52 C53 51.3(3) . . . . ?
C72 C71 C76 F28 153.1(5) . . . . ?
C72 C71 C76 F26 -84.8(6) . . . . ?
C72 C71 C76 F24 34.5(5) . . . . ?
C72 C71 C76 F27 -125.4(5) . . . . ?
C72 C71 C76 F29 117.1(5) . . . . ?
C72 C71 C76 F25 -11.6(6) . . . . ?
C72 C73 C75 F11 -142.4(3) . . . . ?
C72 C73 C75 F12 -26.9(5) . . . . ?
C72 C73 C75 F10 96.5(4) . . . . ?
C9 Si1 C7 P1 -4.8(2) . . . . ?
C9 Si1 C7 C6 83.0(2) . . . . ?
C83 C81 C80 C79 178.6(2) . . . . ?
C8 Si1 C7 P1 112.90(17) . . . . ?
C8 Si1 C7 C6 -159.3(2) . . . . ?
C99 C97 C96 C95 179.1(2) . . . . ?
C12 O2 C11 O1 4.7(3) . . . . ?
C12 O2 C11 C6 179.3(2) . . . . ?
C41 C32 C33 C34 -175.8(3) . . . . ?
C84 C79 C78 C77 -177.9(3) . . . . ?
C84 C79 C80 C81 -179.9(3) . . . . ?
B1 C85 C86 C87 177.8(2) . . . . ?
B1 C85 C90 C89 -177.6(2) . . . . ?
B1 C93 C98 C97 177.8(2) . . . . ?
B1 C93 C94 C95 -179.0(2) . . . . ?
B1 C77 C78 C79 -178.7(2) . . . . ?
B1 C69 C70 C71 175.3(2) . . . . ?
B1 C69 C74 C73 -175.1(2) . . . . ?
C100 C95 C96 C97 177.2(2) . . . . ?
C76 C71 C72 C73 177.4(3) . . . . ?

_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 -0.117 0.273 0.195 38.0 0.9 ?
2 0.000 0.500 0.500 153.5 4.5 ?
3 0.117 0.727 0.805 38.0 0.9 ?
4 0.388 0.731 0.055 11.2 0.1 ?
5 0.371 0.966 0.603 9.7 0.2 ?
6 0.408 0.357 0.075 10.2 0.3 ?
7 0.612 0.269 0.945 11.2 0.1 ?
8 0.592 0.643 0.925 10.2 0.3 ?
9 0.629 0.034 0.397 9.7 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
