# Supplementary Information (SI) 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. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2343829'
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             
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H78 N4 O P2'
_chemical_formula_sum            'C57 H78 N4 O P2'
_chemical_formula_weight         897.17
_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   27.95760(10)
_cell_length_b                   27.95760(10)
_cell_length_c                   15.51230(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12124.84(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37769
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.9300
_cell_measurement_theta_min      3.1650
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27729
_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    0.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.329
_diffrn_reflns_theta_min         3.161
_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 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00 -22.00   0.50    0.50    --    0.00   0.00 150.00   52
  2  ω      4.00  88.00   0.50    0.50    --    0.00   0.00 150.00  168
  3  ω     15.00  88.00   0.50    0.50    --    0.00  38.00-150.00  146
  4  ω    -37.00   2.00   0.50    0.50    --    0.00 -57.00   0.00   78
  5  ω     58.00 115.00   0.50    1.92    --   95.20 -45.00 -30.00  114
  6  ω      9.00  81.00   0.50    1.92    --   95.20 -77.00-120.00  144
  7  ω     79.00 140.00   0.50    1.92    --   95.20  45.00  90.00  122
  8  ω     11.00  71.00   0.50    1.92    --   95.20 -77.00 -60.00  120
  9  ω      8.00  37.00   0.50    1.92    --   95.20 -45.00 -30.00   58
 10  ω     87.00 124.00   0.50    1.92    --   95.20 -77.00 -60.00   74
 11  ω     86.00 163.00   0.50    1.92    --   95.20  30.00-180.00  154
 12  ω     76.00 102.00   0.50    1.92    --   95.20  15.00 120.00   52
 13  ω    129.00 177.00   0.50    1.92    --   95.20  15.00 120.00   96
 14  ω     84.00 125.00   0.50    1.92    --   95.20 -77.00-120.00   82
 15  ω     87.00 178.00   0.50    1.92    --   95.20  30.00 150.00  182
;
_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      0.0390085000
_diffrn_orient_matrix_UB_12      -0.0386095000
_diffrn_orient_matrix_UB_13      0.0088292000
_diffrn_orient_matrix_UB_21      -0.0259545000
_diffrn_orient_matrix_UB_22      -0.0206253000
_diffrn_orient_matrix_UB_23      0.0792980000
_diffrn_orient_matrix_UB_31      -0.0290372000
_diffrn_orient_matrix_UB_32      -0.0334194000
_diffrn_orient_matrix_UB_33      -0.0591719000
_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         0.838
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                11725
_reflns_number_total             12206
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 5105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         12206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.068
_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)+(0.0495P)²+1.1830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0904
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C41(H41), C44(H44), C53(H53), C56(H56)
1.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C32(H32A,H32B), C33(H33A,H33B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24),
 C36(H36), C37(H37), C38(H38), C48(H48), C49(H49), C50(H50)
1.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C), C57(H57A,H57B,H57C)
;
_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 0.28785(2) 0.40042(2) 0.57066(3) 0.03943(12) Uani 1 1 d . . . . .
P2 P 0.30836(2) 0.33550(2) 0.51970(3) 0.03814(12) Uani 1 1 d . . . . .
O1 O 0.32830(6) 0.25322(5) 0.58882(10) 0.0459(4) Uani 1 1 d . . . . .
N1 N 0.28890(7) 0.50998(6) 0.39742(11) 0.0424(4) Uani 1 1 d . . . . .
N2 N 0.27271(6) 0.51780(6) 0.53656(11) 0.0399(4) Uani 1 1 d . . . . .
N3 N 0.29224(6) 0.22547(6) 0.77127(11) 0.0380(4) Uani 1 1 d . . . . .
N4 N 0.29457(6) 0.29070(6) 0.85113(10) 0.0361(3) Uani 1 1 d . . . . .
C1 C 0.31153(6) 0.29229(7) 0.61194(13) 0.0334(4) Uani 1 1 d . . . . .
C2 C 0.29823(7) 0.30446(7) 0.69723(13) 0.0359(4) Uani 1 1 d . . . . .
H2 H 0.2904 0.3371 0.7072 0.043 Uiso 1 1 calc R U . . .
C3 C 0.29540(6) 0.27424(7) 0.76783(12) 0.0335(4) Uani 1 1 d . . . . .
C4 C 0.28740(8) 0.43606(7) 0.47802(14) 0.0417(4) Uani 1 1 d . . . . .
H4 H 0.2908 0.4197 0.4247 0.050 Uiso 1 1 calc R U . . .
C5 C 0.28273(7) 0.48546(7) 0.47299(13) 0.0374(4) Uani 1 1 d . . . . .
C6 C 0.29067(9) 0.56178(7) 0.41209(15) 0.0471(5) Uani 1 1 d . . . . .
H6A H 0.2719 0.5793 0.3681 0.056 Uiso 1 1 calc R U . . .
H6B H 0.3240 0.5737 0.4118 0.056 Uiso 1 1 calc R U . . .
C7 C 0.26826(9) 0.56654(7) 0.50094(15) 0.0455(5) Uani 1 1 d . . . . .
H7A H 0.2858 0.5900 0.5367 0.055 Uiso 1 1 calc R U . . .
H7B H 0.2343 0.5764 0.4968 0.055 Uiso 1 1 calc R U . . .
C8 C 0.30832(9) 0.48985(7) 0.32010(13) 0.0417(5) Uani 1 1 d . . . . .
C9 C 0.35732(9) 0.47962(8) 0.31518(14) 0.0449(5) Uani 1 1 d . . . . .
C10 C 0.37459(9) 0.46097(8) 0.23765(15) 0.0497(5) Uani 1 1 d . . . . .
H10 H 0.4077 0.4537 0.2325 0.060 Uiso 1 1 calc R U . . .
C11 C 0.34485(10) 0.45296(8) 0.16886(15) 0.0503(6) Uani 1 1 d . . . . .
H11 H 0.3573 0.4398 0.1171 0.060 Uiso 1 1 calc R U . . .
C12 C 0.29694(10) 0.46402(8) 0.17466(15) 0.0514(6) Uani 1 1 d . . . . .
H12 H 0.2766 0.4584 0.1267 0.062 Uiso 1 1 calc R U . . .
C13 C 0.27804(9) 0.48326(7) 0.24965(15) 0.0467(5) Uani 1 1 d . . . . .
C14 C 0.19485(13) 0.45411(13) 0.2738(4) 0.1201(19) Uani 1 1 d . . . . .
H14A H 0.1923 0.4340 0.2224 0.180 Uiso 1 1 calc R U . . .
H14B H 0.1629 0.4648 0.2913 0.180 Uiso 1 1 calc R U . . .
H14C H 0.2094 0.4357 0.3207 0.180 Uiso 1 1 calc R U . . .
C15 C 0.22550(10) 0.49702(10) 0.25399(19) 0.0595(6) Uani 1 1 d . . . . .
H15 H 0.2219 0.5197 0.3035 0.071 Uiso 1 1 calc R U . . .
C16 C 0.20965(18) 0.52343(18) 0.1743(3) 0.1153(16) Uani 1 1 d . . . . .
H16A H 0.2306 0.5511 0.1649 0.173 Uiso 1 1 calc R U . . .
H16B H 0.1766 0.5344 0.1818 0.173 Uiso 1 1 calc R U . . .
H16C H 0.2115 0.5020 0.1244 0.173 Uiso 1 1 calc R U . . .
C17 C 0.42894(13) 0.52606(19) 0.3629(2) 0.1030(14) Uani 1 1 d . . . . .
H17A H 0.4487 0.5136 0.3159 0.155 Uiso 1 1 calc R U . . .
H17B H 0.4493 0.5335 0.4126 0.155 Uiso 1 1 calc R U . . .
H17C H 0.4125 0.5551 0.3438 0.155 Uiso 1 1 calc R U . . .
C18 C 0.39201(10) 0.48853(12) 0.38872(17) 0.0639(7) Uani 1 1 d . . . . .
H18 H 0.3733 0.5016 0.4384 0.077 Uiso 1 1 calc R U . . .
C19 C 0.41470(17) 0.44033(18) 0.4178(2) 0.1113(16) Uani 1 1 d . . . . .
H19A H 0.3894 0.4167 0.4275 0.167 Uiso 1 1 calc R U . . .
H19B H 0.4326 0.4452 0.4714 0.167 Uiso 1 1 calc R U . . .
H19C H 0.4364 0.4287 0.3729 0.167 Uiso 1 1 calc R U . . .
C20 C 0.24987(8) 0.50836(7) 0.61720(13) 0.0383(4) Uani 1 1 d . . . . .
C21 C 0.27583(8) 0.51607(7) 0.69283(14) 0.0420(5) Uani 1 1 d . . . . .
C22 C 0.25209(9) 0.51150(8) 0.77117(15) 0.0493(5) Uani 1 1 d . . . . .
H22 H 0.2691 0.5168 0.8234 0.059 Uiso 1 1 calc R U . . .
C23 C 0.20451(10) 0.49945(8) 0.77429(16) 0.0528(6) Uani 1 1 d . . . . .
H23 H 0.1890 0.4963 0.8285 0.063 Uiso 1 1 calc R U . . .
C24 C 0.17928(9) 0.49187(8) 0.69988(16) 0.0494(5) Uani 1 1 d . . . . .
H24 H 0.1465 0.4833 0.7031 0.059 Uiso 1 1 calc R U . . .
C25 C 0.20097(8) 0.49656(7) 0.61950(15) 0.0427(5) Uani 1 1 d . . . . .
C26 C 0.15112(12) 0.43872(11) 0.5348(3) 0.0793(9) Uani 1 1 d . . . . .
H26A H 0.1773 0.4155 0.5388 0.119 Uiso 1 1 calc R U . . .
H26B H 0.1341 0.4343 0.4801 0.119 Uiso 1 1 calc R U . . .
H26C H 0.1289 0.4338 0.5829 0.119 Uiso 1 1 calc R U . . .
C27 C 0.17139(9) 0.48936(9) 0.53899(17) 0.0540(6) Uani 1 1 d . . . . .
H27 H 0.1927 0.4940 0.4880 0.065 Uiso 1 1 calc R U . . .
C28 C 0.13096(10) 0.52624(10) 0.5337(2) 0.0605(6) Uani 1 1 d . . . . .
H28A H 0.1093 0.5220 0.5827 0.091 Uiso 1 1 calc R U . . .
H28B H 0.1132 0.5218 0.4798 0.091 Uiso 1 1 calc R U . . .
H28C H 0.1445 0.5585 0.5353 0.091 Uiso 1 1 calc R U . . .
C29 C 0.35936(13) 0.49278(16) 0.7326(4) 0.1209(19) Uani 1 1 d . . . . .
H29A H 0.3459 0.4837 0.7886 0.181 Uiso 1 1 calc R U . . .
H29B H 0.3916 0.5057 0.7407 0.181 Uiso 1 1 calc R U . . .
H29C H 0.3609 0.4645 0.6953 0.181 Uiso 1 1 calc R U . . .
C30 C 0.32814(8) 0.53007(9) 0.69146(17) 0.0492(5) Uani 1 1 d . . . . .
H30 H 0.3379 0.5324 0.6296 0.059 Uiso 1 1 calc R U . . .
C31 C 0.33465(14) 0.57870(15) 0.7305(3) 0.1133(17) Uani 1 1 d . . . . .
H31A H 0.3111 0.6008 0.7061 0.170 Uiso 1 1 calc R U . . .
H31B H 0.3670 0.5904 0.7180 0.170 Uiso 1 1 calc R U . . .
H31C H 0.3302 0.5767 0.7931 0.170 Uiso 1 1 calc R U . . .
C32 C 0.29217(9) 0.20860(8) 0.86131(13) 0.0443(5) Uani 1 1 d . . . . .
H32A H 0.3239 0.1958 0.8779 0.053 Uiso 1 1 calc R U . . .
H32B H 0.2677 0.1835 0.8702 0.053 Uiso 1 1 calc R U . . .
C33 C 0.28035(8) 0.25301(8) 0.91185(13) 0.0410(4) Uani 1 1 d . . . . .
H33A H 0.2458 0.2548 0.9255 0.049 Uiso 1 1 calc R U . . .
H33B H 0.2990 0.2547 0.9660 0.049 Uiso 1 1 calc R U . . .
C34 C 0.27861(7) 0.19284(7) 0.70465(13) 0.0372(4) Uani 1 1 d . . . . .
C35 C 0.31119(8) 0.15701(7) 0.68067(14) 0.0417(5) Uani 1 1 d . . . . .
C36 C 0.29603(9) 0.12218(7) 0.62235(15) 0.0477(5) Uani 1 1 d . . . . .
H36 H 0.3175 0.0975 0.6059 0.057 Uiso 1 1 calc R U . . .
C37 C 0.25065(9) 0.12291(8) 0.58824(15) 0.0486(5) Uani 1 1 d . . . . .
H37 H 0.2409 0.0987 0.5490 0.058 Uiso 1 1 calc R U . . .
C38 C 0.21930(8) 0.15887(8) 0.61118(14) 0.0451(5) Uani 1 1 d . . . . .
H38 H 0.1882 0.1595 0.5863 0.054 Uiso 1 1 calc R U . . .
C39 C 0.23212(8) 0.19438(8) 0.66997(13) 0.0393(4) Uani 1 1 d . . . . .
C40 C 0.16878(12) 0.25210(11) 0.62069(18) 0.0690(8) Uani 1 1 d . . . . .
H40A H 0.1916 0.2635 0.5774 0.103 Uiso 1 1 calc R U . . .
H40B H 0.1488 0.2788 0.6399 0.103 Uiso 1 1 calc R U . . .
H40C H 0.1485 0.2272 0.5954 0.103 Uiso 1 1 calc R U . . .
C41 C 0.19557(8) 0.23186(8) 0.69653(15) 0.0446(5) Uani 1 1 d . . . . .
H41 H 0.2134 0.2588 0.7242 0.054 Uiso 1 1 calc R U . . .
C42 C 0.16072(10) 0.21205(11) 0.76310(17) 0.0619(7) Uani 1 1 d . . . . .
H42A H 0.1421 0.1860 0.7373 0.093 Uiso 1 1 calc R U . . .
H42B H 0.1390 0.2375 0.7820 0.093 Uiso 1 1 calc R U . . .
H42C H 0.1786 0.1999 0.8128 0.093 Uiso 1 1 calc R U . . .
C43 C 0.39827(10) 0.15258(10) 0.6435(2) 0.0692(8) Uani 1 1 d . . . . .
H43A H 0.3945 0.1221 0.6131 0.104 Uiso 1 1 calc R U . . .
H43B H 0.4306 0.1546 0.6677 0.104 Uiso 1 1 calc R U . . .
H43C H 0.3932 0.1791 0.6032 0.104 Uiso 1 1 calc R U . . .
C44 C 0.36163(8) 0.15563(8) 0.71625(17) 0.0493(5) Uani 1 1 d . . . . .
H44 H 0.3673 0.1861 0.7483 0.059 Uiso 1 1 calc R U . . .
C45 C 0.36820(10) 0.11410(9) 0.7795(2) 0.0683(8) Uani 1 1 d . . . . .
H45A H 0.3449 0.1170 0.8264 0.102 Uiso 1 1 calc R U . . .
H45B H 0.4007 0.1150 0.8033 0.102 Uiso 1 1 calc R U . . .
H45C H 0.3633 0.0837 0.7492 0.102 Uiso 1 1 calc R U . . .
C46 C 0.29315(7) 0.34000(7) 0.87717(12) 0.0361(4) Uani 1 1 d . . . . .
C47 C 0.24896(8) 0.36336(8) 0.88086(13) 0.0411(4) Uani 1 1 d . . . . .
C48 C 0.24806(9) 0.40960(8) 0.91398(15) 0.0470(5) Uani 1 1 d . . . . .
H48 H 0.2183 0.4258 0.9188 0.056 Uiso 1 1 calc R U . . .
C49 C 0.28909(10) 0.43230(8) 0.93978(14) 0.0512(5) Uani 1 1 d . . . . .
H49 H 0.2876 0.4640 0.9619 0.061 Uiso 1 1 calc R U . . .
C50 C 0.33270(9) 0.40901(9) 0.93360(14) 0.0489(5) Uani 1 1 d . . . . .
H50 H 0.3610 0.4252 0.9506 0.059 Uiso 1 1 calc R U . . .
C51 C 0.33569(8) 0.36233(8) 0.90284(13) 0.0414(4) Uani 1 1 d . . . . .
C52 C 0.40432(10) 0.34890(16) 0.80398(19) 0.0803(10) Uani 1 1 d . . . . .
H52A H 0.3829 0.3360 0.7596 0.120 Uiso 1 1 calc R U . . .
H52B H 0.4359 0.3341 0.7985 0.120 Uiso 1 1 calc R U . . .
H52C H 0.4073 0.3836 0.7966 0.120 Uiso 1 1 calc R U . . .
C53 C 0.38374(8) 0.33800(10) 0.89344(16) 0.0526(5) Uani 1 1 d . . . . .
H53 H 0.3785 0.3027 0.8975 0.063 Uiso 1 1 calc R U . . .
C54 C 0.42035(9) 0.35208(11) 0.96211(18) 0.0627(7) Uani 1 1 d . . . . .
H54A H 0.4305 0.3852 0.9527 0.094 Uiso 1 1 calc R U . . .
H54B H 0.4482 0.3308 0.9583 0.094 Uiso 1 1 calc R U . . .
H54C H 0.4058 0.3492 1.0194 0.094 Uiso 1 1 calc R U . . .
C55 C 0.18282(10) 0.36671(10) 0.77098(19) 0.0597(6) Uani 1 1 d . . . . .
H55A H 0.1730 0.3990 0.7880 0.090 Uiso 1 1 calc R U . . .
H55B H 0.1551 0.3493 0.7483 0.090 Uiso 1 1 calc R U . . .
H55C H 0.2075 0.3688 0.7264 0.090 Uiso 1 1 calc R U . . .
C56 C 0.20287(8) 0.34014(8) 0.84969(15) 0.0452(5) Uani 1 1 d . . . . .
H56 H 0.2109 0.3069 0.8309 0.054 Uiso 1 1 calc R U . . .
C57 C 0.16583(9) 0.33627(12) 0.92035(18) 0.0637(7) Uani 1 1 d . . . . .
H57A H 0.1779 0.3154 0.9662 0.095 Uiso 1 1 calc R U . . .
H57B H 0.1363 0.3228 0.8967 0.095 Uiso 1 1 calc R U . . .
H57C H 0.1593 0.3681 0.9440 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.0609(7) . ?
P1 C4 1.749(2) . ?
P2 C1 1.8747(19) . ?
O1 C1 1.242(2) . ?
N1 C5 1.369(3) . ?
N1 C6 1.467(2) . ?
N1 C8 1.432(3) . ?
N2 C5 1.367(2) . ?
N2 C7 1.476(3) . ?
N2 C20 1.429(3) . ?
N3 C3 1.368(2) . ?
N3 C32 1.474(3) . ?
N3 C34 1.430(3) . ?
N4 C3 1.372(2) . ?
N4 C33 1.468(2) . ?
N4 C46 1.437(3) . ?
C1 C2 1.416(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.520(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.402(3) . ?
C8 C13 1.394(3) . ?
C9 C10 1.397(3) . ?
C9 C18 1.518(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 C15 1.520(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.506(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.507(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.526(5) . ?
C18 H18 1.0000 . ?
C18 C19 1.556(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.396(3) . ?
C20 C25 1.407(3) . ?
C21 C22 1.391(3) . ?
C21 C30 1.514(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.393(3) . ?
C25 C27 1.511(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.526(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.502(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.500(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.505(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.404(3) . ?
C34 C39 1.407(3) . ?
C35 C36 1.395(3) . ?
C35 C44 1.515(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C41 1.520(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.505(3) . ?
C41 H41 1.0000 . ?
C41 C42 1.524(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.526(4) . ?
C44 H44 1.0000 . ?
C44 C45 1.531(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.398(3) . ?
C46 C51 1.401(3) . ?
C47 C48 1.391(3) . ?
C47 C56 1.522(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.371(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.386(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(3) . ?
C51 C53 1.513(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.533(4) . ?
C53 H53 1.0000 . ?
C53 C54 1.529(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.535(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.512(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
C4 P1 P2 100.86(7) . . ?
C1 P2 P1 106.73(6) . . ?
C5 N1 C6 111.46(16) . . ?
C5 N1 C8 124.63(16) . . ?
C8 N1 C6 120.35(16) . . ?
C5 N2 C7 110.98(17) . . ?
C5 N2 C20 126.94(16) . . ?
C20 N2 C7 117.43(16) . . ?
C3 N3 C32 110.86(17) . . ?
C3 N3 C34 128.68(17) . . ?
C34 N3 C32 118.70(16) . . ?
C3 N4 C33 111.60(16) . . ?
C3 N4 C46 125.95(16) . . ?
C46 N4 C33 120.04(16) . . ?
O1 C1 P2 111.36(14) . . ?
O1 C1 C2 125.49(18) . . ?
C2 C1 P2 123.09(14) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 C1 127.38(18) . . ?
C3 C2 H2 116.3 . . ?
N3 C3 N4 107.25(16) . . ?
N3 C3 C2 129.99(18) . . ?
N4 C3 C2 122.75(18) . . ?
P1 C4 H4 116.1 . . ?
C5 C4 P1 127.81(17) . . ?
C5 C4 H4 116.1 . . ?
N1 C5 C4 122.28(18) . . ?
N2 C5 N1 108.20(16) . . ?
N2 C5 C4 129.51(19) . . ?
N1 C6 H6A 111.3 . . ?
N1 C6 H6B 111.3 . . ?
N1 C6 C7 102.31(16) . . ?
H6A C6 H6B 109.2 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
N2 C7 C6 102.94(16) . . ?
N2 C7 H7A 111.2 . . ?
N2 C7 H7B 111.2 . . ?
C6 C7 H7A 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C9 C8 N1 119.8(2) . . ?
C13 C8 N1 118.6(2) . . ?
C13 C8 C9 121.6(2) . . ?
C8 C9 C18 123.4(2) . . ?
C10 C9 C8 117.4(2) . . ?
C10 C9 C18 119.2(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C15 121.2(2) . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 C15 120.2(2) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C13 C15 H15 106.9 . . ?
C14 C15 C13 110.9(2) . . ?
C14 C15 H15 106.9 . . ?
C14 C15 C16 113.0(4) . . ?
C16 C15 C13 111.8(3) . . ?
C16 C15 H15 106.9 . . ?
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 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C9 C18 C17 110.4(3) . . ?
C9 C18 H18 107.8 . . ?
C9 C18 C19 109.7(3) . . ?
C17 C18 H18 107.8 . . ?
C17 C18 C19 113.3(3) . . ?
C19 C18 H18 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 118.35(18) . . ?
C21 C20 C25 121.3(2) . . ?
C25 C20 N2 119.97(19) . . ?
C20 C21 C30 122.0(2) . . ?
C22 C21 C20 118.2(2) . . ?
C22 C21 C30 119.8(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.1(2) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 C27 122.8(2) . . ?
C24 C25 C20 117.9(2) . . ?
C24 C25 C27 119.3(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C26 111.2(2) . . ?
C25 C27 H27 108.1 . . ?
C25 C27 C28 111.0(2) . . ?
C26 C27 H27 108.1 . . ?
C26 C27 C28 110.4(2) . . ?
C28 C27 H27 108.1 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C21 C30 H30 107.1 . . ?
C29 C30 C21 112.1(2) . . ?
C29 C30 H30 107.1 . . ?
C31 C30 C21 110.2(2) . . ?
C31 C30 C29 112.8(3) . . ?
C31 C30 H30 107.1 . . ?
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 . . ?
N3 C32 H32A 111.1 . . ?
N3 C32 H32B 111.1 . . ?
N3 C32 C33 103.29(16) . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 H32A 111.1 . . ?
C33 C32 H32B 111.1 . . ?
N4 C33 C32 101.46(16) . . ?
N4 C33 H33A 111.5 . . ?
N4 C33 H33B 111.5 . . ?
C32 C33 H33A 111.5 . . ?
C32 C33 H33B 111.5 . . ?
H33A C33 H33B 109.3 . . ?
C35 C34 N3 118.26(19) . . ?
C35 C34 C39 121.32(19) . . ?
C39 C34 N3 120.19(18) . . ?
C34 C35 C44 121.7(2) . . ?
C36 C35 C34 118.2(2) . . ?
C36 C35 C44 120.1(2) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 C35 121.3(2) . . ?
C37 C36 H36 119.3 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C39 121.6(2) . . ?
C39 C38 H38 119.2 . . ?
C34 C39 C41 122.57(19) . . ?
C38 C39 C34 117.7(2) . . ?
C38 C39 C41 119.66(19) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C39 C41 H41 107.5 . . ?
C39 C41 C42 111.3(2) . . ?
C40 C41 C39 112.45(19) . . ?
C40 C41 H41 107.5 . . ?
C40 C41 C42 110.4(2) . . ?
C42 C41 H41 107.5 . . ?
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 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C35 C44 C43 110.9(2) . . ?
C35 C44 H44 108.0 . . ?
C35 C44 C45 111.37(18) . . ?
C43 C44 H44 108.0 . . ?
C43 C44 C45 110.5(2) . . ?
C45 C44 H44 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N4 118.94(17) . . ?
C47 C46 C51 122.02(19) . . ?
C51 C46 N4 118.93(19) . . ?
C46 C47 C56 122.40(19) . . ?
C48 C47 C46 117.7(2) . . ?
C48 C47 C56 119.9(2) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 C47 121.5(2) . . ?
C49 C48 H48 119.2 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(2) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(2) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C53 121.7(2) . . ?
C50 C51 C46 117.6(2) . . ?
C50 C51 C53 120.5(2) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C51 C53 C52 109.3(2) . . ?
C51 C53 H53 107.9 . . ?
C51 C53 C54 114.3(2) . . ?
C52 C53 H53 107.9 . . ?
C54 C53 C52 109.2(2) . . ?
C54 C53 H53 107.9 . . ?
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 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C47 C56 C55 110.81(19) . . ?
C47 C56 H56 107.4 . . ?
C55 C56 H56 107.4 . . ?
C57 C56 C47 112.3(2) . . ?
C57 C56 C55 111.2(2) . . ?
C57 C56 H56 107.4 . . ?
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 . . ?

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 P2 C1 O1 -173.26(13) . . . . ?
P1 P2 C1 C2 4.10(18) . . . . ?
P1 C4 C5 N1 171.59(18) . . . . ?
P1 C4 C5 N2 -7.2(4) . . . . ?
P2 P1 C4 C5 -170.1(2) . . . . ?
P2 C1 C2 C3 174.03(16) . . . . ?
O1 C1 C2 C3 -9.0(3) . . . . ?
N1 C6 C7 N2 19.3(2) . . . . ?
N1 C8 C9 C10 -178.67(19) . . . . ?
N1 C8 C9 C18 0.3(3) . . . . ?
N1 C8 C13 C12 179.63(19) . . . . ?
N1 C8 C13 C15 0.0(3) . . . . ?
N2 C20 C21 C22 173.64(19) . . . . ?
N2 C20 C21 C30 -5.1(3) . . . . ?
N2 C20 C25 C24 -174.37(18) . . . . ?
N2 C20 C25 C27 5.0(3) . . . . ?
N3 C32 C33 N4 -22.1(2) . . . . ?
N3 C34 C35 C36 173.34(17) . . . . ?
N3 C34 C35 C44 -6.8(3) . . . . ?
N3 C34 C39 C38 -173.97(18) . . . . ?
N3 C34 C39 C41 3.9(3) . . . . ?
N4 C46 C47 C48 174.07(18) . . . . ?
N4 C46 C47 C56 -6.4(3) . . . . ?
N4 C46 C51 C50 -175.48(18) . . . . ?
N4 C46 C51 C53 7.7(3) . . . . ?
C1 C2 C3 N3 -18.8(3) . . . . ?
C1 C2 C3 N4 162.34(19) . . . . ?
C3 N3 C32 C33 16.9(2) . . . . ?
C3 N3 C34 C35 121.9(2) . . . . ?
C3 N3 C34 C39 -63.6(3) . . . . ?
C3 N4 C33 C32 22.1(2) . . . . ?
C3 N4 C46 C47 84.0(2) . . . . ?
C3 N4 C46 C51 -99.7(2) . . . . ?
C5 N1 C6 C7 -18.4(3) . . . . ?
C5 N1 C8 C9 -72.5(3) . . . . ?
C5 N1 C8 C13 110.8(2) . . . . ?
C5 N2 C7 C6 -15.5(2) . . . . ?
C5 N2 C20 C21 116.7(2) . . . . ?
C5 N2 C20 C25 -69.9(3) . . . . ?
C6 N1 C5 N2 9.4(3) . . . . ?
C6 N1 C5 C4 -169.7(2) . . . . ?
C6 N1 C8 C9 84.3(3) . . . . ?
C6 N1 C8 C13 -92.3(3) . . . . ?
C7 N2 C5 N1 4.5(2) . . . . ?
C7 N2 C5 C4 -176.5(2) . . . . ?
C7 N2 C20 C21 -89.8(2) . . . . ?
C7 N2 C20 C25 83.6(2) . . . . ?
C8 N1 C5 N2 168.0(2) . . . . ?
C8 N1 C5 C4 -11.0(3) . . . . ?
C8 N1 C6 C7 -178.1(2) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C8 C9 C18 C17 -116.1(3) . . . . ?
C8 C9 C18 C19 118.4(3) . . . . ?
C8 C13 C15 C14 -97.6(4) . . . . ?
C8 C13 C15 C16 135.3(3) . . . . ?
C9 C8 C13 C12 3.0(3) . . . . ?
C9 C8 C13 C15 -176.6(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C9 C18 C17 62.9(3) . . . . ?
C10 C9 C18 C19 -62.6(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -1.9(3) . . . . ?
C11 C12 C13 C15 177.7(2) . . . . ?
C12 C13 C15 C14 82.8(4) . . . . ?
C12 C13 C15 C16 -44.3(4) . . . . ?
C13 C8 C9 C10 -2.1(3) . . . . ?
C13 C8 C9 C18 176.9(2) . . . . ?
C18 C9 C10 C11 -179.0(2) . . . . ?
C20 N2 C5 N1 159.4(2) . . . . ?
C20 N2 C5 C4 -21.7(4) . . . . ?
C20 N2 C7 C6 -173.06(18) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C20 C21 C30 C29 -116.7(3) . . . . ?
C20 C21 C30 C31 116.8(3) . . . . ?
C20 C25 C27 C26 119.1(3) . . . . ?
C20 C25 C27 C28 -117.6(2) . . . . ?
C21 C20 C25 C24 -1.2(3) . . . . ?
C21 C20 C25 C27 178.2(2) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C21 C30 C29 64.6(4) . . . . ?
C22 C21 C30 C31 -61.8(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C20 1.3(3) . . . . ?
C23 C24 C25 C27 -178.1(2) . . . . ?
C24 C25 C27 C26 -61.5(3) . . . . ?
C24 C25 C27 C28 61.8(3) . . . . ?
C25 C20 C21 C22 0.4(3) . . . . ?
C25 C20 C21 C30 -178.35(19) . . . . ?
C30 C21 C22 C23 179.2(2) . . . . ?
C32 N3 C3 N4 -3.5(2) . . . . ?
C32 N3 C3 C2 177.5(2) . . . . ?
C32 N3 C34 C35 -74.7(2) . . . . ?
C32 N3 C34 C39 99.8(2) . . . . ?
C33 N4 C3 N3 -12.4(2) . . . . ?
C33 N4 C3 C2 166.74(18) . . . . ?
C33 N4 C46 C47 -76.8(2) . . . . ?
C33 N4 C46 C51 99.5(2) . . . . ?
C34 N3 C3 N4 160.95(19) . . . . ?
C34 N3 C3 C2 -18.1(3) . . . . ?
C34 N3 C32 C33 -149.25(19) . . . . ?
C34 C35 C36 C37 0.7(3) . . . . ?
C34 C35 C44 C43 -127.5(2) . . . . ?
C34 C35 C44 C45 109.0(2) . . . . ?
C34 C39 C41 C40 136.4(2) . . . . ?
C34 C39 C41 C42 -99.2(2) . . . . ?
C35 C34 C39 C38 0.4(3) . . . . ?
C35 C34 C39 C41 178.21(19) . . . . ?
C35 C36 C37 C38 0.5(3) . . . . ?
C36 C35 C44 C43 52.4(3) . . . . ?
C36 C35 C44 C45 -71.2(3) . . . . ?
C36 C37 C38 C39 -1.3(3) . . . . ?
C37 C38 C39 C34 0.8(3) . . . . ?
C37 C38 C39 C41 -177.0(2) . . . . ?
C38 C39 C41 C40 -45.8(3) . . . . ?
C38 C39 C41 C42 78.6(3) . . . . ?
C39 C34 C35 C36 -1.1(3) . . . . ?
C39 C34 C35 C44 178.72(19) . . . . ?
C44 C35 C36 C37 -179.2(2) . . . . ?
C46 N4 C3 N3 -174.56(17) . . . . ?
C46 N4 C3 C2 4.5(3) . . . . ?
C46 N4 C33 C32 -174.47(17) . . . . ?
C46 C47 C48 C49 2.0(3) . . . . ?
C46 C47 C56 C55 -114.3(2) . . . . ?
C46 C47 C56 C57 120.6(2) . . . . ?
C46 C51 C53 C52 88.3(3) . . . . ?
C46 C51 C53 C54 -149.0(2) . . . . ?
C47 C46 C51 C50 0.7(3) . . . . ?
C47 C46 C51 C53 -176.1(2) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C48 C47 C56 C55 65.2(3) . . . . ?
C48 C47 C56 C57 -59.8(3) . . . . ?
C48 C49 C50 C51 -1.1(3) . . . . ?
C49 C50 C51 C46 0.9(3) . . . . ?
C49 C50 C51 C53 177.8(2) . . . . ?
C50 C51 C53 C52 -88.5(3) . . . . ?
C50 C51 C53 C54 34.2(3) . . . . ?
C51 C46 C47 C48 -2.2(3) . . . . ?
C51 C46 C47 C56 177.43(19) . . . . ?
C56 C47 C48 C49 -177.6(2) . . . . ?

_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 0.000 0.000 0.500 263.9 69.2 ?
2 0.000 0.500 -0.243 965.2 142.2 ?
3 0.500 0.000 -0.516 965.2 141.8 ?
4 0.500 0.500 0.000 263.9 69.2 ?

_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 2.254
_oxdiff_exptl_absorpt_empirical_full_min 0.401
####################################################################### 
# 
# 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_11a
_database_code_depnum_ccdc_archive 'CCDC 2343834'
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             
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H99 N5 O P2 Si2'
_chemical_formula_sum            'C64 H99 N5 O P2 Si2'
_chemical_formula_weight         1072.60
_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'
Si Si 0.2541 0.3302 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.1737(2)
_cell_length_b                   20.6058(2)
_cell_length_c                   20.9842(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6561.05(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14623
_cell_measurement_temperature    155(8)
_cell_measurement_theta_max      72.4940
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21497
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.402
_diffrn_reflns_theta_min         3.595
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      155(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00  29.00   1.00    1.50    --  -40.58   0.00-150.00  149
  2  ω    103.00 178.00   1.00    5.00    --  103.61  77.00 -30.00   75
  3  ω    103.00 178.00   1.00    5.00    --  103.61  77.00  60.00   75
  4  ω     97.00 174.00   1.00    5.00    --  103.61 125.00-150.00   77
  5  ω    122.00 178.00   1.00    5.00    --  103.61  77.00   0.00   56
  6  ω     77.00 165.00   1.00    5.00    --  103.61  61.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0305546000
_diffrn_orient_matrix_UB_12      -0.0628411000
_diffrn_orient_matrix_UB_13      0.0331162000
_diffrn_orient_matrix_UB_21      0.0624467000
_diffrn_orient_matrix_UB_22      -0.0397949000
_diffrn_orient_matrix_UB_23      -0.0427029000
_diffrn_orient_matrix_UB_31      0.0739422000
_diffrn_orient_matrix_UB_32      0.0075811000
_diffrn_orient_matrix_UB_33      0.0497292000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                11909
_reflns_number_total             12465
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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         0.873
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 5062 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         12465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+1.9180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1172
_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:
 C24(H24), C27(H27), C36(H36), C39(H39), C48(H48), C51(H51), C60(H60), C63(H63)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C19(H19), C20(H20), C21(H21), C31(H31), C32(H32), C33(H33),
 C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,
 H52B,H52C), C59(H59A,H59B,H59C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C)
;
_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 0.54804(5) 0.46625(3) 0.46868(3) 0.02599(15) Uani 1 1 d . . . . .
P2 P 0.40384(5) 0.46433(4) 0.49071(4) 0.02921(16) Uani 1 1 d . . . . .
Si1 Si 0.65940(6) 0.52112(4) 0.56809(4) 0.03340(19) Uani 1 1 d . . . . .
Si2 Si 0.56193(6) 0.39602(4) 0.60064(4) 0.03240(19) Uani 1 1 d . . . . .
O1 O 0.44006(15) 0.56347(12) 0.57149(12) 0.0386(5) Uani 1 1 d . . . . .
N1 N 0.59261(16) 0.45498(12) 0.54423(11) 0.0273(5) Uani 1 1 d . . . . .
N2 N 0.56497(17) 0.31687(12) 0.33962(11) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.60693(17) 0.41862(12) 0.32122(12) 0.0300(5) Uani 1 1 d . . . . .
N4 N 0.20618(17) 0.66608(13) 0.50412(12) 0.0288(5) Uani 1 1 d . . . . .
N5 N 0.28041(16) 0.66244(11) 0.59463(11) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.38839(18) 0.54635(13) 0.52961(14) 0.0268(6) Uani 1 1 d . . . . .
C2 C 0.31076(19) 0.57968(14) 0.50997(14) 0.0273(6) Uani 1 1 d . . . . .
H2 H 0.2826 0.5625 0.4732 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27029(17) 0.63340(13) 0.53661(13) 0.0232(5) Uani 1 1 d . . . . .
C4 C 0.55095(19) 0.38869(13) 0.42955(14) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.5345 0.3520 0.4542 0.032 Uiso 1 1 calc R U . . .
C5 C 0.57464(18) 0.37767(14) 0.36782(14) 0.0270(6) Uani 1 1 d . . . . .
C6 C 0.3637(2) 0.47838(18) 0.40799(16) 0.0396(7) Uani 1 1 d . . . . .
H6A H 0.3810 0.5220 0.3940 0.059 Uiso 1 1 calc R U . . .
H6B H 0.2994 0.4746 0.4070 0.059 Uiso 1 1 calc R U . . .
H6C H 0.3897 0.4460 0.3794 0.059 Uiso 1 1 calc R U . . .
C7 C 0.6235(2) 0.38306(16) 0.26163(15) 0.0333(6) Uani 1 1 d . . . . .
H7A H 0.6869 0.3734 0.2563 0.040 Uiso 1 1 calc R U . . .
H7B H 0.6024 0.4079 0.2242 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5701(2) 0.32116(15) 0.27094(14) 0.0323(6) Uani 1 1 d . . . . .
H8A H 0.5108 0.3249 0.2516 0.039 Uiso 1 1 calc R U . . .
H8B H 0.6007 0.2831 0.2526 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2215(3) 0.71830(18) 0.60062(17) 0.0428(8) Uani 1 1 d . . . . .
H9A H 0.2556 0.7592 0.6023 0.051 Uiso 1 1 calc R U . . .
H9B H 0.1853 0.7148 0.6397 0.051 Uiso 1 1 calc R U . . .
C10 C 0.1646(2) 0.71639(16) 0.54238(16) 0.0366(7) Uani 1 1 d . . . . .
H10A H 0.1031 0.7047 0.5532 0.044 Uiso 1 1 calc R U . . .
H10B H 0.1649 0.7587 0.5199 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5189(3) 0.31833(18) 0.5662(2) 0.0541(10) Uani 1 1 d . . . . .
H11A H 0.4655 0.3272 0.5414 0.081 Uiso 1 1 calc R U . . .
H11B H 0.5049 0.2881 0.6008 0.081 Uiso 1 1 calc R U . . .
H11C H 0.5637 0.2991 0.5384 0.081 Uiso 1 1 calc R U . . .
C12 C 0.6621(3) 0.3721(2) 0.6470(2) 0.0583(11) Uani 1 1 d . . . . .
H12A H 0.7085 0.3582 0.6175 0.087 Uiso 1 1 calc R U . . .
H12B H 0.6474 0.3364 0.6759 0.087 Uiso 1 1 calc R U . . .
H12C H 0.6830 0.4094 0.6718 0.087 Uiso 1 1 calc R U . . .
C13 C 0.4758(3) 0.4248(2) 0.6568(2) 0.0479(9) Uani 1 1 d . . . . .
H13A H 0.4954 0.4651 0.6772 0.072 Uiso 1 1 calc R U . . .
H13B H 0.4655 0.3917 0.6895 0.072 Uiso 1 1 calc R U . . .
H13C H 0.4210 0.4328 0.6334 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7798(3) 0.5001(2) 0.5656(2) 0.0554(10) Uani 1 1 d . . . . .
H14A H 0.7892 0.4579 0.5860 0.083 Uiso 1 1 calc R U . . .
H14B H 0.8136 0.5334 0.5883 0.083 Uiso 1 1 calc R U . . .
H14C H 0.7995 0.4981 0.5212 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6348(3) 0.54628(19) 0.65167(17) 0.0458(8) Uani 1 1 d . . . . .
H15A H 0.5721 0.5570 0.6555 0.069 Uiso 1 1 calc R U . . .
H15B H 0.6702 0.5844 0.6626 0.069 Uiso 1 1 calc R U . . .
H15C H 0.6490 0.5106 0.6808 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6446(3) 0.59288(18) 0.51466(18) 0.0473(9) Uani 1 1 d . . . . .
H16A H 0.6640 0.5817 0.4715 0.071 Uiso 1 1 calc R U . . .
H16B H 0.6798 0.6292 0.5307 0.071 Uiso 1 1 calc R U . . .
H16C H 0.5823 0.6053 0.5138 0.071 Uiso 1 1 calc R U . . .
C17 C 0.5258(2) 0.26185(14) 0.37088(14) 0.0291(6) Uani 1 1 d . . . . .
C18 C 0.4347(2) 0.25123(15) 0.36775(14) 0.0322(6) Uani 1 1 d . . . . .
C19 C 0.4014(3) 0.19522(17) 0.39693(17) 0.0427(8) Uani 1 1 d . . . . .
H19 H 0.3400 0.1865 0.3951 0.051 Uiso 1 1 calc R U . . .
C20 C 0.4565(3) 0.15228(17) 0.42845(18) 0.0460(9) Uani 1 1 d . . . . .
H20 H 0.4326 0.1144 0.4477 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5460(3) 0.16409(16) 0.43217(16) 0.0419(8) Uani 1 1 d . . . . .
H21 H 0.5831 0.1344 0.4540 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5822(2) 0.21916(15) 0.40415(15) 0.0341(7) Uani 1 1 d . . . . .
C23 C 0.7236(3) 0.2013(3) 0.4675(2) 0.0635(12) Uani 1 1 d . . . . .
H23A H 0.6914 0.2136 0.5061 0.095 Uiso 1 1 calc R U . . .
H23B H 0.7849 0.2160 0.4709 0.095 Uiso 1 1 calc R U . . .
H23C H 0.7223 0.1540 0.4627 0.095 Uiso 1 1 calc R U . . .
C24 C 0.6801(2) 0.23309(18) 0.40937(17) 0.0407(8) Uani 1 1 d . . . . .
H24 H 0.6872 0.2811 0.4140 0.049 Uiso 1 1 calc R U . . .
C25 C 0.7291(3) 0.2128(2) 0.3489(2) 0.0545(10) Uani 1 1 d . . . . .
H25A H 0.7217 0.1660 0.3422 0.082 Uiso 1 1 calc R U . . .
H25B H 0.7919 0.2228 0.3535 0.082 Uiso 1 1 calc R U . . .
H25C H 0.7050 0.2364 0.3123 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2954(3) 0.3178(2) 0.37721(19) 0.0446(8) Uani 1 1 d . . . . .
H26A H 0.2601 0.2796 0.3883 0.067 Uiso 1 1 calc R U . . .
H26B H 0.2583 0.3493 0.3547 0.067 Uiso 1 1 calc R U . . .
H26C H 0.3186 0.3376 0.4162 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3721(2) 0.29735(16) 0.33412(15) 0.0339(7) Uani 1 1 d . . . . .
H27 H 0.4057 0.3372 0.3220 0.041 Uiso 1 1 calc R U . . .
C28 C 0.3360(3) 0.26655(18) 0.27329(17) 0.0418(8) Uani 1 1 d . . . . .
H28A H 0.3848 0.2574 0.2440 0.063 Uiso 1 1 calc R U . . .
H28B H 0.2944 0.2965 0.2530 0.063 Uiso 1 1 calc R U . . .
H28C H 0.3057 0.2260 0.2839 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6669(2) 0.47149(16) 0.33394(15) 0.0322(6) Uani 1 1 d . . . . .
C30 C 0.7519(2) 0.45866(18) 0.35695(17) 0.0396(7) Uani 1 1 d . . . . .
C31 C 0.8079(3) 0.5117(2) 0.3665(2) 0.0521(10) Uani 1 1 d . . . . .
H31 H 0.8649 0.5046 0.3839 0.063 Uiso 1 1 calc R U . . .
C32 C 0.7824(3) 0.5740(2) 0.3513(2) 0.0578(11) Uani 1 1 d . . . . .
H32 H 0.8218 0.6092 0.3580 0.069 Uiso 1 1 calc R U . . .
C33 C 0.6994(3) 0.58528(19) 0.3264(2) 0.0503(9) Uani 1 1 d . . . . .
H33 H 0.6827 0.6282 0.3151 0.060 Uiso 1 1 calc R U . . .
C34 C 0.6400(2) 0.53446(18) 0.31748(17) 0.0396(7) Uani 1 1 d . . . . .
C35 C 0.5039(3) 0.6033(2) 0.3249(3) 0.0711(14) Uani 1 1 d . . . . .
H35A H 0.5009 0.5925 0.3703 0.107 Uiso 1 1 calc R U . . .
H35B H 0.4440 0.6085 0.3080 0.107 Uiso 1 1 calc R U . . .
H35C H 0.5365 0.6440 0.3193 0.107 Uiso 1 1 calc R U . . .
C36 C 0.5511(3) 0.54851(18) 0.2888(2) 0.0490(9) Uani 1 1 d . . . . .
H36 H 0.5144 0.5084 0.2927 0.059 Uiso 1 1 calc R U . . .
C37 C 0.5600(4) 0.5643(3) 0.2182(2) 0.0730(15) Uani 1 1 d . . . . .
H37A H 0.5959 0.6035 0.2131 0.109 Uiso 1 1 calc R U . . .
H37B H 0.5014 0.5717 0.1999 0.109 Uiso 1 1 calc R U . . .
H37C H 0.5885 0.5280 0.1963 0.109 Uiso 1 1 calc R U . . .
C38 C 0.8082(3) 0.3805(2) 0.4396(2) 0.0520(9) Uani 1 1 d . . . . .
H38A H 0.8291 0.3360 0.4460 0.078 Uiso 1 1 calc R U . . .
H38B H 0.7554 0.3879 0.4655 0.078 Uiso 1 1 calc R U . . .
H38C H 0.8544 0.4111 0.4523 0.078 Uiso 1 1 calc R U . . .
C39 C 0.7859(2) 0.3907(2) 0.36949(18) 0.0423(8) Uani 1 1 d . . . . .
H39 H 0.7379 0.3595 0.3581 0.051 Uiso 1 1 calc R U . . .
C40 C 0.8652(3) 0.3753(3) 0.3274(3) 0.0635(12) Uani 1 1 d . . . . .
H40A H 0.8491 0.3813 0.2826 0.095 Uiso 1 1 calc R U . . .
H40B H 0.8834 0.3302 0.3344 0.095 Uiso 1 1 calc R U . . .
H40C H 0.9139 0.4044 0.3382 0.095 Uiso 1 1 calc R U . . .
C41 C 0.31505(19) 0.63322(13) 0.65136(13) 0.0245(5) Uani 1 1 d . . . . .
C42 C 0.2725(2) 0.57915(14) 0.67847(15) 0.0301(6) Uani 1 1 d . . . . .
C43 C 0.3077(3) 0.55404(17) 0.73469(18) 0.0423(8) Uani 1 1 d . . . . .
H43 H 0.2812 0.5169 0.7535 0.051 Uiso 1 1 calc R U . . .
C44 C 0.3798(3) 0.58173(19) 0.76350(18) 0.0485(9) Uani 1 1 d . . . . .
H44 H 0.4025 0.5637 0.8018 0.058 Uiso 1 1 calc R U . . .
C45 C 0.4193(2) 0.63555(18) 0.73693(17) 0.0402(7) Uani 1 1 d . . . . .
H45 H 0.4687 0.6545 0.7575 0.048 Uiso 1 1 calc R U . . .
C46 C 0.3882(2) 0.66265(14) 0.68048(14) 0.0288(6) Uani 1 1 d . . . . .
C47 C 0.5294(3) 0.7079(2) 0.6359(3) 0.0594(12) Uani 1 1 d . . . . .
H47A H 0.5621 0.6971 0.6747 0.089 Uiso 1 1 calc R U . . .
H47B H 0.5555 0.7464 0.6159 0.089 Uiso 1 1 calc R U . . .
H47C H 0.5322 0.6713 0.6061 0.089 Uiso 1 1 calc R U . . .
C48 C 0.4331(2) 0.72185(16) 0.65279(16) 0.0341(6) Uani 1 1 d . . . . .
H48 H 0.4015 0.7340 0.6127 0.041 Uiso 1 1 calc R U . . .
C49 C 0.4275(3) 0.77893(19) 0.6983(2) 0.0517(9) Uani 1 1 d . . . . .
H49A H 0.3656 0.7878 0.7083 0.078 Uiso 1 1 calc R U . . .
H49B H 0.4538 0.8173 0.6783 0.078 Uiso 1 1 calc R U . . .
H49C H 0.4594 0.7686 0.7376 0.078 Uiso 1 1 calc R U . . .
C50 C 0.1100(3) 0.5659(3) 0.6918(3) 0.0686(14) Uani 1 1 d . . . . .
H50A H 0.1165 0.5448 0.7334 0.103 Uiso 1 1 calc R U . . .
H50B H 0.0563 0.5503 0.6710 0.103 Uiso 1 1 calc R U . . .
H50C H 0.1062 0.6130 0.6978 0.103 Uiso 1 1 calc R U . . .
C51 C 0.1897(2) 0.54991(16) 0.65030(17) 0.0364(7) Uani 1 1 d . . . . .
H51 H 0.1800 0.5703 0.6076 0.044 Uiso 1 1 calc R U . . .
C52 C 0.1984(3) 0.4769(2) 0.6402(3) 0.0661(13) Uani 1 1 d . . . . .
H52A H 0.2492 0.4680 0.6127 0.099 Uiso 1 1 calc R U . . .
H52B H 0.1447 0.4602 0.6200 0.099 Uiso 1 1 calc R U . . .
H52C H 0.2069 0.4554 0.6815 0.099 Uiso 1 1 calc R U . . .
C53 C 0.1924(2) 0.65775(15) 0.43725(15) 0.0318(6) Uani 1 1 d . . . . .
C54 C 0.1306(2) 0.61224(18) 0.41631(17) 0.0406(8) Uani 1 1 d . . . . .
C55 C 0.1235(3) 0.6028(2) 0.3503(2) 0.0570(11) Uani 1 1 d . . . . .
H55 H 0.0819 0.5724 0.3343 0.068 Uiso 1 1 calc R U . . .
C56 C 0.1757(3) 0.6367(3) 0.3087(2) 0.0643(13) Uani 1 1 d . . . . .
H56 H 0.1702 0.6292 0.2642 0.077 Uiso 1 1 calc R U . . .
C57 C 0.2357(3) 0.6813(3) 0.33032(19) 0.0596(12) Uani 1 1 d . . . . .
H57 H 0.2712 0.7042 0.3006 0.071 Uiso 1 1 calc R U . . .
C58 C 0.2454(2) 0.69349(19) 0.39526(17) 0.0417(8) Uani 1 1 d . . . . .
C59 C 0.4040(4) 0.7187(3) 0.4196(6) 0.125(4) Uani 1 1 d . . . . .
H59A H 0.4079 0.6800 0.4466 0.187 Uiso 1 1 calc R U . . .
H59B H 0.4437 0.7522 0.4361 0.187 Uiso 1 1 calc R U . . .
H59C H 0.4209 0.7075 0.3759 0.187 Uiso 1 1 calc R U . . .
C60 C 0.3102(3) 0.7440(2) 0.4201(2) 0.0555(10) Uani 1 1 d . . . . .
H60 H 0.2941 0.7540 0.4653 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3047(5) 0.8065(2) 0.3823(3) 0.084(2) Uani 1 1 d . . . . .
H61A H 0.3219 0.7981 0.3380 0.126 Uiso 1 1 calc R U . . .
H61B H 0.3446 0.8387 0.4010 0.126 Uiso 1 1 calc R U . . .
H61C H 0.2442 0.8230 0.3835 0.126 Uiso 1 1 calc R U . . .
C62 C 0.0685(4) 0.5030(2) 0.4493(4) 0.0819(17) Uani 1 1 d . . . . .
H62A H 0.0413 0.4961 0.4075 0.123 Uiso 1 1 calc R U . . .
H62B H 0.0329 0.4818 0.4822 0.123 Uiso 1 1 calc R U . . .
H62C H 0.1280 0.4846 0.4493 0.123 Uiso 1 1 calc R U . . .
C63 C 0.0737(3) 0.5762(2) 0.4631(2) 0.0542(10) Uani 1 1 d . . . . .
H63 H 0.1009 0.5816 0.5062 0.065 Uiso 1 1 calc R U . . .
C64 C -0.0184(3) 0.6050(3) 0.4660(3) 0.0692(13) Uani 1 1 d . . . . .
H64A H -0.0148 0.6506 0.4793 0.104 Uiso 1 1 calc R U . . .
H64B H -0.0540 0.5807 0.4968 0.104 Uiso 1 1 calc R U . . .
H64C H -0.0459 0.6024 0.4238 0.104 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2367(10) . ?
P1 N1 1.739(3) . ?
P1 C4 1.797(3) . ?
P2 C1 1.891(3) . ?
P2 C6 1.862(3) . ?
Si1 N1 1.771(3) . ?
Si1 C14 1.879(4) . ?
Si1 C15 1.867(4) . ?
Si1 C16 1.869(4) . ?
Si2 N1 1.759(3) . ?
Si2 C11 1.874(4) . ?
Si2 C12 1.870(4) . ?
Si2 C13 1.857(4) . ?
O1 C1 1.229(4) . ?
N2 C5 1.393(4) . ?
N2 C8 1.446(4) . ?
N2 C17 1.438(4) . ?
N3 C5 1.381(4) . ?
N3 C7 1.471(4) . ?
N3 C29 1.445(4) . ?
N4 C3 1.365(4) . ?
N4 C10 1.455(4) . ?
N4 C53 1.429(4) . ?
N5 C3 1.365(4) . ?
N5 C9 1.463(4) . ?
N5 C41 1.434(4) . ?
C1 C2 1.424(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.523(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.497(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.401(5) . ?
C17 C22 1.412(4) . ?
C18 C19 1.401(5) . ?
C18 C27 1.518(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(5) . ?
C22 C24 1.517(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.533(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.528(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.533(5) . ?
C27 H27 1.0000 . ?
C27 C28 1.527(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.401(5) . ?
C29 C34 1.404(5) . ?
C30 C31 1.400(5) . ?
C30 C39 1.516(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(5) . ?
C34 C36 1.506(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.537(7) . ?
C36 H36 1.0000 . ?
C36 C37 1.521(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.523(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.525(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.408(4) . ?
C41 C46 1.404(4) . ?
C42 C43 1.395(5) . ?
C42 C51 1.514(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.374(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.378(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(5) . ?
C46 C48 1.513(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C48 1.531(5) . ?
C48 H48 1.0000 . ?
C48 C49 1.517(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.526(5) . ?
C51 H51 1.0000 . ?
C51 C52 1.526(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.397(5) . ?
C53 C58 1.401(5) . ?
C54 C55 1.403(5) . ?
C54 C63 1.503(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.371(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.394(6) . ?
C58 C60 1.524(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.515(8) . ?
C60 H60 1.0000 . ?
C60 C61 1.515(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C63 1.538(6) . ?
C63 H63 1.0000 . ?
C63 C64 1.520(6) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 P2 100.93(9) . . ?
N1 P1 C4 106.74(13) . . ?
C4 P1 P2 95.90(10) . . ?
C1 P2 P1 101.22(9) . . ?
C6 P2 P1 97.14(12) . . ?
C6 P2 C1 102.88(14) . . ?
N1 Si1 C14 111.81(16) . . ?
N1 Si1 C15 111.40(16) . . ?
N1 Si1 C16 111.76(14) . . ?
C15 Si1 C14 106.6(2) . . ?
C15 Si1 C16 108.65(18) . . ?
C16 Si1 C14 106.4(2) . . ?
N1 Si2 C11 115.00(15) . . ?
N1 Si2 C12 108.44(17) . . ?
N1 Si2 C13 113.14(15) . . ?
C12 Si2 C11 105.0(2) . . ?
C13 Si2 C11 105.8(2) . . ?
C13 Si2 C12 109.0(2) . . ?
P1 N1 Si1 112.18(14) . . ?
P1 N1 Si2 127.07(15) . . ?
Si2 N1 Si1 119.53(14) . . ?
C5 N2 C8 111.3(2) . . ?
C5 N2 C17 124.0(2) . . ?
C17 N2 C8 121.7(2) . . ?
C5 N3 C7 111.0(2) . . ?
C5 N3 C29 123.6(3) . . ?
C29 N3 C7 115.2(2) . . ?
C3 N4 C10 112.6(2) . . ?
C3 N4 C53 122.3(2) . . ?
C53 N4 C10 124.3(2) . . ?
C3 N5 C9 110.7(2) . . ?
C3 N5 C41 126.7(2) . . ?
C41 N5 C9 118.9(2) . . ?
O1 C1 P2 119.1(2) . . ?
O1 C1 C2 126.6(3) . . ?
C2 C1 P2 114.1(2) . . ?
C1 C2 H2 115.3 . . ?
C3 C2 C1 129.5(3) . . ?
C3 C2 H2 115.3 . . ?
N4 C3 C2 120.6(3) . . ?
N5 C3 N4 108.0(2) . . ?
N5 C3 C2 131.4(3) . . ?
P1 C4 H4 117.0 . . ?
C5 C4 P1 126.1(2) . . ?
C5 C4 H4 117.0 . . ?
N3 C5 N2 106.6(2) . . ?
C4 C5 N2 121.7(3) . . ?
C4 C5 N3 131.6(3) . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 111.3 . . ?
N3 C7 H7B 111.3 . . ?
N3 C7 C8 102.6(2) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
N2 C8 C7 102.0(2) . . ?
N2 C8 H8A 111.4 . . ?
N2 C8 H8B 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.2 . . ?
N5 C9 H9A 110.7 . . ?
N5 C9 H9B 110.7 . . ?
N5 C9 C10 105.2(3) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
N4 C10 C9 102.6(2) . . ?
N4 C10 H10A 111.2 . . ?
N4 C10 H10B 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 120.6(3) . . ?
C18 C17 C22 121.6(3) . . ?
C22 C17 N2 117.8(3) . . ?
C17 C18 C27 122.8(3) . . ?
C19 C18 C17 117.6(3) . . ?
C19 C18 C27 119.6(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C24 120.7(3) . . ?
C21 C22 C17 118.6(3) . . ?
C21 C22 C24 120.7(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
C22 C24 C23 113.4(3) . . ?
C22 C24 H24 107.4 . . ?
C22 C24 C25 111.3(3) . . ?
C23 C24 H24 107.4 . . ?
C25 C24 C23 109.5(3) . . ?
C25 C24 H24 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C18 C27 C26 111.9(3) . . ?
C18 C27 H27 108.2 . . ?
C18 C27 C28 110.7(3) . . ?
C26 C27 H27 108.2 . . ?
C28 C27 C26 109.6(3) . . ?
C28 C27 H27 108.2 . . ?
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 . . ?
C30 C29 N3 120.1(3) . . ?
C30 C29 C34 121.8(3) . . ?
C34 C29 N3 117.9(3) . . ?
C29 C30 C39 123.2(3) . . ?
C31 C30 C29 117.4(4) . . ?
C31 C30 C39 119.4(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(4) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C36 122.5(3) . . ?
C33 C34 C29 118.2(3) . . ?
C33 C34 C36 119.3(3) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C34 C36 C35 111.2(4) . . ?
C34 C36 H36 107.9 . . ?
C34 C36 C37 110.5(4) . . ?
C35 C36 H36 107.9 . . ?
C37 C36 C35 111.3(4) . . ?
C37 C36 H36 107.9 . . ?
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 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C30 C39 C38 111.7(3) . . ?
C30 C39 H39 107.7 . . ?
C30 C39 C40 111.1(3) . . ?
C38 C39 H39 107.7 . . ?
C38 C39 C40 110.8(3) . . ?
C40 C39 H39 107.7 . . ?
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 . . ?
C42 C41 N5 120.0(3) . . ?
C46 C41 N5 118.0(3) . . ?
C46 C41 C42 121.9(3) . . ?
C41 C42 C51 122.6(3) . . ?
C43 C42 C41 117.4(3) . . ?
C43 C42 C51 120.0(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C46 121.3(3) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 C48 122.5(3) . . ?
C45 C46 C41 117.7(3) . . ?
C45 C46 C48 119.8(3) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
C46 C48 C47 111.6(3) . . ?
C46 C48 H48 108.0 . . ?
C46 C48 C49 111.0(3) . . ?
C47 C48 H48 108.0 . . ?
C49 C48 C47 110.2(3) . . ?
C49 C48 H48 108.0 . . ?
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 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C42 C51 C50 110.4(3) . . ?
C42 C51 H51 107.7 . . ?
C42 C51 C52 112.0(3) . . ?
C50 C51 H51 107.7 . . ?
C52 C51 C50 111.2(4) . . ?
C52 C51 H51 107.7 . . ?
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 . . ?
C54 C53 N4 119.2(3) . . ?
C54 C53 C58 122.7(3) . . ?
C58 C53 N4 118.1(3) . . ?
C53 C54 C55 117.1(4) . . ?
C53 C54 C63 120.7(3) . . ?
C55 C54 C63 122.1(4) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 120.9(4) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(4) . . ?
C58 C57 H57 119.5 . . ?
C53 C58 C60 120.9(3) . . ?
C57 C58 C53 117.4(4) . . ?
C57 C58 C60 121.7(4) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C58 C60 H60 107.9 . . ?
C59 C60 C58 111.6(4) . . ?
C59 C60 H60 107.9 . . ?
C61 C60 C58 111.5(5) . . ?
C61 C60 C59 109.9(5) . . ?
C61 C60 H60 107.9 . . ?
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 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
C54 C63 C62 113.0(4) . . ?
C54 C63 H63 107.5 . . ?
C54 C63 C64 111.2(4) . . ?
C62 C63 H63 107.5 . . ?
C64 C63 C62 110.1(4) . . ?
C64 C63 H63 107.5 . . ?
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 . . ?

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 P2 C1 O1 -47.8(3) . . . . ?
P1 P2 C1 C2 137.6(2) . . . . ?
P1 C4 C5 N2 -172.3(2) . . . . ?
P1 C4 C5 N3 4.8(5) . . . . ?
P2 P1 N1 Si1 -119.20(12) . . . . ?
P2 P1 N1 Si2 47.96(17) . . . . ?
P2 P1 C4 C5 119.1(3) . . . . ?
P2 C1 C2 C3 166.3(3) . . . . ?
O1 C1 C2 C3 -7.8(5) . . . . ?
N1 P1 C4 C5 -137.6(3) . . . . ?
N2 C17 C18 C19 177.3(3) . . . . ?
N2 C17 C18 C27 -2.4(4) . . . . ?
N2 C17 C22 C21 -177.1(3) . . . . ?
N2 C17 C22 C24 3.1(4) . . . . ?
N3 C7 C8 N2 -24.2(3) . . . . ?
N3 C29 C30 C31 178.1(3) . . . . ?
N3 C29 C30 C39 0.3(5) . . . . ?
N3 C29 C34 C33 -176.5(3) . . . . ?
N3 C29 C34 C36 1.4(5) . . . . ?
N4 C53 C54 C55 -176.0(3) . . . . ?
N4 C53 C54 C63 5.0(5) . . . . ?
N4 C53 C58 C57 175.4(3) . . . . ?
N4 C53 C58 C60 -5.1(5) . . . . ?
N5 C9 C10 N4 -8.9(4) . . . . ?
N5 C41 C42 C43 -178.1(3) . . . . ?
N5 C41 C42 C51 -0.4(4) . . . . ?
N5 C41 C46 C45 177.5(3) . . . . ?
N5 C41 C46 C48 -2.5(4) . . . . ?
C1 C2 C3 N4 167.1(3) . . . . ?
C1 C2 C3 N5 -14.9(5) . . . . ?
C3 N4 C10 C9 8.9(4) . . . . ?
C3 N4 C53 C54 93.4(4) . . . . ?
C3 N4 C53 C58 -83.3(4) . . . . ?
C3 N5 C9 C10 6.8(4) . . . . ?
C3 N5 C41 C42 -61.0(4) . . . . ?
C3 N5 C41 C46 123.0(3) . . . . ?
C4 P1 N1 Si1 141.17(14) . . . . ?
C4 P1 N1 Si2 -51.7(2) . . . . ?
C5 N2 C8 C7 24.5(3) . . . . ?
C5 N2 C17 C18 88.4(4) . . . . ?
C5 N2 C17 C22 -92.0(4) . . . . ?
C5 N3 C7 C8 17.6(3) . . . . ?
C5 N3 C29 C30 64.5(4) . . . . ?
C5 N3 C29 C34 -120.8(3) . . . . ?
C6 P2 C1 O1 -147.9(3) . . . . ?
C6 P2 C1 C2 37.5(3) . . . . ?
C7 N3 C5 N2 -3.1(3) . . . . ?
C7 N3 C5 C4 179.4(3) . . . . ?
C7 N3 C29 C30 -77.4(4) . . . . ?
C7 N3 C29 C34 97.3(3) . . . . ?
C8 N2 C5 N3 -14.2(3) . . . . ?
C8 N2 C5 C4 163.5(3) . . . . ?
C8 N2 C17 C18 -69.9(4) . . . . ?
C8 N2 C17 C22 109.7(3) . . . . ?
C9 N5 C3 N4 -1.4(3) . . . . ?
C9 N5 C3 C2 -179.6(3) . . . . ?
C9 N5 C41 C42 95.0(4) . . . . ?
C9 N5 C41 C46 -81.0(4) . . . . ?
C10 N4 C3 N5 -5.0(3) . . . . ?
C10 N4 C3 C2 173.5(3) . . . . ?
C10 N4 C53 C54 -96.8(4) . . . . ?
C10 N4 C53 C58 86.5(4) . . . . ?
C11 Si2 N1 P1 29.7(3) . . . . ?
C11 Si2 N1 Si1 -163.9(2) . . . . ?
C12 Si2 N1 P1 146.9(2) . . . . ?
C12 Si2 N1 Si1 -46.8(2) . . . . ?
C13 Si2 N1 P1 -92.0(2) . . . . ?
C13 Si2 N1 Si1 74.3(2) . . . . ?
C14 Si1 N1 P1 -106.4(2) . . . . ?
C14 Si1 N1 Si2 85.3(2) . . . . ?
C15 Si1 N1 P1 134.44(17) . . . . ?
C15 Si1 N1 Si2 -33.8(2) . . . . ?
C16 Si1 N1 P1 12.7(2) . . . . ?
C16 Si1 N1 Si2 -155.55(19) . . . . ?
C17 N2 C5 N3 -174.5(3) . . . . ?
C17 N2 C5 C4 3.3(4) . . . . ?
C17 N2 C8 C7 -174.7(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C17 C18 C27 C26 -127.7(3) . . . . ?
C17 C18 C27 C28 109.8(3) . . . . ?
C17 C22 C24 C23 155.3(3) . . . . ?
C17 C22 C24 C25 -80.5(4) . . . . ?
C18 C17 C22 C21 2.5(5) . . . . ?
C18 C17 C22 C24 -177.3(3) . . . . ?
C18 C19 C20 C21 0.4(6) . . . . ?
C19 C18 C27 C26 52.7(4) . . . . ?
C19 C18 C27 C28 -69.9(4) . . . . ?
C19 C20 C21 C22 -0.2(6) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C20 C21 C22 C24 178.6(3) . . . . ?
C21 C22 C24 C23 -24.5(5) . . . . ?
C21 C22 C24 C25 99.6(4) . . . . ?
C22 C17 C18 C19 -2.3(5) . . . . ?
C22 C17 C18 C27 178.0(3) . . . . ?
C27 C18 C19 C20 -179.5(3) . . . . ?
C29 N3 C5 N2 -146.4(3) . . . . ?
C29 N3 C5 C4 36.2(5) . . . . ?
C29 N3 C7 C8 164.2(3) . . . . ?
C29 C30 C31 C32 -2.9(6) . . . . ?
C29 C30 C39 C38 -117.6(4) . . . . ?
C29 C30 C39 C40 118.1(4) . . . . ?
C29 C34 C36 C35 129.4(4) . . . . ?
C29 C34 C36 C37 -106.4(4) . . . . ?
C30 C29 C34 C33 -1.9(5) . . . . ?
C30 C29 C34 C36 176.0(3) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C31 C30 C39 C38 64.6(5) . . . . ?
C31 C30 C39 C40 -59.7(5) . . . . ?
C31 C32 C33 C34 1.4(7) . . . . ?
C32 C33 C34 C29 -0.6(6) . . . . ?
C32 C33 C34 C36 -178.6(4) . . . . ?
C33 C34 C36 C35 -52.7(5) . . . . ?
C33 C34 C36 C37 71.5(5) . . . . ?
C34 C29 C30 C31 3.6(5) . . . . ?
C34 C29 C30 C39 -174.3(3) . . . . ?
C39 C30 C31 C32 175.1(4) . . . . ?
C41 N5 C3 N4 156.3(3) . . . . ?
C41 N5 C3 C2 -21.9(5) . . . . ?
C41 N5 C9 C10 -152.8(3) . . . . ?
C41 C42 C43 C44 1.5(5) . . . . ?
C41 C42 C51 C50 -107.4(4) . . . . ?
C41 C42 C51 C52 128.2(4) . . . . ?
C41 C46 C48 C47 -118.5(4) . . . . ?
C41 C46 C48 C49 118.2(3) . . . . ?
C42 C41 C46 C45 1.6(4) . . . . ?
C42 C41 C46 C48 -178.4(3) . . . . ?
C42 C43 C44 C45 -0.1(6) . . . . ?
C43 C42 C51 C50 70.3(4) . . . . ?
C43 C42 C51 C52 -54.2(5) . . . . ?
C43 C44 C45 C46 -0.6(6) . . . . ?
C44 C45 C46 C41 -0.1(5) . . . . ?
C44 C45 C46 C48 179.9(3) . . . . ?
C45 C46 C48 C47 61.5(4) . . . . ?
C45 C46 C48 C49 -61.8(4) . . . . ?
C46 C41 C42 C43 -2.3(4) . . . . ?
C46 C41 C42 C51 175.4(3) . . . . ?
C51 C42 C43 C44 -176.2(3) . . . . ?
C53 N4 C3 N5 165.9(3) . . . . ?
C53 N4 C3 C2 -15.7(4) . . . . ?
C53 N4 C10 C9 -161.8(3) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C53 C54 C63 C62 -134.3(4) . . . . ?
C53 C54 C63 C64 101.4(4) . . . . ?
C53 C58 C60 C59 102.5(6) . . . . ?
C53 C58 C60 C61 -134.2(4) . . . . ?
C54 C53 C58 C57 -1.2(5) . . . . ?
C54 C53 C58 C60 178.3(3) . . . . ?
C54 C55 C56 C57 -0.6(7) . . . . ?
C55 C54 C63 C62 46.7(6) . . . . ?
C55 C54 C63 C64 -77.6(5) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C57 C58 C53 0.9(6) . . . . ?
C56 C57 C58 C60 -178.6(4) . . . . ?
C57 C58 C60 C59 -78.1(6) . . . . ?
C57 C58 C60 C61 45.2(5) . . . . ?
C58 C53 C54 C55 0.5(5) . . . . ?
C58 C53 C54 C63 -178.5(3) . . . . ?
C63 C54 C55 C56 179.4(4) . . . . ?


_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 1.262
_oxdiff_exptl_absorpt_empirical_full_min 0.849
####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2346470'
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             
;
2024-04-08 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-04-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H82 N4 O P2'
_chemical_formula_sum            'C63 H82 N4 O P2'
_chemical_formula_weight         973.26
_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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.5100(2)
_cell_length_b                   18.2431(3)
_cell_length_c                   30.1703(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5784.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5540
_cell_measurement_theta_min      2.8120
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
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    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33798
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.913
_diffrn_reflns_theta_min         2.831
_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 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  30.00   0.50    2.00    --  -44.22  91.00 -17.00  214
  2  ω   -168.00-108.00   0.50    5.00    --  -97.00 -91.00 128.00  120
  3  ω   -165.00 -89.00   0.50    5.00    --  -97.00 -46.00 -18.00  152
  4  ω    -52.00 -25.00   0.50    5.00    --  -97.00  46.00 130.00   54
  5  ω   -113.00 -85.00   0.50    5.00    --  -97.00 -91.00-130.00   56
  6  ω    -18.00  18.00   0.50    2.00    --  -44.22  19.00 -90.00   72
  7  ω    -41.00  32.00   0.50    2.00    --  -44.22  38.00 -30.00  146
  8  ω    -11.00  16.00   0.50    2.00    --   44.22 -19.00-150.00   54
  9  ω   -112.00 -70.00   0.50    5.00    --  -97.00 125.00   0.00   84
 10  ω   -162.00 -97.00   0.50    5.00    --  -97.00-125.00  90.00  130
 11  ω    -51.00 -26.00   0.50    5.00    --  -97.00 125.00   0.00   50
 12  ω   -129.00 -94.00   0.50    5.00    --  -97.00 -45.00 -90.00   70
 13  ω    -50.00 -25.00   0.50    5.00    --  -97.00  45.00 -90.00   50
 14  ω   -112.00 -75.00   0.50    5.00    --  -97.00 125.00 150.00   74
 15  ω    -67.00 -30.00   0.50    5.00    --  -97.00 125.00 150.00   74
 16  ω   -169.00-143.00   0.50    5.00    --  -97.00 -45.00 -90.00   52
 17  ω     58.00 101.00   0.50    5.00    --  109.09 -77.00  30.00   86
 18  ω     36.00  62.00   0.50    5.00    --  109.09 -61.00 120.00   52
 19  ω     36.00  61.00   0.50    5.00    --  109.09 -61.00  60.00   50
 20  ω     36.00  67.00   0.50    5.00    --  109.09 -61.00 -30.00   62
 21  ω     43.00  68.00   0.50    5.00    --  109.09 -61.00-120.00   50
 22  ω     42.00  67.00   0.50    5.00    --  109.09 -61.00 -60.00   50
 23  ω     37.00  68.00   0.50    5.00    --  109.09 -61.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464411000
_diffrn_orient_matrix_UB_12      0.0772336000
_diffrn_orient_matrix_UB_13      0.0128845000
_diffrn_orient_matrix_UB_21      0.0693944000
_diffrn_orient_matrix_UB_22      0.0066444000
_diffrn_orient_matrix_UB_23      -0.0448319000
_diffrn_orient_matrix_UB_31      -0.1204476000
_diffrn_orient_matrix_UB_32      0.0335084000
_diffrn_orient_matrix_UB_33      -0.0207811000
_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         0.758
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                8923
_reflns_number_total             11179
_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 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.050
_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)+(0.1005P)²+3.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1909
_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
 C25-C26 \\sim C25A-C26
 with sigma of 0.02
3. Rigid bond restraints
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Sof(H26A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(H26)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26A), C26(H26), C35(H35), C38(H38), C47(H47), C50(H50),
 C59(H59), C62(H62)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18), C19(H19),
 C20(H20), C30(H30), C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C54(H54),
  C55(H55), C56(H56)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C25A(H25D,H25E,H25F)
;
_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
C1 C 0.5597(5) 0.4556(3) 0.37543(18) 0.0370(11) Uani 1 1 d . . . . .
C2 C 0.6722(5) 0.4895(3) 0.39458(18) 0.0342(11) Uani 1 1 d . . . . .
H2 H 0.713258 0.527446 0.378471 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7222(5) 0.4691(3) 0.43490(17) 0.0321(11) Uani 1 1 d . . . . .
C4 C 0.4902(5) 0.6138(3) 0.26043(19) 0.0379(12) Uani 1 1 d . . . . .
C5 C 0.5242(5) 0.6779(3) 0.23838(19) 0.0384(12) Uani 1 1 d . . . . .
C6 C 0.3812(5) 0.5690(3) 0.24324(18) 0.0371(12) Uani 1 1 d . . . . .
C7 C 0.2571(5) 0.5878(3) 0.2546(2) 0.0469(14) Uani 1 1 d . . . . .
H7 H 0.241889 0.631803 0.270601 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1547(6) 0.5434(4) 0.2430(3) 0.0582(17) Uani 1 1 d . . . . .
H8 H 0.070895 0.557048 0.251348 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1739(6) 0.4800(4) 0.2195(2) 0.0538(16) Uani 1 1 d . . . . .
H9 H 0.103629 0.450100 0.211375 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2972(6) 0.4597(3) 0.2076(2) 0.0479(14) Uani 1 1 d . . . . .
H10 H 0.311405 0.416015 0.191191 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3988(5) 0.5037(3) 0.21973(19) 0.0397(12) Uani 1 1 d . . . . .
H11 H 0.482640 0.489073 0.211909 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8736(5) 0.4424(3) 0.48853(19) 0.0379(12) Uani 1 1 d . . . . .
H12A H 0.926879 0.471800 0.508910 0.045 Uiso 1 1 calc R U . . .
H12B H 0.917635 0.395645 0.481921 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7437(5) 0.4289(3) 0.50781(19) 0.0395(12) Uani 1 1 d . . . . .
H13A H 0.738626 0.379777 0.521639 0.047 Uiso 1 1 calc R U . . .
H13B H 0.722070 0.466498 0.530235 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6165(7) 0.7896(3) 0.2199(2) 0.0494(15) Uani 1 1 d . . . . .
H14A H 0.705554 0.785061 0.209499 0.059 Uiso 1 1 calc R U . . .
H14B H 0.601614 0.840494 0.230006 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5236(7) 0.7686(3) 0.1835(2) 0.0536(15) Uani 1 1 d . . . . .
H15A H 0.445955 0.799286 0.184432 0.064 Uiso 1 1 calc R U . . .
H15B H 0.563058 0.772555 0.153776 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4952(5) 0.6361(3) 0.16147(18) 0.0393(12) Uani 1 1 d . . . . .
C17 C 0.3830(6) 0.6245(4) 0.1362(2) 0.0530(16) Uani 1 1 d . . . . .
C18 C 0.3858(9) 0.5668(5) 0.1052(2) 0.071(2) Uani 1 1 d . U . . .
H18 H 0.312981 0.558305 0.087220 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4905(9) 0.5223(4) 0.0999(2) 0.0694(19) Uani 1 1 d . U . . .
H19 H 0.488123 0.481786 0.080158 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5952(7) 0.5370(3) 0.1231(2) 0.0553(16) Uani 1 1 d . . . . .
H20 H 0.668155 0.507473 0.117984 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6045(5) 0.5922(3) 0.1541(2) 0.0433(13) Uani 1 1 d . . . . .
C22 C 0.8130(9) 0.6515(7) 0.1425(4) 0.114(4) Uani 1 1 d . . . . .
H22A H 0.821412 0.621636 0.115661 0.171 Uiso 1 1 calc R U . . .
H22B H 0.897366 0.659891 0.155391 0.171 Uiso 1 1 calc R U . . .
H22C H 0.773970 0.698634 0.134969 0.171 Uiso 1 1 calc R U . . .
C23 C 0.7289(5) 0.6112(4) 0.1762(3) 0.0539(16) Uani 1 1 d . . . . .
H23 H 0.710235 0.645834 0.201048 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7948(7) 0.5446(5) 0.1957(4) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.744010 0.525190 0.220275 0.129 Uiso 1 1 calc R U . . .
H24B H 0.879189 0.558600 0.206564 0.129 Uiso 1 1 calc R U . . .
H24C H 0.803733 0.506825 0.172762 0.129 Uiso 1 1 calc R U . . .
C25 C 0.1510(19) 0.6292(10) 0.1268(11) 0.052(8) Uani 0.47(8) 1 d D . P A 1
H25A H 0.072997 0.653743 0.136553 0.078 Uiso 0.47(8) 1 calc R U P A 1
H25B H 0.155426 0.580209 0.140018 0.078 Uiso 0.47(8) 1 calc R U P A 1
H25C H 0.150526 0.624828 0.094381 0.078 Uiso 0.47(8) 1 calc R U P A 1
C26 C 0.2688(6) 0.6749(5) 0.1416(3) 0.074(3) Uani 1 1 d D . . . .
H26A H 0.282947 0.699542 0.170783 0.089 Uiso 0.53(8) 1 calc R U P A 2
H26 H 0.260112 0.693678 0.172573 0.089 Uiso 0.47(8) 1 calc R U P A 1
C27 C 0.2780(7) 0.7374(5) 0.1074(3) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.352193 0.767990 0.114155 0.113 Uiso 1 1 calc R U . . .
H27B H 0.200710 0.767349 0.108790 0.113 Uiso 1 1 calc R U . . .
H27C H 0.286973 0.716614 0.077654 0.113 Uiso 1 1 calc R U . . .
C28 C 0.6128(5) 0.7573(3) 0.29991(19) 0.0374(12) Uani 1 1 d . . . . .
C29 C 0.7402(5) 0.7578(3) 0.31528(19) 0.0379(12) Uani 1 1 d . . . . .
C30 C 0.7656(6) 0.7877(3) 0.3561(2) 0.0438(13) Uani 1 1 d . . . . .
H30 H 0.850578 0.789213 0.366806 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6664(6) 0.8160(3) 0.3821(2) 0.0464(14) Uani 1 1 d . . . . .
H31 H 0.684390 0.837675 0.410003 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5433(6) 0.8123(3) 0.3670(2) 0.0495(15) Uani 1 1 d . . . . .
H32 H 0.476777 0.830212 0.385363 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5135(5) 0.7838(3) 0.3264(2) 0.0425(13) Uani 1 1 d . . . . .
C34 C 0.2839(7) 0.7591(5) 0.3468(3) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.313901 0.713347 0.360188 0.125 Uiso 1 1 calc R U . . .
H34B H 0.199170 0.751534 0.334053 0.125 Uiso 1 1 calc R U . . .
H34C H 0.279465 0.797369 0.369593 0.125 Uiso 1 1 calc R U . . .
C35 C 0.3755(5) 0.7827(3) 0.3106(2) 0.0485(14) Uani 1 1 d . . . . .
H35 H 0.369390 0.745798 0.286186 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3369(6) 0.8576(4) 0.2912(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.348814 0.895771 0.313616 0.097 Uiso 1 1 calc R U . . .
H36B H 0.247263 0.856084 0.282211 0.097 Uiso 1 1 calc R U . . .
H36C H 0.389958 0.868481 0.265285 0.097 Uiso 1 1 calc R U . . .
C37 C 0.9199(6) 0.6670(3) 0.3154(2) 0.0550(16) Uani 1 1 d . . . . .
H37A H 0.953855 0.690151 0.342274 0.083 Uiso 1 1 calc R U . . .
H37B H 0.990233 0.647202 0.297793 0.083 Uiso 1 1 calc R U . . .
H37C H 0.862109 0.627180 0.323773 0.083 Uiso 1 1 calc R U . . .
C38 C 0.8473(5) 0.7241(3) 0.2881(2) 0.0433(13) Uani 1 1 d . . . . .
H38 H 0.808662 0.698737 0.261966 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9379(6) 0.7831(4) 0.2709(2) 0.0548(16) Uani 1 1 d . . . . .
H39A H 0.890196 0.818752 0.253186 0.082 Uiso 1 1 calc R U . . .
H39B H 1.003615 0.760236 0.252407 0.082 Uiso 1 1 calc R U . . .
H39C H 0.978157 0.808024 0.295995 0.082 Uiso 1 1 calc R U . . .
C40 C 0.5266(5) 0.4435(3) 0.47811(18) 0.0358(11) Uani 1 1 d . . . . .
C41 C 0.4502(5) 0.3810(3) 0.48323(18) 0.0395(12) Uani 1 1 d . . . . .
C42 C 0.3210(6) 0.3905(4) 0.4927(2) 0.0538(16) Uani 1 1 d . . . . .
H42 H 0.268391 0.348666 0.496667 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2689(6) 0.4592(4) 0.4964(3) 0.0606(18) Uani 1 1 d . . . . .
H43 H 0.180176 0.464458 0.501635 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3451(6) 0.5211(4) 0.4927(2) 0.0582(17) Uani 1 1 d . . . . .
H44 H 0.308466 0.568310 0.496180 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4758(5) 0.5145(3) 0.48369(19) 0.0415(12) Uani 1 1 d . . . . .
C46 C 0.5034(7) 0.6382(3) 0.4471(3) 0.0622(18) Uani 1 1 d . . . . .
H46A H 0.494988 0.612328 0.418750 0.093 Uiso 1 1 calc R U . . .
H46B H 0.563325 0.678973 0.443708 0.093 Uiso 1 1 calc R U . . .
H46C H 0.420216 0.657195 0.456154 0.093 Uiso 1 1 calc R U . . .
C47 C 0.5533(6) 0.5848(3) 0.4826(2) 0.0483(14) Uani 1 1 d . . . . .
H47 H 0.642457 0.571402 0.474291 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5579(8) 0.6203(4) 0.5280(2) 0.0664(19) Uani 1 1 d . . . . .
H48A H 0.472416 0.636685 0.536338 0.100 Uiso 1 1 calc R U . . .
H48B H 0.615523 0.662552 0.527188 0.100 Uiso 1 1 calc R U . . .
H48C H 0.588823 0.584677 0.549765 0.100 Uiso 1 1 calc R U . . .
C49 C 0.4181(8) 0.2578(4) 0.4482(2) 0.0616(18) Uani 1 1 d . . . . .
H49A H 0.339988 0.245269 0.464265 0.092 Uiso 1 1 calc R U . . .
H49B H 0.463104 0.212781 0.440010 0.092 Uiso 1 1 calc R U . . .
H49C H 0.396332 0.285329 0.421351 0.092 Uiso 1 1 calc R U . . .
C50 C 0.5031(6) 0.3045(3) 0.4777(2) 0.0448(14) Uani 1 1 d . . . . .
H50 H 0.588021 0.308735 0.462974 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5223(6) 0.2668(3) 0.5219(2) 0.0506(15) Uani 1 1 d . . . . .
H51A H 0.577088 0.297123 0.540715 0.076 Uiso 1 1 calc R U . . .
H51B H 0.562521 0.219023 0.517100 0.076 Uiso 1 1 calc R U . . .
H51C H 0.439726 0.259961 0.536362 0.076 Uiso 1 1 calc R U . . .
C52 C 0.9478(5) 0.5130(3) 0.42194(19) 0.0364(11) Uani 1 1 d . . . . .
C53 C 0.9934(5) 0.5811(3) 0.43544(19) 0.0398(12) Uani 1 1 d . . . . .
C54 C 1.1026(6) 0.6090(3) 0.4129(2) 0.0491(15) Uani 1 1 d . . . . .
H54 H 1.138167 0.654701 0.421561 0.059 Uiso 1 1 calc R U . . .
C55 C 1.1563(6) 0.5703(4) 0.3787(2) 0.0551(16) Uani 1 1 d . . . . .
H55 H 1.228551 0.589693 0.363880 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1078(6) 0.5044(4) 0.3656(2) 0.0555(16) Uani 1 1 d . . . . .
H56 H 1.145926 0.479019 0.341583 0.067 Uiso 1 1 calc R U . . .
C57 C 1.0019(6) 0.4736(3) 0.3873(2) 0.0469(14) Uani 1 1 d . . . . .
C58 C 0.9035(8) 0.4001(4) 0.3255(3) 0.071(2) Uani 1 1 d . . . . .
H58A H 0.836391 0.437187 0.323328 0.107 Uiso 1 1 calc R U . . .
H58B H 0.868347 0.351867 0.318028 0.107 Uiso 1 1 calc R U . . .
H58C H 0.972195 0.412133 0.304726 0.107 Uiso 1 1 calc R U . . .
C59 C 0.9556(7) 0.3986(3) 0.3723(2) 0.0579(17) Uani 1 1 d . . . . .
H59 H 0.884962 0.383403 0.392548 0.069 Uiso 1 1 calc R U . . .
C60 C 1.0630(9) 0.3425(4) 0.3771(3) 0.078(2) Uani 1 1 d . . . . .
H60A H 1.128844 0.352420 0.354858 0.117 Uiso 1 1 calc R U . . .
H60B H 1.028934 0.293029 0.372538 0.117 Uiso 1 1 calc R U . . .
H60C H 1.099981 0.346040 0.406796 0.117 Uiso 1 1 calc R U . . .
C61 C 0.8616(7) 0.6912(3) 0.4531(2) 0.0544(16) Uani 1 1 d . . . . .
H61A H 0.921714 0.723860 0.438061 0.082 Uiso 1 1 calc R U . . .
H61B H 0.819623 0.717878 0.477249 0.082 Uiso 1 1 calc R U . . .
H61C H 0.797569 0.674087 0.431934 0.082 Uiso 1 1 calc R U . . .
C62 C 0.9334(6) 0.6254(3) 0.47215(19) 0.0433(13) Uani 1 1 d . . . . .
H62 H 0.869359 0.593286 0.487101 0.052 Uiso 1 1 calc R U . . .
C63 C 1.0283(7) 0.6494(4) 0.5071(2) 0.0533(15) Uani 1 1 d . . . . .
H63A H 1.068942 0.606083 0.520127 0.080 Uiso 1 1 calc R U . . .
H63B H 0.984100 0.676937 0.530350 0.080 Uiso 1 1 calc R U . . .
H63C H 1.093289 0.680591 0.493446 0.080 Uiso 1 1 calc R U . . .
N1 N 0.6599(4) 0.4340(2) 0.46935(14) 0.0312(9) Uani 1 1 d . . . . .
N2 N 0.8454(4) 0.4825(2) 0.44828(14) 0.0339(9) Uani 1 1 d . . . . .
N3 N 0.4953(4) 0.6916(2) 0.19492(16) 0.0413(10) Uani 1 1 d . . . . .
N4 N 0.5892(5) 0.7366(2) 0.25549(16) 0.0405(11) Uani 1 1 d . . . . .
O1 O 0.5092(4) 0.40051(19) 0.39010(13) 0.0420(9) Uani 1 1 d . . . . .
P1 P 0.57051(13) 0.58450(7) 0.30853(5) 0.0388(3) Uani 1 1 d . . . . .
P2 P 0.47883(14) 0.48770(8) 0.32409(5) 0.0411(3) Uani 1 1 d . . . . .
C25A C 0.135(2) 0.643(3) 0.145(2) 0.147(19) Uani 0.53(8) 1 d D . P A 2
H25D H 0.075137 0.680889 0.154465 0.221 Uiso 0.53(8) 1 calc R U P A 2
H25E H 0.134597 0.602818 0.166954 0.221 Uiso 0.53(8) 1 calc R U P A 2
H25F H 0.108656 0.623328 0.116179 0.221 Uiso 0.53(8) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.454(7) . ?
C1 O1 1.220(6) . ?
C1 P2 1.861(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(7) . ?
C3 N1 1.385(7) . ?
C3 N2 1.379(7) . ?
C4 C5 1.391(7) . ?
C4 C6 1.500(7) . ?
C4 P1 1.762(6) . ?
C5 N3 1.369(8) . ?
C5 N4 1.371(7) . ?
C6 C7 1.393(8) . ?
C6 C11 1.399(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(8) . ?
C12 N2 1.449(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N1 1.460(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(9) . ?
C14 N4 1.475(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N3 1.477(7) . ?
C16 C17 1.419(8) . ?
C16 C21 1.418(8) . ?
C16 N3 1.429(7) . ?
C17 C18 1.411(11) . ?
C17 C26 1.520(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.330(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(9) . ?
C21 C23 1.509(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.535(11) . ?
C23 H23 1.0000 . ?
C23 C24 1.517(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.559(17) . ?
C26 H26A 1.0000 . ?
C26 H26 1.0000 . ?
C26 C27 1.539(11) . ?
C26 C25A 1.532(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.418(8) . ?
C28 C33 1.400(8) . ?
C28 N4 1.414(7) . ?
C29 C30 1.373(9) . ?
C29 C38 1.522(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(9) . ?
C33 C35 1.527(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.518(10) . ?
C35 H35 1.0000 . ?
C35 C36 1.541(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.533(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.404(8) . ?
C40 C45 1.410(8) . ?
C40 N1 1.437(7) . ?
C41 C42 1.399(8) . ?
C41 C50 1.510(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(8) . ?
C45 C47 1.521(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.539(9) . ?
C47 H47 1.0000 . ?
C47 C48 1.516(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.522(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.513(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.392(8) . ?
C52 C57 1.390(8) . ?
C52 N2 1.449(6) . ?
C53 C54 1.429(8) . ?
C53 C62 1.509(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.408(9) . ?
C57 C59 1.521(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.517(11) . ?
C59 H59 1.0000 . ?
C59 C60 1.530(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.529(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.516(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
P1 P2 2.0657(19) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 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
C2 C1 P2 124.6(4) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 P2 111.3(4) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(5) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 N1 127.4(5) . . ?
C2 C3 N2 124.7(5) . . ?
N2 C3 N1 107.8(4) . . ?
C5 C4 C6 119.3(5) . . ?
C5 C4 P1 121.7(4) . . ?
C6 C4 P1 119.0(4) . . ?
N3 C5 C4 123.7(5) . . ?
N3 C5 N4 109.2(5) . . ?
N4 C5 C4 127.2(5) . . ?
C7 C6 C4 119.7(5) . . ?
C7 C6 C11 117.3(5) . . ?
C11 C6 C4 122.6(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.7(5) . . ?
C10 C11 H11 119.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
N2 C12 H12A 111.2 . . ?
N2 C12 H12B 111.2 . . ?
N2 C12 C13 102.8(4) . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
N1 C13 C12 103.3(4) . . ?
N1 C13 H13A 111.1 . . ?
N1 C13 H13B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N4 C14 H14A 111.0 . . ?
N4 C14 H14B 111.0 . . ?
N4 C14 C15 103.7(5) . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
N3 C15 C14 101.6(5) . . ?
N3 C15 H15A 111.5 . . ?
N3 C15 H15B 111.5 . . ?
C17 C16 N3 119.0(5) . . ?
C21 C16 C17 120.3(6) . . ?
C21 C16 N3 120.7(5) . . ?
C16 C17 C26 120.6(7) . . ?
C18 C17 C16 116.7(6) . . ?
C18 C17 C26 122.6(7) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(7) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(7) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.2(7) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 C23 120.2(5) . . ?
C20 C21 C16 117.5(6) . . ?
C20 C21 C23 122.0(6) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C21 C23 C22 108.4(7) . . ?
C21 C23 H23 107.8 . . ?
C21 C23 C24 112.6(5) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 C22 112.2(7) . . ?
C24 C23 H23 107.8 . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C17 C26 C25 105.8(11) . . ?
C17 C26 H26A 104.4 . . ?
C17 C26 H26 112.2 . . ?
C17 C26 C27 109.1(6) . . ?
C17 C26 C25A 120(3) . . ?
C25 C26 H26 112.2 . . ?
C27 C26 C25 104.7(11) . . ?
C27 C26 H26A 104.4 . . ?
C27 C26 H26 112.2 . . ?
C25A C26 H26A 104.4 . . ?
C25A C26 C27 112.9(14) . . ?
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 . . ?
C33 C28 C29 121.0(5) . . ?
C33 C28 N4 120.2(5) . . ?
N4 C28 C29 118.5(5) . . ?
C28 C29 C38 121.3(5) . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 C38 120.0(5) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C35 121.7(6) . . ?
C32 C33 C28 118.2(5) . . ?
C32 C33 C35 120.1(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C33 C35 H35 107.4 . . ?
C33 C35 C36 110.9(5) . . ?
C34 C35 C33 112.4(6) . . ?
C34 C35 H35 107.4 . . ?
C34 C35 C36 111.0(6) . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C29 C38 C37 110.6(5) . . ?
C29 C38 H38 108.2 . . ?
C29 C38 C39 111.1(5) . . ?
C37 C38 H38 108.2 . . ?
C39 C38 C37 110.5(5) . . ?
C39 C38 H38 108.2 . . ?
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 . . ?
C41 C40 C45 121.1(5) . . ?
C41 C40 N1 118.7(5) . . ?
C45 C40 N1 120.1(5) . . ?
C40 C41 C50 121.9(5) . . ?
C42 C41 C40 118.5(6) . . ?
C42 C41 C50 119.6(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C47 124.7(5) . . ?
C44 C45 C40 118.1(6) . . ?
C44 C45 C47 117.1(6) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C45 C47 C46 111.5(5) . . ?
C45 C47 H47 107.5 . . ?
C46 C47 H47 107.5 . . ?
C48 C47 C45 110.9(6) . . ?
C48 C47 C46 111.7(5) . . ?
C48 C47 H47 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C41 C50 C49 111.4(5) . . ?
C41 C50 H50 107.9 . . ?
C41 C50 C51 111.8(5) . . ?
C49 C50 H50 107.9 . . ?
C51 C50 C49 109.8(5) . . ?
C51 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N2 116.0(5) . . ?
C57 C52 C53 122.7(5) . . ?
C57 C52 N2 121.1(5) . . ?
C52 C53 C54 117.1(5) . . ?
C52 C53 C62 123.3(5) . . ?
C54 C53 C62 119.6(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(6) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.9(6) . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 117.7(6) . . ?
C52 C57 C59 123.9(5) . . ?
C56 C57 C59 118.3(6) . . ?
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 . . ?
C57 C59 H59 107.8 . . ?
C57 C59 C60 109.8(6) . . ?
C58 C59 C57 112.1(6) . . ?
C58 C59 H59 107.8 . . ?
C58 C59 C60 111.4(6) . . ?
C60 C59 H59 107.8 . . ?
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 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C53 C62 C61 110.6(5) . . ?
C53 C62 H62 107.3 . . ?
C53 C62 C63 112.9(5) . . ?
C61 C62 H62 107.3 . . ?
C63 C62 C61 111.1(5) . . ?
C63 C62 H62 107.3 . . ?
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 . . ?
C3 N1 C13 109.9(4) . . ?
C3 N1 C40 122.9(4) . . ?
C40 N1 C13 116.7(4) . . ?
C3 N2 C12 110.3(4) . . ?
C3 N2 C52 127.3(4) . . ?
C52 N2 C12 120.2(4) . . ?
C5 N3 C15 110.7(5) . . ?
C5 N3 C16 123.2(4) . . ?
C16 N3 C15 120.6(5) . . ?
C5 N4 C14 109.6(5) . . ?
C5 N4 C28 130.7(5) . . ?
C28 N4 C14 118.8(5) . . ?
C4 P1 P2 102.91(19) . . ?
C1 P2 P1 104.18(18) . . ?
C26 C25A H25D 109.5 . . ?
C26 C25A H25E 109.5 . . ?
C26 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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
C1 C2 C3 N1 -22.2(8) . . . . ?
C1 C2 C3 N2 159.5(5) . . . . ?
C2 C1 P2 P1 -7.1(5) . . . . ?
C2 C3 N1 C13 -174.5(5) . . . . ?
C2 C3 N1 C40 -30.9(8) . . . . ?
C2 C3 N2 C12 -169.3(5) . . . . ?
C2 C3 N2 C52 -6.5(8) . . . . ?
C4 C5 N3 C15 169.9(5) . . . . ?
C4 C5 N3 C16 -36.4(8) . . . . ?
C4 C5 N4 C14 174.4(6) . . . . ?
C4 C5 N4 C28 -16.9(9) . . . . ?
C4 C6 C7 C8 -173.5(6) . . . . ?
C4 C6 C11 C10 174.2(5) . . . . ?
C5 C4 C6 C7 -83.1(7) . . . . ?
C5 C4 C6 C11 103.8(6) . . . . ?
C5 C4 P1 P2 -179.1(4) . . . . ?
C6 C4 C5 N3 -22.2(8) . . . . ?
C6 C4 C5 N4 157.3(5) . . . . ?
C6 C4 P1 P2 1.7(5) . . . . ?
C6 C7 C8 C9 -0.7(11) . . . . ?
C7 C6 C11 C10 0.9(8) . . . . ?
C7 C8 C9 C10 0.6(11) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C6 -1.0(9) . . . . ?
C11 C6 C7 C8 -0.1(9) . . . . ?
C12 C13 N1 C3 -17.5(5) . . . . ?
C12 C13 N1 C40 -163.5(4) . . . . ?
C13 C12 N2 C3 -22.4(6) . . . . ?
C13 C12 N2 C52 173.4(5) . . . . ?
C14 C15 N3 C5 20.3(7) . . . . ?
C14 C15 N3 C16 -134.2(5) . . . . ?
C15 C14 N4 C5 18.4(6) . . . . ?
C15 C14 N4 C28 -151.9(5) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C16 C17 C26 C25 -155.7(13) . . . . ?
C16 C17 C26 C27 92.1(8) . . . . ?
C16 C17 C26 C25A -135(3) . . . . ?
C16 C21 C23 C22 -100.0(8) . . . . ?
C16 C21 C23 C24 135.4(7) . . . . ?
C17 C16 C21 C20 -2.6(8) . . . . ?
C17 C16 C21 C23 171.5(5) . . . . ?
C17 C16 N3 C5 123.6(6) . . . . ?
C17 C16 N3 C15 -85.2(7) . . . . ?
C17 C18 C19 C20 -4.1(11) . . . . ?
C18 C17 C26 C25 27.2(15) . . . . ?
C18 C17 C26 C27 -85.0(8) . . . . ?
C18 C17 C26 C25A 48(3) . . . . ?
C18 C19 C20 C21 3.4(11) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C19 C20 C21 C23 -174.0(7) . . . . ?
C20 C21 C23 C22 73.8(9) . . . . ?
C20 C21 C23 C24 -50.9(9) . . . . ?
C21 C16 C17 C18 1.8(8) . . . . ?
C21 C16 C17 C26 -175.4(6) . . . . ?
C21 C16 N3 C5 -55.2(7) . . . . ?
C21 C16 N3 C15 96.0(7) . . . . ?
C26 C17 C18 C19 178.7(7) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C28 C29 C38 C37 -125.0(6) . . . . ?
C28 C29 C38 C39 111.8(6) . . . . ?
C28 C33 C35 C34 138.0(6) . . . . ?
C28 C33 C35 C36 -97.0(7) . . . . ?
C29 C28 C33 C32 2.0(8) . . . . ?
C29 C28 C33 C35 -179.2(5) . . . . ?
C29 C28 N4 C5 115.6(6) . . . . ?
C29 C28 N4 C14 -76.5(6) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C30 C29 C38 C37 53.1(7) . . . . ?
C30 C29 C38 C39 -70.0(7) . . . . ?
C30 C31 C32 C33 -2.1(10) . . . . ?
C31 C32 C33 C28 0.4(9) . . . . ?
C31 C32 C33 C35 -178.4(6) . . . . ?
C32 C33 C35 C34 -43.2(8) . . . . ?
C32 C33 C35 C36 81.8(7) . . . . ?
C33 C28 C29 C30 -2.7(8) . . . . ?
C33 C28 C29 C38 175.6(5) . . . . ?
C33 C28 N4 C5 -70.8(7) . . . . ?
C33 C28 N4 C14 97.0(6) . . . . ?
C38 C29 C30 C31 -177.3(5) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C40 C41 C50 C49 -132.4(6) . . . . ?
C40 C41 C50 C51 104.3(6) . . . . ?
C40 C45 C47 C46 123.1(6) . . . . ?
C40 C45 C47 C48 -111.7(7) . . . . ?
C41 C40 C45 C44 -2.7(9) . . . . ?
C41 C40 C45 C47 174.7(6) . . . . ?
C41 C40 N1 C3 129.5(5) . . . . ?
C41 C40 N1 C13 -89.2(6) . . . . ?
C41 C42 C43 C44 -2.7(11) . . . . ?
C42 C41 C50 C49 46.0(8) . . . . ?
C42 C41 C50 C51 -77.3(7) . . . . ?
C42 C43 C44 C45 1.9(11) . . . . ?
C43 C44 C45 C40 0.8(10) . . . . ?
C43 C44 C45 C47 -176.8(6) . . . . ?
C44 C45 C47 C46 -59.5(8) . . . . ?
C44 C45 C47 C48 65.7(8) . . . . ?
C45 C40 C41 C42 1.9(8) . . . . ?
C45 C40 C41 C50 -179.6(5) . . . . ?
C45 C40 N1 C3 -53.8(7) . . . . ?
C45 C40 N1 C13 87.5(6) . . . . ?
C50 C41 C42 C43 -177.7(6) . . . . ?
C52 C53 C54 C55 1.7(8) . . . . ?
C52 C53 C62 C61 -106.9(6) . . . . ?
C52 C53 C62 C63 127.9(6) . . . . ?
C52 C57 C59 C58 115.8(7) . . . . ?
C52 C57 C59 C60 -119.9(7) . . . . ?
C53 C52 C57 C56 0.6(8) . . . . ?
C53 C52 C57 C59 178.9(6) . . . . ?
C53 C52 N2 C3 114.9(6) . . . . ?
C53 C52 N2 C12 -83.8(6) . . . . ?
C53 C54 C55 C56 -0.4(10) . . . . ?
C54 C53 C62 C61 73.1(7) . . . . ?
C54 C53 C62 C63 -52.0(7) . . . . ?
C54 C55 C56 C57 -0.9(10) . . . . ?
C55 C56 C57 C52 0.9(9) . . . . ?
C55 C56 C57 C59 -177.6(6) . . . . ?
C56 C57 C59 C58 -65.9(8) . . . . ?
C56 C57 C59 C60 58.5(8) . . . . ?
C57 C52 C53 C54 -1.8(8) . . . . ?
C57 C52 C53 C62 178.3(5) . . . . ?
C57 C52 N2 C3 -69.3(7) . . . . ?
C57 C52 N2 C12 92.0(6) . . . . ?
C62 C53 C54 C55 -178.4(6) . . . . ?
N1 C3 N2 C12 12.1(5) . . . . ?
N1 C3 N2 C52 174.9(5) . . . . ?
N1 C40 C41 C42 178.6(5) . . . . ?
N1 C40 C41 C50 -2.9(8) . . . . ?
N1 C40 C45 C44 -179.3(6) . . . . ?
N1 C40 C45 C47 -2.0(9) . . . . ?
N2 C3 N1 C13 4.1(5) . . . . ?
N2 C3 N1 C40 147.6(5) . . . . ?
N2 C12 C13 N1 23.1(5) . . . . ?
N2 C52 C53 C54 173.8(5) . . . . ?
N2 C52 C53 C62 -6.1(7) . . . . ?
N2 C52 C57 C56 -174.9(5) . . . . ?
N2 C52 C57 C59 3.5(9) . . . . ?
N3 C5 N4 C14 -6.0(6) . . . . ?
N3 C5 N4 C28 162.7(5) . . . . ?
N3 C16 C17 C18 -177.0(5) . . . . ?
N3 C16 C17 C26 5.8(8) . . . . ?
N3 C16 C21 C20 176.2(5) . . . . ?
N3 C16 C21 C23 -9.7(8) . . . . ?
N4 C5 N3 C15 -9.7(6) . . . . ?
N4 C5 N3 C16 144.0(5) . . . . ?
N4 C14 C15 N3 -22.2(6) . . . . ?
N4 C28 C29 C30 170.8(5) . . . . ?
N4 C28 C29 C38 -11.0(7) . . . . ?
N4 C28 C33 C32 -171.3(5) . . . . ?
N4 C28 C33 C35 7.5(8) . . . . ?
O1 C1 C2 C3 -9.9(8) . . . . ?
O1 C1 P2 P1 175.7(4) . . . . ?
P1 C4 C5 N3 158.6(4) . . . . ?
P1 C4 C5 N4 -21.9(8) . . . . ?
P1 C4 C6 C7 96.1(6) . . . . ?
P1 C4 C6 C11 -77.0(6) . . . . ?
P2 C1 C2 C3 173.2(4) . . . . ?


_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# 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_14
_database_code_depnum_ccdc_archive 'CCDC 2385608'
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             
;
2024-09-22 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C F3 O3 S, C57 H81 N4 P2, 2(C6 H5 F), C3 H2 F'
_chemical_formula_sum            'C73 H93 F6 N4 O3 P2 S'
_chemical_formula_weight         1282.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      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                   13.0834(2)
_cell_length_b                   13.3184(2)
_cell_length_c                   20.9406(3)
_cell_angle_alpha                79.7010(10)
_cell_angle_beta                 86.7710(10)
_cell_angle_gamma                80.6750(10)
_cell_volume                     3541.26(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    34115
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      72.6990
_cell_measurement_theta_min      3.3980
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.89a (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 yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63032
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.687
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  31.00   1.00    2.50    --    2.00 -60.00 128.64  102
  2  ω     -4.00  21.00   1.00    2.50    --   34.00  91.00 120.65   25
  3  ω      2.00  27.00   1.00    2.50    --   38.00  87.00  -4.64   25
  4  ω      1.00  27.00   1.00    2.50    --   38.00  89.00-117.99   26
  5  ω    -87.00  -6.00   1.00    2.50    --  -40.70 125.00 150.00   81
  6  ω   -114.00 -15.00   1.00    2.50    --  -40.70 -57.00  60.00   99
  7  ω    -61.00  31.00   1.00    2.50    --  -40.70  38.00 150.00   92
  8  ω    -87.00  -6.00   1.00    2.50    --  -40.70 125.00 -30.00   81
  9  ω     16.00  41.00   1.00    2.50    --   50.00  82.00  81.95   25
 10  ω     16.00  41.00   1.00    2.50    --   50.00  81.00 148.70   25
 11  ω     16.00  41.00   1.00    2.50    --   50.00  82.00  26.82   25
 12  ω     16.00  42.00   1.00    2.50    --   50.00  82.00-101.66   26
 13  ω     16.00  41.00   1.00    2.50    --   50.00  81.00 -38.85   25
 14  ω     16.00  42.00   1.00    2.50    --   50.00  82.00-166.14   26
 15  ω     32.00  58.00   1.00    2.50    --   62.00  69.00 -67.48   26
 16  ω     35.00  61.00   1.00    2.50    --   66.00  71.00 119.16   26
 17  ω     38.00  64.00   1.00    2.50    --   66.00  69.00 -40.64   26
 18  ω     35.00  65.00   1.00    2.50    --   66.00  70.00-121.37   30
 19  ω     39.00  99.00   1.00    2.50    --   70.00  71.00  26.27   60
 20  ω     39.00  65.00   1.00    2.50    --   70.00  70.00  74.70   26
 21  ω    100.00 141.00   1.00    2.50    --   70.00  70.00  74.70   41
 22  ω     39.00  92.00   1.00    2.50    --   70.00  71.00 -12.72   53
 23  ω     45.00  70.00   1.00    5.00    --   74.00  61.00 -89.41   25
 24  ω     43.00  69.00   1.00    5.00    --   74.00  69.00 133.63   26
 25  ω     52.00  78.00   1.00    5.00    --   78.00  59.00  82.94   26
 26  ω     48.00 113.00   1.00    5.00    --   78.00  68.00-170.26   65
 27  ω     47.00  77.00   1.00    5.00    --   78.00  70.00 167.01   30
 28  ω     47.00  73.00   1.00    5.00    --   78.00  71.00 -79.73   26
 29  ω     52.00  78.00   1.00    5.00    --   82.00  64.00 147.55   26
 30  ω     55.00  81.00   1.00    5.00    --   86.00  70.00 -65.13   26
 31  ω    125.00 152.00   1.00    5.00    --   90.00  69.00  82.50   27
 32  ω     59.00  95.00   1.00    5.00    --   90.00  71.00  -0.46   36
 33  ω     59.00  85.00   1.00    5.00    --   90.00  69.00  82.50   26
 34  ω     64.00  90.00   1.00    5.00    --   94.00  66.00 177.15   26
 35  ω    115.00 151.00   1.00    5.00    --   94.00  68.00 -38.42   36
 36  ω     64.00 103.00   1.00    5.00    --   94.00  68.00 -38.42   39
 37  ω     65.00 162.00   1.00    5.00    --   94.00  62.00 117.79   97
 38  ω     65.00 145.00   1.00    5.00    --   94.00  61.00-137.16   80
 39  ω    116.00 162.00   1.00    5.00    --   98.00  68.00-120.10   46
 40  ω     68.00  94.00   1.00    5.00    --   98.00  68.00-120.10   26
 41  ω    127.00 167.00   1.00    5.00    --  102.00  55.00  54.49   40
 42  ω     75.00 111.00   1.00    5.00    --  102.00  55.00  54.49   36
 43  ω     30.00 105.00   1.00    5.00    --  104.23 -94.00-120.00   75
 44  ω     39.00 107.00   1.00    5.00    --  104.23-101.00  46.30   68
 45  ω    112.00 170.00   1.00    5.00    --  104.23  61.00 -90.00   58
 46  ω     75.00 106.00   1.00    5.00    --  104.23  61.00 -90.00   31
 47  ω     75.00 176.00   1.00    5.00    --  104.23  60.00  87.52  101
 48  ω     79.00 176.00   1.00    5.00    --  104.23  65.00 178.14   97
 49  ω     34.00 112.00   1.00    5.00    --  104.23-125.00-120.00   78
 50  ω     75.00 167.00   1.00    5.00    --  104.23  61.00 150.00   92
 51  ω     87.00 112.00   1.00    5.00    --  104.23-125.00 120.00   25
 52  ω     37.00  75.00   1.00    5.00    --  104.23-125.00 120.00   38
 53  ω    122.00 169.00   1.00    5.00    --  104.23  61.00  30.00   47
 54  ω     75.00 101.00   1.00    5.00    --  104.23  61.00  30.00   26
 55  ω     81.00 110.00   1.00    5.00    --  104.23-125.00  30.00   29
 56  ω     75.00 162.00   1.00    5.00    --  104.23  61.00   0.00   87
 57  ω     53.00 129.00   1.00    5.00    --  104.23 -61.00  60.00   76
 58  ω     75.00 163.00   1.00    5.00    --  104.23  61.00 -60.00   88
 59  ω     36.00 130.00   1.00    5.00    --  104.23 -61.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0297880000
_diffrn_orient_matrix_UB_12      -0.0595349000
_diffrn_orient_matrix_UB_13      0.0681174000
_diffrn_orient_matrix_UB_21      -0.1139637000
_diffrn_orient_matrix_UB_22      -0.0136328000
_diffrn_orient_matrix_UB_23      0.0154647000
_diffrn_orient_matrix_UB_31      0.0193655000
_diffrn_orient_matrix_UB_32      -0.1021295000
_diffrn_orient_matrix_UB_33      -0.0267637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12095
_reflns_number_total             13789
_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 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     828
_refine_ls_number_reflns         13789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0975P)²+2.6149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1743
_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: H65(0.5) H66(0.5) F6(0.5) F7(0.5)
3.a Ternary CH refined with riding coordinates:
 C1(H1), C15(H15), C18(H18), C27(H27), C30(H30), C41(H41), C44(H44), C53(H53),
 C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C32(H32A,H32B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24), C36(H36),
 C37(H37), C38(H38), C48(H48), C49(H49), C50(H50), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C52(H52A,H52B,H52C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C)
;
_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
C58 C 0.6897(3) 0.2999(4) 0.11487(17) 0.0821(12) Uani 1 1 d . . . . .
F1 F 0.60411(18) 0.3674(3) 0.11146(11) 0.1429(15) Uani 1 1 d . . . . .
F2 F 0.6627(2) 0.2068(3) 0.11328(16) 0.1530(16) Uani 1 1 d . . . . .
F3 F 0.74714(18) 0.3233(3) 0.06187(10) 0.1136(10) Uani 1 1 d . . . . .
O1 O 0.7751(3) 0.39901(19) 0.18220(12) 0.0904(9) Uani 1 1 d . . . . .
O2 O 0.68486(17) 0.26631(16) 0.23841(10) 0.0641(6) Uani 1 1 d . . . . .
O3 O 0.84670(19) 0.2219(2) 0.18202(18) 0.1066(10) Uani 1 1 d . . . . .
S1 S 0.75780(5) 0.29538(5) 0.18717(3) 0.05074(17) Uani 1 1 d . . . . .
C1 C 0.32056(14) 0.65391(14) 0.27121(9) 0.0256(4) Uani 1 1 d . . . . .
H1 H 0.267999 0.652759 0.238581 0.031 Uiso 1 1 calc R U . . .
C2 C 0.40326(14) 0.56609(14) 0.27365(8) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.23970(15) 0.85136(15) 0.22068(10) 0.0279(4) Uani 1 1 d . . . . .
H3 H 0.223307 0.810475 0.191006 0.034 Uiso 1 1 calc R U . . .
C4 C 0.18890(14) 0.95127(14) 0.21232(9) 0.0245(4) Uani 1 1 d . . . . .
C5 C 0.11953(17) 0.69664(19) 0.33051(13) 0.0440(5) Uani 1 1 d . . . . .
H5A H 0.075705 0.715633 0.367339 0.066 Uiso 1 1 calc R U . . .
H5B H 0.101976 0.633106 0.319525 0.066 Uiso 1 1 calc R U . . .
H5C H 0.107947 0.752463 0.293014 0.066 Uiso 1 1 calc R U . . .
C6 C 0.12759(18) 1.12314(16) 0.22183(12) 0.0390(5) Uani 1 1 d . . . . .
H6A H 0.175533 1.170873 0.201597 0.047 Uiso 1 1 calc R U . . .
H6B H 0.081071 1.156152 0.253650 0.047 Uiso 1 1 calc R U . . .
C7 C 0.06641(18) 1.09229(17) 0.17103(11) 0.0385(5) Uani 1 1 d . . . . .
H7A H -0.004178 1.081916 0.187559 0.046 Uiso 1 1 calc R U . . .
H7B H 0.061373 1.144585 0.130818 0.046 Uiso 1 1 calc R U . . .
C8 C 0.11010(15) 0.94263(15) 0.10894(9) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.17935(16) 0.94474(17) 0.05513(10) 0.0335(4) Uani 1 1 d . . . . .
C10 C 0.15770(18) 0.89791(19) 0.00415(11) 0.0412(5) Uani 1 1 d . . . . .
H10 H 0.203565 0.898385 -0.032688 0.049 Uiso 1 1 calc R U . . .
C11 C 0.0706(2) 0.8508(2) 0.00620(12) 0.0452(5) Uani 1 1 d . . . . .
H11 H 0.055916 0.821237 -0.029676 0.054 Uiso 1 1 calc R U . . .
C12 C 0.00526(18) 0.84651(19) 0.06014(12) 0.0425(5) Uani 1 1 d . . . . .
H12 H -0.053644 0.812745 0.061418 0.051 Uiso 1 1 calc R U . . .
C13 C 0.02414(16) 0.89110(16) 0.11312(10) 0.0328(4) Uani 1 1 d . . . . .
C14 C -0.15245(17) 0.9491(2) 0.15982(12) 0.0445(5) Uani 1 1 d . . . . .
H14A H -0.142376 1.021346 0.146796 0.067 Uiso 1 1 calc R U . . .
H14B H -0.196163 0.942128 0.199443 0.067 Uiso 1 1 calc R U . . .
H14C H -0.186192 0.927594 0.125005 0.067 Uiso 1 1 calc R U . . .
C15 C -0.04702(16) 0.88069(18) 0.17266(11) 0.0385(5) Uani 1 1 d . . . . .
H15 H -0.014060 0.904703 0.207973 0.046 Uiso 1 1 calc R U . . .
C16 C -0.0615(2) 0.7681(2) 0.19671(14) 0.0539(7) Uani 1 1 d . . . . .
H16A H -0.100825 0.745028 0.165056 0.081 Uiso 1 1 calc R U . . .
H16B H -0.099381 0.762655 0.238598 0.081 Uiso 1 1 calc R U . . .
H16C H 0.006481 0.724480 0.201837 0.081 Uiso 1 1 calc R U . . .
C17 C 0.2551(3) 1.1102(2) 0.03397(16) 0.0634(8) Uani 1 1 d . . . . .
H17A H 0.229030 1.128197 -0.010236 0.095 Uiso 1 1 calc R U . . .
H17B H 0.319185 1.138778 0.035575 0.095 Uiso 1 1 calc R U . . .
H17C H 0.203076 1.138919 0.064070 0.095 Uiso 1 1 calc R U . . .
C18 C 0.27683(18) 0.9932(2) 0.05339(11) 0.0436(5) Uani 1 1 d . . . . .
H18 H 0.303687 0.977656 0.098432 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3625(2) 0.9465(3) 0.00886(15) 0.0675(9) Uani 1 1 d . . . . .
H19A H 0.371128 0.870951 0.019377 0.101 Uiso 1 1 calc R U . . .
H19B H 0.427877 0.969758 0.015481 0.101 Uiso 1 1 calc R U . . .
H19C H 0.343096 0.969100 -0.036566 0.101 Uiso 1 1 calc R U . . .
C20 C 0.26502(16) 1.01665(15) 0.29777(10) 0.0319(4) Uani 1 1 d . . . . .
C21 C 0.36360(17) 1.03883(16) 0.27525(11) 0.0357(5) Uani 1 1 d . . . . .
C22 C 0.44031(19) 1.02642(19) 0.32069(13) 0.0443(5) Uani 1 1 d . . . . .
H22 H 0.507349 1.041502 0.306715 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4205(2) 0.9926(2) 0.38562(13) 0.0485(6) Uani 1 1 d . . . . .
H23 H 0.474249 0.983085 0.415779 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3232(2) 0.97248(19) 0.40709(12) 0.0446(5) Uani 1 1 d . . . . .
H24 H 0.310561 0.949722 0.452066 0.053 Uiso 1 1 calc R U . . .
C25 C 0.24285(17) 0.98492(17) 0.36400(11) 0.0356(4) Uani 1 1 d . . . . .
C26 C 0.0711(2) 1.0666(2) 0.40371(14) 0.0546(6) Uani 1 1 d . . . . .
H26A H 0.102733 1.088520 0.439196 0.082 Uiso 1 1 calc R U . . .
H26B H 0.000296 1.054749 0.416761 0.082 Uiso 1 1 calc R U . . .
H26C H 0.069255 1.120609 0.365096 0.082 Uiso 1 1 calc R U . . .
C27 C 0.13495(19) 0.96658(19) 0.38822(11) 0.0419(5) Uani 1 1 d . . . . .
H27 H 0.100368 0.945174 0.352553 0.050 Uiso 1 1 calc R U . . .
C28 C 0.1343(2) 0.8816(2) 0.44810(13) 0.0533(6) Uani 1 1 d . . . . .
H28A H 0.180165 0.819167 0.439806 0.080 Uiso 1 1 calc R U . . .
H28B H 0.063640 0.866262 0.457291 0.080 Uiso 1 1 calc R U . . .
H28C H 0.158631 0.905087 0.485500 0.080 Uiso 1 1 calc R U . . .
C29 C 0.4047(3) 1.1894(2) 0.19236(15) 0.0568(7) Uani 1 1 d . . . . .
H29A H 0.343779 1.231756 0.208576 0.085 Uiso 1 1 calc R U . . .
H29B H 0.414965 1.213398 0.145754 0.085 Uiso 1 1 calc R U . . .
H29C H 0.465987 1.195436 0.215367 0.085 Uiso 1 1 calc R U . . .
C30 C 0.38785(18) 1.07596(17) 0.20394(12) 0.0396(5) Uani 1 1 d . . . . .
H30 H 0.326311 1.071834 0.178832 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4811(2) 1.0090(2) 0.17793(14) 0.0522(6) Uani 1 1 d . . . . .
H31A H 0.543730 1.015911 0.199293 0.078 Uiso 1 1 calc R U . . .
H31B H 0.489155 1.031363 0.130975 0.078 Uiso 1 1 calc R U . . .
H31C H 0.470382 0.936584 0.186807 0.078 Uiso 1 1 calc R U . . .
C32 C 0.48097(15) 0.40062(15) 0.26284(11) 0.0321(4) Uani 1 1 d . . . . .
H32A H 0.501973 0.388060 0.218438 0.038 Uiso 1 1 calc R U . . .
H32B H 0.473277 0.334061 0.291071 0.038 Uiso 1 1 calc R U . . .
C33 C 0.55865(15) 0.45489(15) 0.29002(11) 0.0334(4) Uani 1 1 d . . . . .
H33A H 0.576551 0.421661 0.334996 0.040 Uiso 1 1 calc R U . . .
H33B H 0.622862 0.454940 0.262643 0.040 Uiso 1 1 calc R U . . .
C34 C 0.28506(14) 0.45198(14) 0.24913(10) 0.0279(4) Uani 1 1 d . . . . .
C35 C 0.22760(15) 0.40262(15) 0.30059(10) 0.0316(4) Uani 1 1 d . . . . .
C36 C 0.13175(18) 0.37995(19) 0.28652(13) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.090753 0.347207 0.320356 0.051 Uiso 1 1 calc R U . . .
C37 C 0.09565(18) 0.4045(2) 0.22398(13) 0.0471(6) Uani 1 1 d . . . . .
H37 H 0.030534 0.387793 0.215218 0.057 Uiso 1 1 calc R U . . .
C38 C 0.15307(18) 0.45277(19) 0.17443(12) 0.0433(5) Uani 1 1 d . . . . .
H38 H 0.126716 0.469262 0.131837 0.052 Uiso 1 1 calc R U . . .
C39 C 0.24979(17) 0.47831(16) 0.18528(11) 0.0345(4) Uani 1 1 d . . . . .
C40 C 0.3475(2) 0.4625(2) 0.07989(14) 0.0560(7) Uani 1 1 d . . . . .
H40A H 0.390322 0.399658 0.101423 0.084 Uiso 1 1 calc R U . . .
H40B H 0.388552 0.498802 0.045364 0.084 Uiso 1 1 calc R U . . .
H40C H 0.287599 0.444090 0.061094 0.084 Uiso 1 1 calc R U . . .
C41 C 0.30981(19) 0.53302(18) 0.12959(11) 0.0416(5) Uani 1 1 d . . . . .
H41 H 0.372167 0.551231 0.147694 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2457(2) 0.6333(2) 0.09638(13) 0.0541(7) Uani 1 1 d . . . . .
H42A H 0.187629 0.616987 0.074589 0.081 Uiso 1 1 calc R U . . .
H42B H 0.289463 0.670965 0.064299 0.081 Uiso 1 1 calc R U . . .
H42C H 0.218974 0.676041 0.128972 0.081 Uiso 1 1 calc R U . . .
C43 C 0.3103(2) 0.2567(2) 0.38385(13) 0.0512(6) Uani 1 1 d . . . . .
H43A H 0.254382 0.216595 0.381849 0.077 Uiso 1 1 calc R U . . .
H43B H 0.339010 0.239550 0.427374 0.077 Uiso 1 1 calc R U . . .
H43C H 0.364937 0.240066 0.351723 0.077 Uiso 1 1 calc R U . . .
C44 C 0.26746(17) 0.37211(17) 0.36916(11) 0.0360(5) Uani 1 1 d . . . . .
H44 H 0.325849 0.410979 0.372082 0.043 Uiso 1 1 calc R U . . .
C45 C 0.1852(2) 0.3996(2) 0.42078(13) 0.0523(6) Uani 1 1 d . . . . .
H45A H 0.157002 0.473234 0.410693 0.079 Uiso 1 1 calc R U . . .
H45B H 0.216609 0.384414 0.463507 0.079 Uiso 1 1 calc R U . . .
H45C H 0.129195 0.358637 0.421195 0.079 Uiso 1 1 calc R U . . .
C46 C 0.55647(14) 0.64652(15) 0.28896(10) 0.0277(4) Uani 1 1 d . . . . .
C47 C 0.57016(15) 0.67626(16) 0.34849(10) 0.0318(4) Uani 1 1 d . . . . .
C48 C 0.62391(18) 0.75863(19) 0.34694(12) 0.0410(5) Uani 1 1 d . . . . .
H48 H 0.634398 0.781042 0.386335 0.049 Uiso 1 1 calc R U . . .
C49 C 0.66215(18) 0.80822(19) 0.28951(13) 0.0448(5) Uani 1 1 d . . . . .
H49 H 0.697629 0.865034 0.289588 0.054 Uiso 1 1 calc R U . . .
C50 C 0.64943(17) 0.77616(18) 0.23164(12) 0.0414(5) Uani 1 1 d . . . . .
H50 H 0.676799 0.811026 0.192430 0.050 Uiso 1 1 calc R U . . .
C51 C 0.59722(15) 0.69366(16) 0.22983(10) 0.0324(4) Uani 1 1 d . . . . .
C52 C 0.6871(2) 0.6456(2) 0.12709(13) 0.0536(6) Uani 1 1 d . . . . .
H52A H 0.710764 0.712609 0.114099 0.080 Uiso 1 1 calc R U . . .
H52B H 0.677055 0.617051 0.088288 0.080 Uiso 1 1 calc R U . . .
H52C H 0.739109 0.598113 0.154163 0.080 Uiso 1 1 calc R U . . .
C53 C 0.58476(18) 0.65954(18) 0.16559(11) 0.0389(5) Uani 1 1 d . . . . .
H53 H 0.560073 0.591039 0.175496 0.047 Uiso 1 1 calc R U . . .
C54 C 0.5033(2) 0.7348(2) 0.12451(13) 0.0545(7) Uani 1 1 d . . . . .
H54A H 0.438015 0.743261 0.149686 0.082 Uiso 1 1 calc R U . . .
H54B H 0.492507 0.707629 0.085320 0.082 Uiso 1 1 calc R U . . .
H54C H 0.527208 0.801840 0.112136 0.082 Uiso 1 1 calc R U . . .
C55 C 0.6225(2) 0.5515(2) 0.44911(13) 0.0540(7) Uani 1 1 d . . . . .
H55A H 0.651430 0.497539 0.424057 0.081 Uiso 1 1 calc R U . . .
H55B H 0.597910 0.519577 0.491831 0.081 Uiso 1 1 calc R U . . .
H55C H 0.676088 0.592593 0.454602 0.081 Uiso 1 1 calc R U . . .
C56 C 0.53164(17) 0.62180(18) 0.41289(10) 0.0364(5) Uani 1 1 d . . . . .
H56 H 0.481263 0.577385 0.403893 0.044 Uiso 1 1 calc R U . . .
C57 C 0.4758(2) 0.6979(2) 0.45523(13) 0.0534(6) Uani 1 1 d . . . . .
H57A H 0.525009 0.739353 0.466963 0.080 Uiso 1 1 calc R U . . .
H57B H 0.447475 0.659487 0.494761 0.080 Uiso 1 1 calc R U . . .
H57C H 0.419287 0.743588 0.430982 0.080 Uiso 1 1 calc R U . . .
N1 N 0.50184(12) 0.56098(12) 0.28804(8) 0.0259(3) Uani 1 1 d . . . . .
N2 N 0.38444(12) 0.47541(12) 0.26260(8) 0.0261(3) Uani 1 1 d . . . . .
N3 N 0.18467(13) 1.02325(12) 0.25250(8) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.12893(12) 0.99524(12) 0.16011(8) 0.0285(3) Uani 1 1 d . . . . .
P1 P 0.25688(4) 0.67544(4) 0.35246(3) 0.03530(14) Uani 1 1 d . . . . .
P2 P 0.33202(4) 0.78847(4) 0.27968(2) 0.02818(13) Uani 1 1 d . . . . .
C65 C 0.0985(2) 0.5833(3) 0.55875(14) 0.0618(8) Uani 1 1 d . . . . .
H65 H 0.078771 0.602819 0.514758 0.074 Uiso 0.5 1 calc R U P A 1
C66 C 0.0982(2) 0.4848(3) 0.58944(16) 0.0600(7) Uani 1 1 d . . . . .
H66 H 0.077561 0.435638 0.567041 0.072 Uiso 0.5 1 calc R U P B 2
C67 C 0.1274(3) 0.6551(3) 0.59093(17) 0.0674(8) Uani 1 1 d . . . . .
H67 H 0.126945 0.724275 0.569443 0.081 Uiso 1 1 calc R U . . .
C68 C 0.1566(2) 0.6264(3) 0.65400(16) 0.0652(8) Uani 1 1 d . . . . .
H68 H 0.177319 0.675707 0.676219 0.078 Uiso 1 1 calc R U . . .
C69 C 0.1563(2) 0.5281(3) 0.68504(14) 0.0633(8) Uani 1 1 d . . . . .
H69 H 0.175940 0.508946 0.729066 0.076 Uiso 1 1 calc R U . . .
C70 C 0.1276(2) 0.4557(3) 0.65297(17) 0.0653(8) Uani 1 1 d . . . . .
H70 H 0.128104 0.386460 0.674477 0.078 Uiso 1 1 calc R U . . .
F6 F 0.0659(3) 0.6271(4) 0.49733(17) 0.0815(12) Uani 0.5 1 d . . P C 2
F7 F 0.0744(3) 0.4029(4) 0.5656(2) 0.0838(12) Uani 0.5 1 d . . P D 1
C71 C -0.0134(3) 1.4126(3) 0.04335(18) 0.0716(9) Uani 1 1 d . . . . .
H71 H -0.020945 1.350853 0.072695 0.086 Uiso 1 1 calc R U . . .
C72 C -0.0786(3) 1.5000(3) 0.04676(18) 0.0699(9) Uani 1 1 d . . . . .
H72 H -0.133273 1.501960 0.078588 0.084 Uiso 1 1 calc R U . . .
C73 C 0.0643(3) 1.4137(3) -0.0030(2) 0.0784(11) Uani 1 1 d . . . . .
F5 F 0.1207(4) 1.3298(4) -0.0027(4) 0.242(3) Uani 1 1 d . . . . .
C59 C 0.7488(3) 0.0690(3) 0.35109(15) 0.0675(9) Uani 1 1 d . . . . .
H59 H 0.719591 0.136487 0.330950 0.081 Uiso 1 1 calc R U . . .
C60 C 0.8324(3) 0.0173(4) 0.32411(17) 0.0797(11) Uani 1 1 d . . . . .
H60 H 0.862304 0.048704 0.284719 0.096 Uiso 1 1 calc R U . . .
C61 C 0.8741(3) -0.0788(4) 0.3524(2) 0.0838(11) Uani 1 1 d . . . . .
H61 H 0.932945 -0.114332 0.332798 0.101 Uiso 1 1 calc R U . . .
C62 C 0.8317(3) -0.1256(3) 0.4096(2) 0.0777(11) Uani 1 1 d . . . . .
H62 H 0.861072 -0.193200 0.429320 0.093 Uiso 1 1 calc R U . . .
C63 C 0.7456(3) -0.0728(3) 0.43815(14) 0.0653(9) Uani 1 1 d . . . . .
H63 H 0.715105 -0.103100 0.477663 0.078 Uiso 1 1 calc R U . . .
C64 C 0.7069(2) 0.0233(3) 0.40755(14) 0.0576(7) Uani 1 1 d . . . . .
F4 F 0.6241(2) 0.0784(2) 0.43347(13) 0.1101(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C58 F1 1.314(5) . ?
C58 F2 1.349(5) . ?
C58 F3 1.324(4) . ?
C58 S1 1.787(4) . ?
O1 S1 1.419(2) . ?
O2 S1 1.438(2) . ?
O3 S1 1.406(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.455(2) . ?
C1 P1 1.900(2) . ?
C1 P2 1.8625(19) . ?
C2 N1 1.329(2) . ?
C2 N2 1.332(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(3) . ?
C3 P2 1.777(2) . ?
C4 N3 1.377(2) . ?
C4 N4 1.369(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 P1 1.845(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.517(3) . ?
C6 N3 1.472(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N4 1.461(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.400(3) . ?
C8 N4 1.433(3) . ?
C9 C10 1.392(3) . ?
C9 C18 1.516(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(3) . ?
C13 C15 1.513(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.534(3) . ?
C15 H15 1.0000 . ?
C15 C16 1.533(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.522(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.542(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.407(3) . ?
C20 C25 1.404(3) . ?
C20 N3 1.437(3) . ?
C21 C22 1.392(3) . ?
C21 C30 1.519(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 C27 1.515(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.530(4) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.537(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.526(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.526(3) . ?
C32 N2 1.476(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N1 1.481(2) . ?
C34 C35 1.405(3) . ?
C34 C39 1.405(3) . ?
C34 N2 1.439(2) . ?
C35 C36 1.395(3) . ?
C35 C44 1.518(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.373(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.403(3) . ?
C39 C41 1.512(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.533(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.530(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.531(3) . ?
C44 H44 1.0000 . ?
C44 C45 1.531(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.403(3) . ?
C46 C51 1.403(3) . ?
C46 N1 1.443(2) . ?
C47 C48 1.391(3) . ?
C47 C56 1.514(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.374(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(3) . ?
C51 C53 1.520(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C53 1.526(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.526(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.533(3) . ?
C56 H56 1.0000 . ?
C56 C57 1.535(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
P1 P2 2.2463(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.355(5) . ?
C65 C67 1.373(5) . ?
C65 F6 1.375(4) . ?
C66 H66 0.9500 . ?
C66 C70 1.376(5) . ?
C66 F7 1.363(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.366(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.354(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.378(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.337(5) . ?
C71 C73 1.366(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.368(6) 2_585 ?
C73 F5 1.234(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.347(6) . ?
C59 C64 1.359(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.351(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.377(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.392(5) . ?
C63 H63 0.9500 . ?
C63 C64 1.356(5) . ?
C64 F4 1.351(4) . ?

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
F1 C58 F2 107.4(3) . . ?
F1 C58 F3 108.2(4) . . ?
F1 C58 S1 111.9(2) . . ?
F2 C58 S1 110.2(3) . . ?
F3 C58 F2 106.9(3) . . ?
F3 C58 S1 112.0(2) . . ?
O1 S1 C58 102.5(2) . . ?
O1 S1 O2 113.03(15) . . ?
O2 S1 C58 103.66(15) . . ?
O3 S1 C58 104.0(2) . . ?
O3 S1 O1 115.8(2) . . ?
O3 S1 O2 115.56(16) . . ?
C2 C1 H1 111.5 . . ?
C2 C1 P1 115.59(13) . . ?
C2 C1 P2 127.48(14) . . ?
P1 C1 H1 111.5 . . ?
P2 C1 H1 111.5 . . ?
P2 C1 P1 73.32(7) . . ?
N1 C2 C1 128.07(16) . . ?
N1 C2 N2 111.12(16) . . ?
N2 C2 C1 120.78(16) . . ?
C4 C3 H3 115.7 . . ?
C4 C3 P2 128.56(15) . . ?
P2 C3 H3 115.7 . . ?
C3 C4 N3 128.96(18) . . ?
N4 C4 C3 123.23(17) . . ?
N4 C4 N3 107.78(16) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P1 C5 H5A 109.5 . . ?
P1 C5 H5B 109.5 . . ?
P1 C5 H5C 109.5 . . ?
H6A C6 H6B 109.2 . . ?
C7 C6 H6A 111.3 . . ?
C7 C6 H6B 111.3 . . ?
N3 C6 H6A 111.3 . . ?
N3 C6 H6B 111.3 . . ?
N3 C6 C7 102.40(17) . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
H7A C7 H7B 109.3 . . ?
N4 C7 C6 101.90(16) . . ?
N4 C7 H7A 111.4 . . ?
N4 C7 H7B 111.4 . . ?
C9 C8 N4 118.39(18) . . ?
C13 C8 C9 121.51(19) . . ?
C13 C8 N4 120.10(18) . . ?
C8 C9 C18 121.18(19) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C18 120.7(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.1(2) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C15 122.58(19) . . ?
C12 C13 C8 118.0(2) . . ?
C12 C13 C15 119.41(19) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C13 C15 C14 111.30(18) . . ?
C13 C15 H15 107.8 . . ?
C13 C15 C16 111.6(2) . . ?
C14 C15 H15 107.8 . . ?
C16 C15 C14 110.30(19) . . ?
C16 C15 H15 107.8 . . ?
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 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C9 C18 C17 112.0(2) . . ?
C9 C18 H18 107.3 . . ?
C9 C18 C19 112.1(2) . . ?
C17 C18 H18 107.3 . . ?
C17 C18 C19 110.5(2) . . ?
C19 C18 H18 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N3 120.10(19) . . ?
C25 C20 C21 121.7(2) . . ?
C25 C20 N3 118.17(19) . . ?
C20 C21 C30 122.3(2) . . ?
C22 C21 C20 117.9(2) . . ?
C22 C21 C30 119.8(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.2(2) . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C27 121.4(2) . . ?
C24 C25 C20 117.7(2) . . ?
C24 C25 C27 120.9(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C26 110.3(2) . . ?
C25 C27 H27 107.9 . . ?
C25 C27 C28 113.5(2) . . ?
C26 C27 H27 107.9 . . ?
C26 C27 C28 109.1(2) . . ?
C28 C27 H27 107.9 . . ?
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 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C21 C30 C29 110.7(2) . . ?
C21 C30 H30 107.7 . . ?
C21 C30 C31 112.5(2) . . ?
C29 C30 H30 107.7 . . ?
C31 C30 C29 110.3(2) . . ?
C31 C30 H30 107.7 . . ?
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 . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
N2 C32 H32A 111.3 . . ?
N2 C32 H32B 111.3 . . ?
N2 C32 C33 102.57(15) . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
N1 C33 C32 102.79(15) . . ?
N1 C33 H33A 111.2 . . ?
N1 C33 H33B 111.2 . . ?
C35 C34 N2 118.38(17) . . ?
C39 C34 C35 122.65(18) . . ?
C39 C34 N2 118.97(18) . . ?
C34 C35 C44 122.30(17) . . ?
C36 C35 C34 117.5(2) . . ?
C36 C35 C44 120.1(2) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(2) . . ?
C39 C38 H38 119.3 . . ?
C34 C39 C41 123.31(19) . . ?
C38 C39 C34 116.9(2) . . ?
C38 C39 C41 119.8(2) . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C39 C41 C40 111.2(2) . . ?
C39 C41 H41 107.9 . . ?
C39 C41 C42 111.6(2) . . ?
C40 C41 H41 107.9 . . ?
C42 C41 C40 110.2(2) . . ?
C42 C41 H41 107.9 . . ?
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 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
C35 C44 C43 110.90(19) . . ?
C35 C44 H44 107.7 . . ?
C35 C44 C45 112.88(19) . . ?
C43 C44 H44 107.7 . . ?
C43 C44 C45 109.8(2) . . ?
C45 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 122.94(18) . . ?
C47 C46 N1 119.21(17) . . ?
C51 C46 N1 117.80(17) . . ?
C46 C47 C56 123.19(18) . . ?
C48 C47 C46 117.09(19) . . ?
C48 C47 C56 119.71(19) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(2) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(2) . . ?
C51 C50 H50 119.4 . . ?
C46 C51 C53 122.91(18) . . ?
C50 C51 C46 117.0(2) . . ?
C50 C51 C53 120.10(19) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
C51 C53 C52 112.1(2) . . ?
C51 C53 H53 107.7 . . ?
C51 C53 C54 111.37(19) . . ?
C52 C53 H53 107.7 . . ?
C52 C53 C54 110.1(2) . . ?
C54 C53 H53 107.7 . . ?
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 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C47 C56 C55 109.76(19) . . ?
C47 C56 H56 108.1 . . ?
C47 C56 C57 112.3(2) . . ?
C55 C56 H56 108.1 . . ?
C55 C56 C57 110.4(2) . . ?
C57 C56 H56 108.1 . . ?
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 . . ?
C2 N1 C33 110.92(15) . . ?
C2 N1 C46 127.02(16) . . ?
C46 N1 C33 120.92(15) . . ?
C2 N2 C32 111.07(15) . . ?
C2 N2 C34 125.87(15) . . ?
C34 N2 C32 123.00(15) . . ?
C4 N3 C6 110.36(16) . . ?
C4 N3 C20 120.88(16) . . ?
C20 N3 C6 121.85(17) . . ?
C4 N4 C7 111.05(16) . . ?
C4 N4 C8 124.38(16) . . ?
C8 N4 C7 122.93(16) . . ?
C1 P1 P2 52.58(6) . . ?
C5 P1 C1 99.63(10) . . ?
C5 P1 P2 105.48(8) . . ?
C1 P2 P1 54.10(6) . . ?
C3 P2 C1 96.57(9) . . ?
C3 P2 P1 108.55(7) . . ?
C66 C65 H65 119.8 . . ?
C66 C65 C67 120.3(3) . . ?
C66 C65 F6 128.0(4) . . ?
C67 C65 H65 119.9 . . ?
C67 C65 F6 111.6(3) . . ?
C65 C66 H66 119.9 . . ?
C65 C66 C70 120.2(3) . . ?
C65 C66 F7 128.9(4) . . ?
C70 C66 H66 119.9 . . ?
F7 C66 C70 110.9(4) . . ?
C65 C67 H67 120.2 . . ?
C68 C67 C65 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.4(3) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.2(3) . . ?
C70 C69 H69 119.9 . . ?
C66 C70 C69 119.2(3) . . ?
C66 C70 H70 120.4 . . ?
C69 C70 H70 120.4 . . ?
C72 C71 H71 120.6 . . ?
C72 C71 C73 118.9(3) . . ?
C73 C71 H71 120.6 . . ?
C71 C72 H72 121.0 . . ?
C71 C72 C73 118.0(3) . 2_585 ?
C73 C72 H72 121.0 2_585 . ?
C71 C73 C72 123.1(3) . 2_585 ?
F5 C73 C71 114.5(5) . . ?
F5 C73 C72 122.3(5) . 2_585 ?
C60 C59 H59 120.5 . . ?
C60 C59 C64 119.0(3) . . ?
C64 C59 H59 120.5 . . ?
C59 C60 H60 119.6 . . ?
C59 C60 C61 120.8(3) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 120.3 . . ?
C61 C62 C63 119.4(4) . . ?
C63 C62 H62 120.3 . . ?
C62 C63 H63 121.2 . . ?
C64 C63 C62 117.6(3) . . ?
C64 C63 H63 121.2 . . ?
C63 C64 C59 122.8(3) . . ?
F4 C64 C59 117.1(3) . . ?
F4 C64 C63 120.1(3) . . ?

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
F1 C58 S1 O1 -57.9(4) . . . . ?
F1 C58 S1 O2 59.9(4) . . . . ?
F1 C58 S1 O3 -178.9(3) . . . . ?
F2 C58 S1 O1 -177.3(2) . . . . ?
F2 C58 S1 O2 -59.5(3) . . . . ?
F2 C58 S1 O3 61.7(3) . . . . ?
F3 C58 S1 O1 63.8(4) . . . . ?
F3 C58 S1 O2 -178.4(3) . . . . ?
F3 C58 S1 O3 -57.2(4) . . . . ?
C1 C2 N1 C33 175.56(18) . . . . ?
C1 C2 N1 C46 -16.7(3) . . . . ?
C1 C2 N2 C32 175.76(17) . . . . ?
C1 C2 N2 C34 -1.6(3) . . . . ?
C2 C1 P1 C5 -133.71(15) . . . . ?
C2 C1 P1 P2 124.10(16) . . . . ?
C2 C1 P2 C3 142.04(17) . . . . ?
C2 C1 P2 P1 -109.78(18) . . . . ?
C3 C4 N3 C6 175.68(19) . . . . ?
C3 C4 N3 C20 24.3(3) . . . . ?
C3 C4 N4 C7 167.07(19) . . . . ?
C3 C4 N4 C8 1.3(3) . . . . ?
C4 C3 P2 C1 161.89(18) . . . . ?
C4 C3 P2 P1 107.62(18) . . . . ?
C6 C7 N4 C4 22.9(2) . . . . ?
C6 C7 N4 C8 -171.11(18) . . . . ?
C7 C6 N3 C4 19.7(2) . . . . ?
C7 C6 N3 C20 170.76(19) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C18 C17 -81.1(3) . . . . ?
C8 C9 C18 C19 154.0(2) . . . . ?
C8 C13 C15 C14 108.2(2) . . . . ?
C8 C13 C15 C16 -128.0(2) . . . . ?
C9 C8 C13 C12 -3.7(3) . . . . ?
C9 C8 C13 C15 175.23(19) . . . . ?
C9 C8 N4 C4 -88.9(2) . . . . ?
C9 C8 N4 C7 106.9(2) . . . . ?
C9 C10 C11 C12 -2.1(4) . . . . ?
C10 C9 C18 C17 101.0(3) . . . . ?
C10 C9 C18 C19 -23.9(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 C12 C13 C8 1.7(3) . . . . ?
C11 C12 C13 C15 -177.4(2) . . . . ?
C12 C13 C15 C14 -72.8(3) . . . . ?
C12 C13 C15 C16 50.9(3) . . . . ?
C13 C8 C9 C10 2.9(3) . . . . ?
C13 C8 C9 C18 -175.0(2) . . . . ?
C13 C8 N4 C4 91.3(2) . . . . ?
C13 C8 N4 C7 -72.8(3) . . . . ?
C18 C9 C10 C11 178.0(2) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C20 C21 C30 C29 110.5(2) . . . . ?
C20 C21 C30 C31 -125.5(2) . . . . ?
C20 C25 C27 C26 -89.0(3) . . . . ?
C20 C25 C27 C28 148.1(2) . . . . ?
C21 C20 C25 C24 -2.2(3) . . . . ?
C21 C20 C25 C27 176.8(2) . . . . ?
C21 C20 N3 C4 71.4(2) . . . . ?
C21 C20 N3 C6 -76.7(3) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C21 C30 C29 -69.1(3) . . . . ?
C22 C21 C30 C31 54.8(3) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C20 1.3(3) . . . . ?
C23 C24 C25 C27 -177.7(2) . . . . ?
C24 C25 C27 C26 89.8(3) . . . . ?
C24 C25 C27 C28 -33.0(3) . . . . ?
C25 C20 C21 C22 1.3(3) . . . . ?
C25 C20 C21 C30 -178.34(19) . . . . ?
C25 C20 N3 C4 -106.9(2) . . . . ?
C25 C20 N3 C6 105.1(2) . . . . ?
C30 C21 C22 C23 -179.8(2) . . . . ?
C32 C33 N1 C2 9.3(2) . . . . ?
C32 C33 N1 C46 -159.34(17) . . . . ?
C33 C32 N2 C2 11.4(2) . . . . ?
C33 C32 N2 C34 -171.14(18) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C34 C35 C44 C43 -101.1(2) . . . . ?
C34 C35 C44 C45 135.2(2) . . . . ?
C34 C39 C41 C40 113.0(2) . . . . ?
C34 C39 C41 C42 -123.5(2) . . . . ?
C35 C34 C39 C38 -0.2(3) . . . . ?
C35 C34 C39 C41 178.93(19) . . . . ?
C35 C34 N2 C2 -97.4(2) . . . . ?
C35 C34 N2 C32 85.6(2) . . . . ?
C35 C36 C37 C38 -0.7(4) . . . . ?
C36 C35 C44 C43 77.6(3) . . . . ?
C36 C35 C44 C45 -46.1(3) . . . . ?
C36 C37 C38 C39 0.3(4) . . . . ?
C37 C38 C39 C34 0.1(3) . . . . ?
C37 C38 C39 C41 -179.0(2) . . . . ?
C38 C39 C41 C40 -67.9(3) . . . . ?
C38 C39 C41 C42 55.6(3) . . . . ?
C39 C34 C35 C36 -0.2(3) . . . . ?
C39 C34 C35 C44 178.49(19) . . . . ?
C39 C34 N2 C2 83.2(2) . . . . ?
C39 C34 N2 C32 -93.9(2) . . . . ?
C44 C35 C36 C37 -178.1(2) . . . . ?
C46 C47 C48 C49 -0.2(3) . . . . ?
C46 C47 C56 C55 102.8(2) . . . . ?
C46 C47 C56 C57 -134.0(2) . . . . ?
C46 C51 C53 C52 -131.9(2) . . . . ?
C46 C51 C53 C54 104.2(2) . . . . ?
C47 C46 C51 C50 -2.7(3) . . . . ?
C47 C46 C51 C53 178.4(2) . . . . ?
C47 C46 N1 C2 99.4(2) . . . . ?
C47 C46 N1 C33 -93.9(2) . . . . ?
C47 C48 C49 C50 -1.0(4) . . . . ?
C48 C47 C56 C55 -75.8(3) . . . . ?
C48 C47 C56 C57 47.4(3) . . . . ?
C48 C49 C50 C51 0.4(4) . . . . ?
C49 C50 C51 C46 1.4(3) . . . . ?
C49 C50 C51 C53 -179.7(2) . . . . ?
C50 C51 C53 C52 49.3(3) . . . . ?
C50 C51 C53 C54 -74.7(3) . . . . ?
C51 C46 C47 C48 2.2(3) . . . . ?
C51 C46 C47 C56 -176.42(19) . . . . ?
C51 C46 N1 C2 -83.1(2) . . . . ?
C51 C46 N1 C33 83.6(2) . . . . ?
C56 C47 C48 C49 178.4(2) . . . . ?
N1 C2 N2 C32 -6.1(2) . . . . ?
N1 C2 N2 C34 176.55(17) . . . . ?
N1 C46 C47 C48 179.56(18) . . . . ?
N1 C46 C47 C56 1.0(3) . . . . ?
N1 C46 C51 C50 179.85(18) . . . . ?
N1 C46 C51 C53 0.9(3) . . . . ?
N2 C2 N1 C33 -2.4(2) . . . . ?
N2 C2 N1 C46 165.34(17) . . . . ?
N2 C32 C33 N1 -11.7(2) . . . . ?
N2 C34 C35 C36 -179.60(18) . . . . ?
N2 C34 C35 C44 -0.9(3) . . . . ?
N2 C34 C39 C38 179.24(18) . . . . ?
N2 C34 C39 C41 -1.7(3) . . . . ?
N3 C4 N4 C7 -11.3(2) . . . . ?
N3 C4 N4 C8 -177.04(17) . . . . ?
N3 C6 C7 N4 -24.4(2) . . . . ?
N3 C20 C21 C22 -176.90(18) . . . . ?
N3 C20 C21 C30 3.5(3) . . . . ?
N3 C20 C25 C24 176.04(19) . . . . ?
N3 C20 C25 C27 -5.0(3) . . . . ?
N4 C4 N3 C6 -6.1(2) . . . . ?
N4 C4 N3 C20 -157.45(17) . . . . ?
N4 C8 C9 C10 -176.83(18) . . . . ?
N4 C8 C9 C18 5.3(3) . . . . ?
N4 C8 C13 C12 175.98(18) . . . . ?
N4 C8 C13 C15 -5.0(3) . . . . ?
P1 C1 C2 N1 -81.5(2) . . . . ?
P1 C1 C2 N2 96.31(18) . . . . ?
P1 C1 P2 C3 -108.18(8) . . . . ?
P2 C1 C2 N1 6.5(3) . . . . ?
P2 C1 C2 N2 -175.64(14) . . . . ?
P2 C1 P1 C5 102.19(9) . . . . ?
P2 C3 C4 N3 -10.5(3) . . . . ?
P2 C3 C4 N4 171.54(15) . . . . ?
C65 C66 C70 C69 0.7(4) . . . . ?
C65 C67 C68 C69 -0.7(5) . . . . ?
C66 C65 C67 C68 0.6(5) . . . . ?
C67 C65 C66 C70 -0.6(5) . . . . ?
C67 C65 C66 F7 -178.5(4) . . . . ?
C67 C68 C69 C70 0.8(5) . . . . ?
C68 C69 C70 C66 -0.8(4) . . . . ?
F6 C65 C66 C70 -175.7(4) . . . . ?
F6 C65 C67 C68 176.5(3) . . . . ?
F7 C66 C70 C69 178.9(3) . . . . ?
C72 C71 C73 C72 -0.3(6) . . . 2_585 ?
C72 C71 C73 F5 -180.0(5) . . . . ?
C73 C71 C72 C73 0.3(5) . . . 2_585 ?
C59 C60 C61 C62 -0.1(5) . . . . ?
C60 C59 C64 C63 -0.1(4) . . . . ?
C60 C59 C64 F4 179.1(3) . . . . ?
C60 C61 C62 C63 -0.2(5) . . . . ?
C61 C62 C63 C64 0.3(4) . . . . ?
C62 C63 C64 C59 -0.2(4) . . . . ?
C62 C63 C64 F4 -179.3(3) . . . . ?
C64 C59 C60 C61 0.2(5) . . . . ?


_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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.902
####################################################################### 
# 
# 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_7b
_database_code_depnum_ccdc_archive 'CCDC 2343835'
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             
;
2024-09-22 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2023-10-30
_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         'C64 H96 N4 O2 P2 Si, C2 H3 N'
_chemical_formula_sum            'C66 H99 N5 O2 P2 Si'
_chemical_formula_weight         1084.53
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHON
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'
Si Si 0.2541 0.3302 '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                   18.5772(2)
_cell_length_b                   16.1173(2)
_cell_length_c                   21.8954(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.6100(10)
_cell_angle_gamma                90
_cell_volume                     6463.80(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45651
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      51.7120
_cell_measurement_theta_min      2.0680
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54914
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67186
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        51.823
_diffrn_reflns_theta_max         51.823
_diffrn_reflns_theta_min         2.892
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  73.00   0.50    6.00    --   -0.70  58.00  73.00  184
  2  ω    -15.00  69.00   0.50   10.00    --   57.04 -58.00 -67.00  168
  3  ω     38.00 131.00   0.50   10.00    --   57.04  58.00  73.00  186
  4  ω   -131.00 -40.00   0.50   10.00    --  -58.45 -58.00 -67.00  182
  5  ω    -65.00  15.00   0.50   10.00    --  -58.45  58.00  73.00  160
  6  ω    -74.00  18.00   0.50    6.00    --   -0.70 -57.00 150.00  184
  7  ω    -76.00  18.00   0.50    6.00    --   -0.70 -38.00 -60.00  188
  8  ω    -74.00  18.00   0.50    6.00    --   -0.70 -58.00 -67.00  184
  9  ω    -17.00  35.00   0.50    6.00    --   -0.70 -99.00-150.00  104
 10  ω    -20.00  28.00   0.50   10.00    --   57.04 -19.00 -60.00   96
 11  ω    -18.00  45.00   0.50   10.00    --   57.04 -38.00 -60.00  126
 12  ω     80.00 128.00   0.50   10.00    --   57.04 125.00   0.00   96
 13  ω    -18.00  45.00   0.50   10.00    --   57.04 -38.00 120.00  126
 14  ω     39.00 132.00   0.50   10.00    --   57.04  38.00  60.00  186
 15  ω    -15.00  68.00   0.50   10.00    --   57.04 -57.00 -30.00  166
 16  ω    -18.00  45.00   0.50   10.00    --   57.04 -38.00 150.00  126
 17  ω     39.00 127.00   0.50   10.00    --   57.04  38.00-180.00  176
 18  ω     81.00 127.00   0.50   10.00    --   57.04 125.00-120.00   92
 19  ω     81.00 107.00   0.50   10.00    --   57.04 125.00 150.00   52
 20  ω     39.00  95.00   0.50   10.00    --   57.04  38.00-120.00  112
 21  ω    103.00 132.00   0.50   10.00    --   57.04  38.00-120.00   58
 22  ω    -20.00  28.00   0.50   10.00    --   57.04 -19.00   0.00   96
 23  ω   -136.00 -37.00   0.50   10.00    --  -58.45 -19.00 120.00  198
 24  ω    -24.00  20.00   0.50   10.00    --  -58.45  19.00 150.00   88
 25  ω    -44.00   6.00   0.50   10.00    --  -58.45  57.00-150.00  100
 26  ω    -16.00  17.00   0.50   10.00    --  -58.45  19.00-150.00   66
 27  ω   -131.00 -43.00   0.50   10.00    --  -58.45 -57.00-120.00  176
 28  ω    -16.00  19.00   0.50   10.00    --  -58.45  19.00-180.00   70
;
_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      -0.0362330000
_diffrn_orient_matrix_UB_12      -0.0654595000
_diffrn_orient_matrix_UB_13      -0.0464957000
_diffrn_orient_matrix_UB_21      -0.0658485000
_diffrn_orient_matrix_UB_22      -0.0038589000
_diffrn_orient_matrix_UB_23      0.0343722000
_diffrn_orient_matrix_UB_31      -0.0377759000
_diffrn_orient_matrix_UB_32      0.0695174000
_diffrn_orient_matrix_UB_33      -0.0418321000
_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                6582
_reflns_number_total             7107
_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         0.183
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+4.5268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0809
_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:
 C25(H25), C22(H22), C63(H63), C51(H51), C34(H34), C37(H37), C60(H60), C48(H48)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C40(H40A,H40B), C14(H14A,H14B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C17(H17), C29(H29), C4(H4), C31(H31), C18(H18), C30(H30), C58(H58),
 C19(H19), C43(H43), C55(H55), C45(H45), C56(H56), C44(H44)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C52(H52A,H52B,
 H52C), C50(H50A,H50B,H50C), C12(H12A,H12B,H12C), C33(H33A,H33B,H33C), C38(H38A,
 H38B,H38C), C9(H9A,H9B,H9C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C),
 C61(H61A,H61B,H61C), C11(H11A,H11B,H11C), C21(H21A,H21B,H21C), C59(H59A,H59B,
 H59C), C49(H49A,H49B,H49C), C10(H10A,H10B,H10C), C35(H35A,H35B,H35C), C23(H23A,
 H23B,H23C), C8(H8A,H8B,H8C), C47(H47A,H47B,H47C), C7(H7A,H7B,H7C), C66(H66A,
 H66B,H66C)
;
_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 0.18956(3) 0.73802(3) 0.55806(2) 0.01916(13) Uani 1 1 d . . . . .
P2 P 0.25316(3) 0.66640(3) 0.49844(2) 0.02153(14) Uani 1 1 d . . . . .
Si1 Si 0.14400(3) 0.49840(3) 0.57574(2) 0.02561(15) Uani 1 1 d . . . . .
O1 O 0.14607(6) 0.55496(8) 0.51273(5) 0.0216(3) Uani 1 1 d . . . . .
O2 O 0.14284(7) 0.80485(8) 0.50713(6) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.30166(8) 0.55996(9) 0.37417(7) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.29920(8) 0.42328(9) 0.39263(7) 0.0182(4) Uani 1 1 d . . . . .
N4 N 0.23900(8) 0.83625(10) 0.69220(7) 0.0215(4) Uani 1 1 d . . . . .
N3 N 0.35125(8) 0.86185(10) 0.67298(7) 0.0220(4) Uani 1 1 d . . . . .
C15 C 0.26051(10) 0.63046(11) 0.34654(8) 0.0175(4) Uani 1 1 d . . . . .
C3 C 0.27370(10) 0.49968(11) 0.40832(8) 0.0164(4) Uani 1 1 d . . . . .
C20 C 0.19182(10) 0.61882(12) 0.30969(8) 0.0200(5) Uani 1 1 d . . . . .
C32 C 0.25131(10) 0.28685(12) 0.41462(9) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.28315(10) 0.83079(11) 0.64680(8) 0.0192(5) Uani 1 1 d . . . . .
C41 C 0.16316(10) 0.86014(12) 0.68193(8) 0.0217(5) Uani 1 1 d . . . . .
C53 C 0.41771(10) 0.84339(12) 0.65044(8) 0.0215(5) Uani 1 1 d . . . . .
C28 C 0.35130(10) 0.34873(12) 0.48737(8) 0.0217(5) Uani 1 1 d . . . . .
C1 C 0.20694(10) 0.57381(12) 0.48609(8) 0.0189(4) Uani 1 1 d . . . . .
C27 C 0.30070(10) 0.35187(11) 0.43198(8) 0.0189(4) Uani 1 1 d . . . . .
C42 C 0.11413(10) 0.80936(12) 0.70709(8) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.36523(12) 0.47046(12) 0.19461(10) 0.0454(5) Uani 1 1 d . . . . .
C2 C 0.22712(10) 0.50593(11) 0.45045(8) 0.0192(4) Uani 1 1 d . . . . .
H2 H 0.2036 0.4552 0.4573 0.023 Uiso 1 1 calc R U . . .
C25 C 0.37062(10) 0.72185(12) 0.38861(9) 0.0229(5) Uani 1 1 d . . . . .
H25 H 0.3837 0.6724 0.4158 0.028 Uiso 1 1 calc R U . . .
C22 C 0.15676(10) 0.53471(12) 0.29385(9) 0.0235(5) Uani 1 1 d . . . . .
H22 H 0.1860 0.4923 0.3207 0.028 Uiso 1 1 calc R U . . .
C57 C 0.44671(10) 0.90243(12) 0.61439(9) 0.0239(5) Uani 1 1 d . . . . .
C54 C 0.45340(10) 0.76792(12) 0.66710(9) 0.0237(5) Uani 1 1 d . . . . .
C17 C 0.25538(11) 0.77603(12) 0.32402(9) 0.0255(5) Uani 1 1 d . . . . .
H17 H 0.2770 0.8296 0.3276 0.031 Uiso 1 1 calc R U . . .
C29 C 0.34918(11) 0.28057(12) 0.52578(9) 0.0269(5) Uani 1 1 d . . . . .
H29 H 0.3832 0.2771 0.5633 0.032 Uiso 1 1 calc R U . . .
C16 C 0.29398(10) 0.70894(12) 0.35321(8) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.26684(10) 0.80068(11) 0.58843(8) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.2996 0.8141 0.5609 0.024 Uiso 1 1 calc R U . . .
C13 C 0.34803(12) 0.43152(12) 0.34744(9) 0.0311(5) Uani 1 1 d . . . . .
H13A H 0.3270 0.4047 0.3078 0.037 Uiso 1 1 calc R U . . .
H13B H 0.3961 0.4062 0.3631 0.037 Uiso 1 1 calc R U . . .
C31 C 0.25116(11) 0.22072(12) 0.45543(9) 0.0285(5) Uani 1 1 d . . . . .
H31 H 0.2175 0.1766 0.4450 0.034 Uiso 1 1 calc R U . . .
C63 C 0.40945(11) 0.98470(12) 0.59694(9) 0.0289(5) Uani 1 1 d . . . . .
H63 H 0.3677 0.9898 0.6202 0.035 Uiso 1 1 calc R U . . .
C46 C 0.14137(11) 0.93650(12) 0.65427(9) 0.0272(5) Uani 1 1 d . . . . .
C51 C 0.13815(11) 0.72995(12) 0.74137(9) 0.0260(5) Uani 1 1 d . . . . .
H51 H 0.1881 0.7157 0.7333 0.031 Uiso 1 1 calc R U . . .
C6 C 0.06605(11) 0.78902(13) 0.48206(9) 0.0270(5) Uani 1 1 d . . . . .
C34 C 0.19797(11) 0.28778(13) 0.35380(9) 0.0293(5) Uani 1 1 d . . . . .
H34 H 0.2156 0.3298 0.3261 0.035 Uiso 1 1 calc R U . . .
C40 C 0.35288(11) 0.89171(13) 0.73609(9) 0.0283(5) Uani 1 1 d . . . . .
H40A H 0.3523 0.9531 0.7376 0.034 Uiso 1 1 calc R U . . .
H40B H 0.3965 0.8709 0.7642 0.034 Uiso 1 1 calc R U . . .
C37 C 0.40818(10) 0.41565(12) 0.50555(9) 0.0255(5) Uani 1 1 d . . . . .
H37 H 0.3989 0.4610 0.4741 0.031 Uiso 1 1 calc R U . . .
C18 C 0.18638(11) 0.76643(13) 0.29004(9) 0.0282(5) Uani 1 1 d . . . . .
H18 H 0.1603 0.8133 0.2716 0.034 Uiso 1 1 calc R U . . .
C30 C 0.29902(11) 0.21801(13) 0.51085(9) 0.0291(5) Uani 1 1 d . . . . .
H30 H 0.2973 0.1730 0.5386 0.035 Uiso 1 1 calc R U . . .
C58 C 0.51211(11) 0.88332(13) 0.59390(9) 0.0284(5) Uani 1 1 d . . . . .
H58 H 0.5323 0.9220 0.5687 0.034 Uiso 1 1 calc R U . . .
C19 C 0.15539(11) 0.68883(13) 0.28287(9) 0.0253(5) Uani 1 1 d . . . . .
H19 H 0.1080 0.6828 0.2591 0.030 Uiso 1 1 calc R U . . .
C43 C 0.04227(11) 0.83603(13) 0.70275(9) 0.0277(5) Uani 1 1 d . . . . .
H43 H 0.0084 0.8027 0.7199 0.033 Uiso 1 1 calc R U . . .
C55 C 0.51866(11) 0.75325(13) 0.64595(9) 0.0280(5) Uani 1 1 d . . . . .
H55 H 0.5440 0.7028 0.6569 0.034 Uiso 1 1 calc R U . . .
C24 C 0.42628(11) 0.72805(13) 0.34391(9) 0.0302(5) Uani 1 1 d . . . . .
H24A H 0.4244 0.6773 0.3190 0.045 Uiso 1 1 calc R U . . .
H24B H 0.4755 0.7348 0.3678 0.045 Uiso 1 1 calc R U . . .
H24C H 0.4144 0.7759 0.3165 0.045 Uiso 1 1 calc R U . . .
C26 C 0.37756(12) 0.79894(12) 0.42993(9) 0.0303(5) Uani 1 1 d . . . . .
H26A H 0.3736 0.8488 0.4040 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4250 0.7985 0.4573 0.045 Uiso 1 1 calc R U . . .
H26C H 0.3385 0.7989 0.4550 0.045 Uiso 1 1 calc R U . . .
C60 C 0.42365(11) 0.70351(12) 0.70697(9) 0.0283(5) Uani 1 1 d . . . . .
H60 H 0.3751 0.7234 0.7149 0.034 Uiso 1 1 calc R U . . .
C45 C 0.06797(11) 0.95883(13) 0.65011(10) 0.0345(5) Uani 1 1 d . . . . .
H45 H 0.0514 1.0093 0.6302 0.041 Uiso 1 1 calc R U . . .
C56 C 0.54786(11) 0.80969(13) 0.60951(9) 0.0301(5) Uani 1 1 d . . . . .
H56 H 0.5923 0.7978 0.5953 0.036 Uiso 1 1 calc R U . . .
C48 C 0.19393(11) 0.99720(12) 0.63212(10) 0.0316(5) Uani 1 1 d . . . . .
H48 H 0.2437 0.9716 0.6402 0.038 Uiso 1 1 calc R U . . .
C14 C 0.35506(11) 0.52322(12) 0.33937(10) 0.0299(5) Uani 1 1 d . . . . .
H14A H 0.4051 0.5421 0.3563 0.036 Uiso 1 1 calc R U . . .
H14B H 0.3437 0.5386 0.2950 0.036 Uiso 1 1 calc R U . . .
C39 C 0.28293(11) 0.85529(14) 0.75265(9) 0.0323(5) Uani 1 1 d . . . . .
H39A H 0.2932 0.8045 0.7780 0.039 Uiso 1 1 calc R U . . .
H39B H 0.2578 0.8960 0.7757 0.039 Uiso 1 1 calc R U . . .
C44 C 0.01920(11) 0.90941(13) 0.67423(10) 0.0352(6) Uani 1 1 d . . . . .
H44 H -0.0303 0.9261 0.6711 0.042 Uiso 1 1 calc R U . . .
C36 C 0.48436(11) 0.38114(14) 0.50408(10) 0.0356(5) Uani 1 1 d . . . . .
H36A H 0.4936 0.3341 0.5327 0.053 Uiso 1 1 calc R U . . .
H36B H 0.5208 0.4245 0.5166 0.053 Uiso 1 1 calc R U . . .
H36C H 0.4876 0.3626 0.4620 0.053 Uiso 1 1 calc R U . . .
C65 C 0.32974(13) 0.46403(14) 0.14726(12) 0.0374(6) Uani 1 1 d . . . . .
C52 C 0.14253(12) 0.74267(15) 0.81120(9) 0.0371(6) Uani 1 1 d . . . . .
H52A H 0.1775 0.7870 0.8253 0.056 Uiso 1 1 calc R U . . .
H52B H 0.1586 0.6911 0.8330 0.056 Uiso 1 1 calc R U . . .
H52C H 0.0943 0.7580 0.8200 0.056 Uiso 1 1 calc R U . . .
C50 C 0.08748(12) 0.65775(13) 0.71960(10) 0.0366(6) Uani 1 1 d . . . . .
H50A H 0.0395 0.6679 0.7311 0.055 Uiso 1 1 calc R U . . .
H50B H 0.1080 0.6064 0.7392 0.055 Uiso 1 1 calc R U . . .
H50C H 0.0824 0.6524 0.6745 0.055 Uiso 1 1 calc R U . . .
C12 C 0.21183(11) 0.53967(13) 0.64045(9) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.2611 0.5245 0.6341 0.047 Uiso 1 1 calc R U . . .
H12B H 0.2026 0.5160 0.6796 0.047 Uiso 1 1 calc R U . . .
H12C H 0.2076 0.6002 0.6418 0.047 Uiso 1 1 calc R U . . .
C33 C 0.19452(13) 0.20386(14) 0.32103(10) 0.0407(6) Uani 1 1 d . . . . .
H33A H 0.2440 0.1860 0.3172 0.061 Uiso 1 1 calc R U . . .
H33B H 0.1650 0.2089 0.2797 0.061 Uiso 1 1 calc R U . . .
H33C H 0.1723 0.1628 0.3452 0.061 Uiso 1 1 calc R U . . .
C38 C 0.40299(14) 0.45292(15) 0.56870(10) 0.0447(6) Uani 1 1 d . . . . .
H38A H 0.3540 0.4757 0.5680 0.067 Uiso 1 1 calc R U . . .
H38B H 0.4392 0.4973 0.5781 0.067 Uiso 1 1 calc R U . . .
H38C H 0.4124 0.4097 0.6005 0.067 Uiso 1 1 calc R U . . .
C9 C 0.05979(13) 0.71894(15) 0.43567(11) 0.0441(6) Uani 1 1 d . . . . .
H9A H 0.0901 0.7312 0.4042 0.066 Uiso 1 1 calc R U . . .
H9B H 0.0088 0.7130 0.4157 0.066 Uiso 1 1 calc R U . . .
H9C H 0.0764 0.6672 0.4570 0.066 Uiso 1 1 calc R U . . .
C64 C 0.46031(13) 1.05814(14) 0.61496(12) 0.0470(6) Uani 1 1 d . . . . .
H64A H 0.4794 1.0558 0.6594 0.071 Uiso 1 1 calc R U . . .
H64B H 0.4332 1.1100 0.6054 0.071 Uiso 1 1 calc R U . . .
H64C H 0.5009 1.0558 0.5916 0.071 Uiso 1 1 calc R U . . .
C62 C 0.37828(14) 0.98646(14) 0.52810(11) 0.0452(6) Uani 1 1 d . . . . .
H62A H 0.4178 0.9786 0.5041 0.068 Uiso 1 1 calc R U . . .
H62B H 0.3546 1.0401 0.5175 0.068 Uiso 1 1 calc R U . . .
H62C H 0.3424 0.9418 0.5184 0.068 Uiso 1 1 calc R U . . .
C61 C 0.47347(13) 0.69371(15) 0.76939(10) 0.0437(6) Uani 1 1 d . . . . .
H61A H 0.5213 0.6734 0.7629 0.066 Uiso 1 1 calc R U . . .
H61B H 0.4518 0.6539 0.7949 0.066 Uiso 1 1 calc R U . . .
H61C H 0.4792 0.7475 0.7905 0.066 Uiso 1 1 calc R U . . .
C11 C 0.04882(12) 0.50782(15) 0.58919(10) 0.0371(6) Uani 1 1 d . . . . .
H11A H 0.0344 0.5664 0.5871 0.056 Uiso 1 1 calc R U . . .
H11B H 0.0450 0.4856 0.6302 0.056 Uiso 1 1 calc R U . . .
H11C H 0.0165 0.4765 0.5574 0.056 Uiso 1 1 calc R U . . .
C21 C 0.07901(12) 0.53133(15) 0.30681(12) 0.0468(6) Uani 1 1 d . . . . .
H21A H 0.0788 0.5448 0.3504 0.070 Uiso 1 1 calc R U . . .
H21B H 0.0592 0.4754 0.2980 0.070 Uiso 1 1 calc R U . . .
H21C H 0.0489 0.5715 0.2804 0.070 Uiso 1 1 calc R U . . .
C59 C 0.41219(13) 0.62017(14) 0.67358(11) 0.0428(6) Uani 1 1 d . . . . .
H59A H 0.3800 0.6277 0.6337 0.064 Uiso 1 1 calc R U . . .
H59B H 0.3898 0.5810 0.6990 0.064 Uiso 1 1 calc R U . . .
H59C H 0.4594 0.5984 0.6666 0.064 Uiso 1 1 calc R U . . .
C49 C 0.19754(14) 1.07853(14) 0.66852(11) 0.0454(6) Uani 1 1 d . . . . .
H49A H 0.1500 1.1064 0.6600 0.068 Uiso 1 1 calc R U . . .
H49B H 0.2350 1.1146 0.6560 0.068 Uiso 1 1 calc R U . . .
H49C H 0.2099 1.0667 0.7129 0.068 Uiso 1 1 calc R U . . .
C10 C 0.16430(14) 0.38686(13) 0.56365(10) 0.0411(6) Uani 1 1 d . . . . .
H10A H 0.1326 0.3665 0.5264 0.062 Uiso 1 1 calc R U . . .
H10B H 0.1555 0.3545 0.5996 0.062 Uiso 1 1 calc R U . . .
H10C H 0.2155 0.3809 0.5587 0.062 Uiso 1 1 calc R U . . .
C35 C 0.12226(12) 0.31425(16) 0.36430(11) 0.0467(6) Uani 1 1 d . . . . .
H35A H 0.1031 0.2732 0.3904 0.070 Uiso 1 1 calc R U . . .
H35B H 0.0896 0.3181 0.3243 0.070 Uiso 1 1 calc R U . . .
H35C H 0.1254 0.3684 0.3849 0.070 Uiso 1 1 calc R U . . .
C23 C 0.15920(13) 0.51229(14) 0.22631(10) 0.0406(6) Uani 1 1 d . . . . .
H23A H 0.1303 0.5525 0.1989 0.061 Uiso 1 1 calc R U . . .
H23B H 0.1389 0.4566 0.2175 0.061 Uiso 1 1 calc R U . . .
H23C H 0.2099 0.5134 0.2192 0.061 Uiso 1 1 calc R U . . .
C8 C 0.02313(12) 0.7695(2) 0.53324(11) 0.0587(8) Uani 1 1 d . . . . .
H8A H 0.0394 0.7163 0.5523 0.088 Uiso 1 1 calc R U . . .
H8B H -0.0290 0.7663 0.5159 0.088 Uiso 1 1 calc R U . . .
H8C H 0.0311 0.8134 0.5647 0.088 Uiso 1 1 calc R U . . .
C47 C 0.17475(14) 1.01272(15) 0.56333(11) 0.0461(6) Uani 1 1 d . . . . .
H47A H 0.1722 0.9597 0.5412 0.069 Uiso 1 1 calc R U . . .
H47B H 0.2122 1.0479 0.5499 0.069 Uiso 1 1 calc R U . . .
H47C H 0.1273 1.0407 0.5542 0.069 Uiso 1 1 calc R U . . .
C7 C 0.03885(13) 0.86865(15) 0.45010(13) 0.0550(7) Uani 1 1 d . . . . .
H7A H 0.0446 0.9141 0.4802 0.083 Uiso 1 1 calc R U . . .
H7B H -0.0128 0.8627 0.4321 0.083 Uiso 1 1 calc R U . . .
H7C H 0.0671 0.8809 0.4172 0.083 Uiso 1 1 calc R U . . .
C66 C 0.28398(14) 0.45545(18) 0.08709(11) 0.0553(7) Uani 1 1 d . . . . .
H66A H 0.2962 0.4991 0.0594 0.083 Uiso 1 1 calc R U . . .
H66B H 0.2326 0.4605 0.0916 0.083 Uiso 1 1 calc R U . . .
H66C H 0.2923 0.4010 0.0696 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2243(7) . ?
P1 O2 1.6834(13) . ?
P1 C4 1.7903(19) . ?
P2 C1 1.7203(19) . ?
Si1 O1 1.6593(13) . ?
Si1 C12 1.855(2) . ?
Si1 C11 1.847(2) . ?
Si1 C10 1.865(2) . ?
O1 C1 1.390(2) . ?
O2 C6 1.463(2) . ?
N1 C15 1.445(2) . ?
N1 C3 1.379(2) . ?
N1 C14 1.472(2) . ?
N2 C3 1.383(2) . ?
N2 C27 1.435(2) . ?
N2 C13 1.456(2) . ?
N4 C5 1.393(2) . ?
N4 C41 1.441(2) . ?
N4 C39 1.467(2) . ?
N3 C5 1.392(2) . ?
N3 C53 1.435(2) . ?
N3 C40 1.459(2) . ?
C15 C20 1.404(3) . ?
C15 C16 1.406(3) . ?
C3 C2 1.370(3) . ?
C20 C22 1.519(3) . ?
C20 C19 1.394(3) . ?
C32 C27 1.403(3) . ?
C32 C31 1.391(3) . ?
C32 C34 1.522(3) . ?
C5 C4 1.353(3) . ?
C41 C42 1.404(3) . ?
C41 C46 1.401(3) . ?
C53 C57 1.400(3) . ?
C53 C54 1.404(3) . ?
C28 C27 1.406(3) . ?
C28 C29 1.388(3) . ?
C28 C37 1.516(3) . ?
C1 C2 1.430(3) . ?
C42 C51 1.513(3) . ?
C42 C43 1.391(3) . ?
N5 C65 1.137(3) . ?
C2 H2 0.9500 . ?
C25 H25 1.0000 . ?
C25 C16 1.518(3) . ?
C25 C24 1.541(3) . ?
C25 C26 1.530(3) . ?
C22 H22 1.0000 . ?
C22 C21 1.519(3) . ?
C22 C23 1.530(3) . ?
C57 C63 1.515(3) . ?
C57 C58 1.398(3) . ?
C54 C55 1.388(3) . ?
C54 C60 1.519(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(3) . ?
C17 C18 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(3) . ?
C4 H4 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.497(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.380(3) . ?
C63 H63 1.0000 . ?
C63 C64 1.525(3) . ?
C63 C62 1.522(3) . ?
C46 C45 1.399(3) . ?
C46 C48 1.518(3) . ?
C51 H51 1.0000 . ?
C51 C52 1.531(3) . ?
C51 C50 1.522(3) . ?
C6 C9 1.511(3) . ?
C6 C8 1.513(3) . ?
C6 C7 1.508(3) . ?
C34 H34 1.0000 . ?
C34 C33 1.528(3) . ?
C34 C35 1.524(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.524(3) . ?
C37 H37 1.0000 . ?
C37 C36 1.526(3) . ?
C37 C38 1.525(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.375(3) . ?
C30 H30 0.9500 . ?
C58 H58 0.9500 . ?
C58 C56 1.375(3) . ?
C19 H19 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.372(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.526(3) . ?
C60 C59 1.527(3) . ?
C45 H45 0.9500 . ?
C45 C44 1.376(3) . ?
C56 H56 0.9500 . ?
C48 H48 1.0000 . ?
C48 C49 1.530(3) . ?
C48 C47 1.509(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C44 H44 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C65 C66 1.450(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
O2 P1 P2 102.06(5) . . ?
O2 P1 C4 100.25(8) . . ?
C4 P1 P2 92.25(6) . . ?
C1 P2 P1 104.02(6) . . ?
O1 Si1 C12 109.33(8) . . ?
O1 Si1 C11 104.07(9) . . ?
O1 Si1 C10 112.23(8) . . ?
C12 Si1 C10 109.05(10) . . ?
C11 Si1 C12 113.27(10) . . ?
C11 Si1 C10 108.88(11) . . ?
C1 O1 Si1 127.04(11) . . ?
C6 O2 P1 119.97(11) . . ?
C15 N1 C14 117.05(14) . . ?
C3 N1 C15 124.08(14) . . ?
C3 N1 C14 110.14(14) . . ?
C3 N2 C27 122.54(14) . . ?
C3 N2 C13 111.46(15) . . ?
C27 N2 C13 121.96(15) . . ?
C5 N4 C41 125.60(15) . . ?
C5 N4 C39 110.61(14) . . ?
C41 N4 C39 117.83(15) . . ?
C5 N3 C53 123.97(15) . . ?
C5 N3 C40 112.48(15) . . ?
C53 N3 C40 120.74(14) . . ?
C20 C15 N1 120.14(16) . . ?
C20 C15 C16 121.57(16) . . ?
C16 C15 N1 118.05(16) . . ?
N1 C3 N2 108.48(15) . . ?
C2 C3 N1 130.59(17) . . ?
C2 C3 N2 120.92(16) . . ?
C15 C20 C22 124.37(16) . . ?
C19 C20 C15 117.69(17) . . ?
C19 C20 C22 117.82(16) . . ?
C27 C32 C34 122.05(17) . . ?
C31 C32 C27 118.01(17) . . ?
C31 C32 C34 119.93(17) . . ?
N3 C5 N4 106.64(15) . . ?
C4 C5 N4 129.10(17) . . ?
C4 C5 N3 124.24(17) . . ?
C42 C41 N4 117.67(17) . . ?
C46 C41 N4 120.42(17) . . ?
C46 C41 C42 121.48(17) . . ?
C57 C53 N3 119.14(17) . . ?
C57 C53 C54 121.71(17) . . ?
C54 C53 N3 119.10(17) . . ?
C27 C28 C37 122.51(17) . . ?
C29 C28 C27 117.95(18) . . ?
C29 C28 C37 119.53(17) . . ?
O1 C1 P2 122.92(13) . . ?
O1 C1 C2 111.57(15) . . ?
C2 C1 P2 125.46(14) . . ?
C32 C27 N2 119.35(16) . . ?
C32 C27 C28 121.32(17) . . ?
C28 C27 N2 119.33(16) . . ?
C41 C42 C51 122.07(17) . . ?
C43 C42 C41 118.13(18) . . ?
C43 C42 C51 119.71(17) . . ?
C3 C2 C1 132.57(18) . . ?
C3 C2 H2 113.7 . . ?
C1 C2 H2 113.7 . . ?
C16 C25 H25 107.9 . . ?
C16 C25 C24 110.87(15) . . ?
C16 C25 C26 113.13(16) . . ?
C24 C25 H25 107.9 . . ?
C26 C25 H25 107.9 . . ?
C26 C25 C24 108.89(16) . . ?
C20 C22 H22 107.8 . . ?
C20 C22 C23 110.52(16) . . ?
C21 C22 C20 111.99(17) . . ?
C21 C22 H22 107.8 . . ?
C21 C22 C23 110.77(18) . . ?
C23 C22 H22 107.8 . . ?
C53 C57 C63 122.29(17) . . ?
C58 C57 C53 117.90(18) . . ?
C58 C57 C63 119.80(18) . . ?
C53 C54 C60 122.70(17) . . ?
C55 C54 C53 117.50(18) . . ?
C55 C54 C60 119.80(18) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C18 C17 C16 121.43(19) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.54(18) . . ?
C30 C29 H29 119.2 . . ?
C15 C16 C25 122.49(16) . . ?
C17 C16 C15 117.78(17) . . ?
C17 C16 C25 119.69(17) . . ?
P1 C4 H4 116.8 . . ?
C5 C4 P1 126.33(15) . . ?
C5 C4 H4 116.8 . . ?
N2 C13 H13A 110.9 . . ?
N2 C13 H13B 110.9 . . ?
N2 C13 C14 104.29(15) . . ?
H13A C13 H13B 108.9 . . ?
C14 C13 H13A 110.9 . . ?
C14 C13 H13B 110.9 . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.26(19) . . ?
C30 C31 H31 119.4 . . ?
C57 C63 H63 107.7 . . ?
C57 C63 C64 112.14(17) . . ?
C57 C63 C62 110.39(17) . . ?
C64 C63 H63 107.7 . . ?
C62 C63 H63 107.7 . . ?
C62 C63 C64 111.01(19) . . ?
C41 C46 C48 123.33(18) . . ?
C45 C46 C41 117.54(18) . . ?
C45 C46 C48 119.05(18) . . ?
C42 C51 H51 108.2 . . ?
C42 C51 C52 110.13(17) . . ?
C42 C51 C50 112.06(16) . . ?
C52 C51 H51 108.2 . . ?
C50 C51 H51 108.2 . . ?
C50 C51 C52 109.99(17) . . ?
O2 C6 C9 110.09(16) . . ?
O2 C6 C8 111.10(16) . . ?
O2 C6 C7 104.83(16) . . ?
C9 C6 C8 110.6(2) . . ?
C7 C6 C9 110.00(18) . . ?
C7 C6 C8 110.1(2) . . ?
C32 C34 H34 107.8 . . ?
C32 C34 C33 111.87(17) . . ?
C32 C34 C35 110.70(17) . . ?
C33 C34 H34 107.8 . . ?
C35 C34 H34 107.8 . . ?
C35 C34 C33 110.57(18) . . ?
N3 C40 H40A 111.3 . . ?
N3 C40 H40B 111.3 . . ?
N3 C40 C39 102.41(15) . . ?
H40A C40 H40B 109.2 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
C28 C37 H37 107.9 . . ?
C28 C37 C36 110.09(16) . . ?
C28 C37 C38 111.81(17) . . ?
C36 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C38 C37 C36 111.22(17) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.83(18) . . ?
C19 C18 H18 120.1 . . ?
C29 C30 C31 119.83(19) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C57 C58 H58 119.3 . . ?
C56 C58 C57 121.3(2) . . ?
C56 C58 H58 119.3 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.57(18) . . ?
C18 C19 H19 119.2 . . ?
C42 C43 H43 119.3 . . ?
C44 C43 C42 121.38(19) . . ?
C44 C43 H43 119.3 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.02(19) . . ?
C56 C55 H55 119.0 . . ?
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 . . ?
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 . . ?
C54 C60 H60 107.9 . . ?
C54 C60 C61 111.18(16) . . ?
C54 C60 C59 111.18(17) . . ?
C61 C60 H60 107.9 . . ?
C61 C60 C59 110.67(18) . . ?
C59 C60 H60 107.9 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 C46 121.6(2) . . ?
C44 C45 H45 119.2 . . ?
C58 C56 C55 119.52(19) . . ?
C58 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C46 C48 H48 107.6 . . ?
C46 C48 C49 111.12(17) . . ?
C49 C48 H48 107.6 . . ?
C47 C48 C46 111.61(18) . . ?
C47 C48 H48 107.6 . . ?
C47 C48 C49 111.12(19) . . ?
N1 C14 C13 104.86(16) . . ?
N1 C14 H14A 110.8 . . ?
N1 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
N4 C39 C40 103.52(15) . . ?
N4 C39 H39A 111.1 . . ?
N4 C39 H39B 111.1 . . ?
C40 C39 H39A 111.1 . . ?
C40 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C43 C44 C45 119.86(19) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
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 . . ?
N5 C65 C66 179.5(3) . . ?
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 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
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 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
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 . . ?
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 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?

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 P2 C1 O1 -2.53(15) . . . . ?
P1 P2 C1 C2 -179.48(14) . . . . ?
P1 O2 C6 C9 -73.49(19) . . . . ?
P1 O2 C6 C8 49.4(2) . . . . ?
P1 O2 C6 C7 168.24(15) . . . . ?
P2 P1 O2 C6 101.25(12) . . . . ?
P2 P1 C4 C5 -145.07(17) . . . . ?
P2 C1 C2 C3 -15.7(3) . . . . ?
Si1 O1 C1 P2 -98.48(16) . . . . ?
Si1 O1 C1 C2 78.85(18) . . . . ?
O1 C1 C2 C3 167.10(18) . . . . ?
O2 P1 C4 C5 112.25(17) . . . . ?
N1 C15 C20 C22 -2.3(3) . . . . ?
N1 C15 C20 C19 -178.35(16) . . . . ?
N1 C15 C16 C25 -0.6(3) . . . . ?
N1 C15 C16 C17 177.04(16) . . . . ?
N1 C3 C2 C1 -19.7(3) . . . . ?
N2 C3 C2 C1 162.08(18) . . . . ?
N2 C13 C14 N1 -7.5(2) . . . . ?
N4 C5 C4 P1 -14.9(3) . . . . ?
N4 C41 C42 C51 -2.8(3) . . . . ?
N4 C41 C42 C43 173.79(16) . . . . ?
N4 C41 C46 C45 -175.03(17) . . . . ?
N4 C41 C46 C48 1.6(3) . . . . ?
N3 C5 C4 P1 163.92(15) . . . . ?
N3 C53 C57 C63 -1.5(3) . . . . ?
N3 C53 C57 C58 179.00(16) . . . . ?
N3 C53 C54 C55 -178.15(16) . . . . ?
N3 C53 C54 C60 1.5(3) . . . . ?
N3 C40 C39 N4 -19.6(2) . . . . ?
C15 N1 C3 N2 139.55(16) . . . . ?
C15 N1 C3 C2 -38.8(3) . . . . ?
C15 N1 C14 C13 -139.96(17) . . . . ?
C15 C20 C22 C21 129.6(2) . . . . ?
C15 C20 C22 C23 -106.4(2) . . . . ?
C15 C20 C19 C18 2.4(3) . . . . ?
C3 N1 C15 C20 -50.9(2) . . . . ?
C3 N1 C15 C16 134.66(17) . . . . ?
C3 N1 C14 C13 9.1(2) . . . . ?
C3 N2 C27 C32 108.5(2) . . . . ?
C3 N2 C27 C28 -71.1(2) . . . . ?
C3 N2 C13 C14 3.9(2) . . . . ?
C20 C15 C16 C25 -175.06(16) . . . . ?
C20 C15 C16 C17 2.6(3) . . . . ?
C32 C31 C30 C29 -1.6(3) . . . . ?
C5 N4 C41 C42 130.83(19) . . . . ?
C5 N4 C41 C46 -56.6(3) . . . . ?
C5 N4 C39 C40 20.1(2) . . . . ?
C5 N3 C53 C57 101.9(2) . . . . ?
C5 N3 C53 C54 -80.5(2) . . . . ?
C5 N3 C40 C39 14.1(2) . . . . ?
C41 N4 C5 N3 140.24(17) . . . . ?
C41 N4 C5 C4 -40.8(3) . . . . ?
C41 N4 C39 C40 -134.34(17) . . . . ?
C41 C42 C51 C52 104.7(2) . . . . ?
C41 C42 C51 C50 -132.56(19) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C41 C46 C45 C44 2.3(3) . . . . ?
C41 C46 C48 C49 -116.3(2) . . . . ?
C41 C46 C48 C47 119.1(2) . . . . ?
C53 N3 C5 N4 158.87(17) . . . . ?
C53 N3 C5 C4 -20.2(3) . . . . ?
C53 N3 C40 C39 -147.62(18) . . . . ?
C53 C57 C63 C64 126.0(2) . . . . ?
C53 C57 C63 C62 -109.6(2) . . . . ?
C53 C57 C58 C56 -1.3(3) . . . . ?
C53 C54 C55 C56 -0.5(3) . . . . ?
C53 C54 C60 C61 -113.8(2) . . . . ?
C53 C54 C60 C59 122.4(2) . . . . ?
C28 C29 C30 C31 2.5(3) . . . . ?
C27 N2 C3 N1 159.43(15) . . . . ?
C27 N2 C3 C2 -22.0(3) . . . . ?
C27 N2 C13 C14 -153.97(17) . . . . ?
C27 C32 C31 C30 -1.3(3) . . . . ?
C27 C32 C34 C33 135.96(19) . . . . ?
C27 C32 C34 C35 -100.2(2) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C27 C28 C37 C36 -112.2(2) . . . . ?
C27 C28 C37 C38 123.6(2) . . . . ?
C42 C41 C46 C45 -2.8(3) . . . . ?
C42 C41 C46 C48 173.84(18) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C22 C20 C19 C18 -173.83(18) . . . . ?
C57 C53 C54 C55 -0.6(3) . . . . ?
C57 C53 C54 C60 179.04(17) . . . . ?
C57 C58 C56 C55 0.2(3) . . . . ?
C54 C53 C57 C63 -178.98(17) . . . . ?
C54 C53 C57 C58 1.5(3) . . . . ?
C54 C55 C56 C58 0.7(3) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C29 C28 C27 N2 177.13(16) . . . . ?
C29 C28 C27 C32 -2.4(3) . . . . ?
C29 C28 C37 C36 66.6(2) . . . . ?
C29 C28 C37 C38 -57.6(2) . . . . ?
C16 C15 C20 C22 171.95(17) . . . . ?
C16 C15 C20 C19 -4.1(3) . . . . ?
C16 C17 C18 C19 -2.1(3) . . . . ?
C4 P1 O2 C6 -164.20(13) . . . . ?
C13 N2 C3 N1 1.7(2) . . . . ?
C13 N2 C3 C2 -179.73(17) . . . . ?
C13 N2 C27 C32 -96.1(2) . . . . ?
C13 N2 C27 C28 84.4(2) . . . . ?
C31 C32 C27 N2 -176.27(16) . . . . ?
C31 C32 C27 C28 3.3(3) . . . . ?
C31 C32 C34 C33 -45.2(3) . . . . ?
C31 C32 C34 C35 78.6(2) . . . . ?
C63 C57 C58 C56 179.18(18) . . . . ?
C46 C41 C42 C51 -175.27(17) . . . . ?
C46 C41 C42 C43 1.3(3) . . . . ?
C46 C45 C44 C43 -0.5(3) . . . . ?
C51 C42 C43 C44 177.33(18) . . . . ?
C34 C32 C27 N2 2.6(3) . . . . ?
C34 C32 C27 C28 -177.81(18) . . . . ?
C34 C32 C31 C30 179.81(19) . . . . ?
C40 N3 C5 N4 -2.2(2) . . . . ?
C40 N3 C5 C4 178.80(18) . . . . ?
C40 N3 C53 C57 -98.6(2) . . . . ?
C40 N3 C53 C54 79.0(2) . . . . ?
C37 C28 C27 N2 -4.1(3) . . . . ?
C37 C28 C27 C32 176.38(17) . . . . ?
C37 C28 C29 C30 -179.35(18) . . . . ?
C18 C17 C16 C15 0.5(3) . . . . ?
C18 C17 C16 C25 178.26(17) . . . . ?
C58 C57 C63 C64 -54.4(2) . . . . ?
C58 C57 C63 C62 69.9(2) . . . . ?
C19 C20 C22 C21 -54.4(2) . . . . ?
C19 C20 C22 C23 69.6(2) . . . . ?
C43 C42 C51 C52 -71.9(2) . . . . ?
C43 C42 C51 C50 50.9(2) . . . . ?
C55 C54 C60 C61 65.8(2) . . . . ?
C55 C54 C60 C59 -58.0(2) . . . . ?
C24 C25 C16 C15 99.7(2) . . . . ?
C24 C25 C16 C17 -77.9(2) . . . . ?
C26 C25 C16 C15 -137.64(18) . . . . ?
C26 C25 C16 C17 44.7(2) . . . . ?
C60 C54 C55 C56 179.84(18) . . . . ?
C45 C46 C48 C49 60.3(3) . . . . ?
C45 C46 C48 C47 -64.4(2) . . . . ?
C48 C46 C45 C44 -174.4(2) . . . . ?
C14 N1 C15 C20 93.5(2) . . . . ?
C14 N1 C15 C16 -81.0(2) . . . . ?
C14 N1 C3 N2 -6.86(19) . . . . ?
C14 N1 C3 C2 174.76(19) . . . . ?
C39 N4 C5 N3 -11.7(2) . . . . ?
C39 N4 C5 C4 167.2(2) . . . . ?
C39 N4 C41 C42 -79.0(2) . . . . ?
C39 N4 C41 C46 93.5(2) . . . . ?
C12 Si1 O1 C1 52.96(16) . . . . ?
C11 Si1 O1 C1 174.26(15) . . . . ?
C10 Si1 O1 C1 -68.17(17) . . . . ?


_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 2.543
_oxdiff_exptl_absorpt_empirical_full_min 0.475

# start Validation Reply Form
_vrf_THETM01_7b                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was too small to get enough data. Luckily, the quality 
of the measured data is good enough to determine the solid-state 
structure of 12b (R1=0.0319).
;
# end Validation Reply Form


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

data_10a
_database_code_depnum_ccdc_archive 'CCDC 2343833'
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             
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C63 H96 K N5 O P2 Si2, C6 H4 F'
_chemical_formula_sum            'C69 H100 F K N5 O P2 Si2'
_chemical_formula_weight         1191.75
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 '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                   12.0896(6)
_cell_length_b                   16.0159(8)
_cell_length_c                   21.5597(11)
_cell_angle_alpha                98.712(2)
_cell_angle_beta                 103.862(2)
_cell_angle_gamma                98.212(2)
_cell_volume                     3935.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.228
_cell_measurement_theta_min      2.797
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.2081
_exptl_absorpt_correction_T_min  0.1096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1621 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.5267.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1286
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74751
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.441
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13072
_reflns_number_total             17203
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.392
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         17203
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.5728P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1360
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 Si2, C6, C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
2. Uiso/Uaniso restraints and constraints
Si2 \\sim C6 \\sim C7 \\sim C8: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.005 within 2A
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H64(0.2) H69(0.4) H68(0.4) F1(0.4) F2(0.2) F3(0.4)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C62(H62), C35(H35), C26(H26), C59(H59), C38(H38), C47(H47), C50(H50)
4.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C12(H12A,H12B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C32(H32), C55(H55), C30(H30), C54(H54), C31(H31), C56(H56),
 C20(H20), C19(H19), C18(H18), C44(H44), C65(H65), C42(H42), C43(H43), C64(H64),
  C66(H66), C69(H69), C67(H67), C68(H68)
4.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C10(H10A,H10B,
 H10C), C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C60(H60A,H60B,
 H60C), C34(H34A,H34B,H34C), C61(H61A,H61B,H61C), C36(H36A,H36B,H36C), C58(H58A,
 H58B,H58C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C),
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C),
 C49(H49A,H49B,H49C), C46(H46A,H46B,H46C), C51(H51A,H51B,H51C)
;
_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
K1 K 0.73878(3) 0.48040(3) 0.19950(2) 0.04479(11) Uani 1 1 d . . . . .
P1 P 0.54997(3) 0.32177(3) 0.19340(2) 0.03075(10) Uani 1 1 d . . . . .
P2 P 0.58159(4) 0.39267(3) 0.29319(2) 0.03326(10) Uani 1 1 d . . . . .
Si2 Si 0.37128(4) 0.30982(3) 0.07663(2) 0.03920(12) Uani 1 1 d . U . . .
Si1 Si 0.29749(4) 0.27614(4) 0.20201(2) 0.03965(12) Uani 1 1 d . . . . .
O1 O 0.56108(9) 0.52792(8) 0.22804(5) 0.0348(3) Uani 1 1 d . . . . .
N5 N 0.56823(11) 0.69771(9) 0.40382(6) 0.0332(3) Uani 1 1 d . . . . .
N2 N 0.74692(11) 0.19848(9) 0.16341(7) 0.0337(3) Uani 1 1 d . . . . .
N4 N 0.64602(11) 0.69994(9) 0.31948(7) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.39837(11) 0.29636(10) 0.15725(7) 0.0347(3) Uani 1 1 d . . . . .
N3 N 0.65894(13) 0.09005(10) 0.19860(8) 0.0414(4) Uani 1 1 d . . . . .
C3 C 0.59074(12) 0.64558(11) 0.35220(7) 0.0297(3) Uani 1 1 d . . . . .
C5 C 0.65867(13) 0.17518(11) 0.19284(8) 0.0323(3) Uani 1 1 d . . . . .
C1 C 0.56752(12) 0.50004(11) 0.28068(8) 0.0304(3) Uani 1 1 d . . . . .
C4 C 0.58295(14) 0.22102(11) 0.21191(8) 0.0340(4) Uani 1 1 d . . . . .
H4 H 0.5413 0.1964 0.2390 0.041 Uiso 1 1 calc R U . . .
C2 C 0.56401(13) 0.55820(11) 0.33951(8) 0.0319(3) Uani 1 1 d . . . . .
H2 H 0.5406 0.5320 0.3722 0.038 Uiso 1 1 calc R U . . .
C16 C 0.49204(14) 0.67004(11) 0.44171(8) 0.0352(4) Uani 1 1 d . . . . .
C13 C 0.58311(15) 0.78738(12) 0.39586(9) 0.0389(4) Uani 1 1 d . . . . .
H13A H 0.6175 0.8271 0.4383 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5083 0.8022 0.3746 0.047 Uiso 1 1 calc R U . . .
C14 C 0.79023(15) 0.12154(12) 0.14007(9) 0.0401(4) Uani 1 1 d . . . . .
H14A H 0.8757 0.1340 0.1485 0.048 Uiso 1 1 calc R U . . .
H14B H 0.7551 0.1003 0.0928 0.048 Uiso 1 1 calc R U . . .
C28 C 0.73966(13) 0.67971(11) 0.29270(8) 0.0342(4) Uani 1 1 d . . . . .
C52 C 0.81939(13) 0.28068(11) 0.17472(8) 0.0338(4) Uani 1 1 d . . . . .
C32 C 0.82857(16) 0.67951(13) 0.20401(10) 0.0451(4) Uani 1 1 d . . . . .
H32 H 0.8266 0.6883 0.1612 0.054 Uiso 1 1 calc R U . . .
C53 C 0.83400(14) 0.31524(12) 0.12031(9) 0.0373(4) Uani 1 1 d . . . . .
C21 C 0.37228(15) 0.66752(12) 0.41952(9) 0.0393(4) Uani 1 1 d . . . . .
C23 C 0.31377(14) 0.67462(12) 0.35054(9) 0.0403(4) Uani 1 1 d . . . . .
H23 H 0.3754 0.6835 0.3272 0.048 Uiso 1 1 calc R U . . .
C33 C 0.73380(15) 0.69082(12) 0.22879(9) 0.0380(4) Uani 1 1 d . . . . .
C55 C 0.97662(15) 0.43327(13) 0.19189(10) 0.0461(4) Uani 1 1 d . . . . .
H55 H 1.0299 0.4854 0.1978 0.055 Uiso 1 1 calc R U . . .
C29 C 0.83921(14) 0.65922(12) 0.33180(9) 0.0389(4) Uani 1 1 d . . . . .
C30 C 0.92974(15) 0.64569(13) 0.30370(10) 0.0463(5) Uani 1 1 d . . . . .
H30 H 0.9962 0.6291 0.3287 0.056 Uiso 1 1 calc R U . . .
C54 C 0.91373(15) 0.39136(13) 0.13026(10) 0.0432(4) Uani 1 1 d . . . . .
H54 H 0.9248 0.4147 0.0938 0.052 Uiso 1 1 calc R U . . .
C40 C 0.57598(16) 0.04018(12) 0.22160(9) 0.0409(4) Uani 1 1 d . . . . .
C17 C 0.54181(16) 0.65220(13) 0.50294(8) 0.0425(4) Uani 1 1 d . . . . .
C31 C 0.92513(15) 0.65569(13) 0.24084(10) 0.0476(5) Uani 1 1 d . . . . .
H31 H 0.9879 0.6463 0.2229 0.057 Uiso 1 1 calc R U . . .
C12 C 0.66483(15) 0.79022(12) 0.35289(9) 0.0422(4) Uani 1 1 d . . . . .
H12A H 0.6452 0.8283 0.3213 0.051 Uiso 1 1 calc R U . . .
H12B H 0.7463 0.8105 0.3791 0.051 Uiso 1 1 calc R U . . .
C56 C 0.96174(14) 0.39892(13) 0.24531(10) 0.0429(4) Uani 1 1 d . . . . .
H56 H 1.0049 0.4286 0.2877 0.051 Uiso 1 1 calc R U . . .
C63 C 0.85422(17) 0.23040(15) 0.01754(10) 0.0516(5) Uani 1 1 d . . . . .
H63A H 0.8115 0.1992 -0.0263 0.077 Uiso 1 1 calc R U . . .
H63B H 0.8898 0.1905 0.0428 0.077 Uiso 1 1 calc R U . . .
H63C H 0.9149 0.2761 0.0147 0.077 Uiso 1 1 calc R U . . .
C22 C 0.25117(16) 0.75169(13) 0.34824(10) 0.0485(5) Uani 1 1 d . . . . .
H22A H 0.1928 0.7462 0.3727 0.073 Uiso 1 1 calc R U . . .
H22B H 0.2132 0.7529 0.3029 0.073 Uiso 1 1 calc R U . . .
H22C H 0.3076 0.8051 0.3676 0.073 Uiso 1 1 calc R U . . .
C62 C 0.77028(15) 0.27009(13) 0.05133(9) 0.0423(4) Uani 1 1 d . . . . .
H62 H 0.7090 0.2224 0.0535 0.051 Uiso 1 1 calc R U . . .
C35 C 0.85720(15) 0.65757(14) 0.40386(9) 0.0457(5) Uani 1 1 d . . . . .
H35 H 0.7862 0.6713 0.4162 0.055 Uiso 1 1 calc R U . . .
C24 C 0.23096(16) 0.59100(13) 0.31534(11) 0.0509(5) Uani 1 1 d . . . . .
H24A H 0.2740 0.5436 0.3149 0.076 Uiso 1 1 calc R U . . .
H24B H 0.1948 0.5958 0.2705 0.076 Uiso 1 1 calc R U . . .
H24C H 0.1707 0.5798 0.3380 0.076 Uiso 1 1 calc R U . . .
C26 C 0.67017(17) 0.64829(15) 0.52381(9) 0.0520(5) Uani 1 1 d . . . . .
H26 H 0.6928 0.6251 0.4839 0.062 Uiso 1 1 calc R U . . .
C57 C 0.88541(14) 0.32225(12) 0.23861(8) 0.0377(4) Uani 1 1 d . . . . .
C15 C 0.75319(15) 0.05647(13) 0.17904(9) 0.0423(4) Uani 1 1 d . . . . .
H15A H 0.7262 -0.0019 0.1519 0.051 Uiso 1 1 calc R U . . .
H15B H 0.8170 0.0551 0.2173 0.051 Uiso 1 1 calc R U . . .
C59 C 0.88604(15) 0.28055(13) 0.29716(8) 0.0414(4) Uani 1 1 d . . . . .
H59 H 0.8094 0.2414 0.2882 0.050 Uiso 1 1 calc R U . . .
C10 C 0.26354(17) 0.37881(14) 0.23905(10) 0.0502(5) Uani 1 1 d . . . . .
H10A H 0.3344 0.4146 0.2690 0.075 Uiso 1 1 calc R U . . .
H10B H 0.2057 0.3665 0.2631 0.075 Uiso 1 1 calc R U . . .
H10C H 0.2326 0.4094 0.2046 0.075 Uiso 1 1 calc R U . . .
C45 C 0.46989(17) -0.00192(12) 0.17754(10) 0.0449(4) Uani 1 1 d . . . . .
C11 C 0.34351(17) 0.21327(14) 0.26688(10) 0.0483(5) Uani 1 1 d . . . . .
H11A H 0.3536 0.1567 0.2469 0.072 Uiso 1 1 calc R U . . .
H11B H 0.2840 0.2060 0.2905 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4170 0.2441 0.2972 0.072 Uiso 1 1 calc R U . . .
C41 C 0.60201(19) 0.03396(13) 0.28789(10) 0.0491(5) Uani 1 1 d . . . . .
C38 C 0.62864(16) 0.71642(13) 0.18697(9) 0.0458(5) Uani 1 1 d . . . . .
H38 H 0.5657 0.7110 0.2097 0.055 Uiso 1 1 calc R U . . .
C20 C 0.30554(17) 0.65377(14) 0.46294(10) 0.0503(5) Uani 1 1 d . . . . .
H20 H 0.2246 0.6535 0.4498 0.060 Uiso 1 1 calc R U . . .
C7 C 0.42530(19) 0.22552(14) 0.02871(9) 0.0509(5) Uani 1 1 d . U . . .
H7A H 0.5034 0.2213 0.0528 0.076 Uiso 1 1 calc R U . . .
H7B H 0.4277 0.2409 -0.0133 0.076 Uiso 1 1 calc R U . . .
H7C H 0.3732 0.1701 0.0214 0.076 Uiso 1 1 calc R U . . .
C6 C 0.44152(18) 0.41882(13) 0.07046(9) 0.0491(5) Uani 1 1 d . U . . .
H6A H 0.4433 0.4605 0.1091 0.074 Uiso 1 1 calc R U . . .
H6B H 0.3972 0.4356 0.0315 0.074 Uiso 1 1 calc R U . . .
H6C H 0.5209 0.4175 0.0675 0.074 Uiso 1 1 calc R U . . .
C60 C 0.98041(18) 0.22507(15) 0.30468(10) 0.0544(5) Uani 1 1 d . . . . .
H60A H 0.9680 0.1840 0.2639 0.082 Uiso 1 1 calc R U . . .
H60B H 0.9766 0.1937 0.3400 0.082 Uiso 1 1 calc R U . . .
H60C H 1.0568 0.2621 0.3149 0.082 Uiso 1 1 calc R U . . .
C19 C 0.3547(2) 0.64062(15) 0.52444(10) 0.0563(5) Uani 1 1 d . . . . .
H19 H 0.3080 0.6331 0.5536 0.068 Uiso 1 1 calc R U . . .
C34 C 0.96088(17) 0.72688(17) 0.44518(11) 0.0625(6) Uani 1 1 d . . . . .
H34A H 0.9688 0.7266 0.4915 0.094 Uiso 1 1 calc R U . . .
H34B H 0.9480 0.7834 0.4362 0.094 Uiso 1 1 calc R U . . .
H34C H 1.0318 0.7148 0.4342 0.094 Uiso 1 1 calc R U . . .
C61 C 0.71103(18) 0.33019(16) 0.01089(10) 0.0555(5) Uani 1 1 d . . . . .
H61A H 0.7700 0.3759 0.0062 0.083 Uiso 1 1 calc R U . . .
H61B H 0.6583 0.3558 0.0329 0.083 Uiso 1 1 calc R U . . .
H61C H 0.6670 0.2973 -0.0323 0.083 Uiso 1 1 calc R U . . .
C18 C 0.47090(19) 0.63834(15) 0.54382(10) 0.0522(5) Uani 1 1 d . . . . .
H18 H 0.5032 0.6271 0.5858 0.063 Uiso 1 1 calc R U . . .
C44 C 0.39170(19) -0.05196(14) 0.20084(12) 0.0561(5) Uani 1 1 d . . . . .
H44 H 0.3199 -0.0815 0.1718 0.067 Uiso 1 1 calc R U . . .
C65 C 0.3021(2) 0.69576(17) 0.18376(11) 0.0609(6) Uani 1 1 d . . . . .
H65 H 0.3648 0.7368 0.2126 0.073 Uiso 1 1 calc R U . . .
C42 C 0.5201(2) -0.01675(15) 0.30869(11) 0.0583(6) Uani 1 1 d . . . . .
H42 H 0.5358 -0.0219 0.3531 0.070 Uiso 1 1 calc R U . . .
C36 C 0.87292(19) 0.56908(16) 0.41892(11) 0.0602(6) Uani 1 1 d . . . . .
H36A H 0.9419 0.5539 0.4071 0.090 Uiso 1 1 calc R U . . .
H36B H 0.8045 0.5261 0.3938 0.090 Uiso 1 1 calc R U . . .
H36C H 0.8825 0.5705 0.4655 0.090 Uiso 1 1 calc R U . . .
C58 C 0.90300(18) 0.34387(15) 0.36048(10) 0.0550(5) Uani 1 1 d . . . . .
H58A H 0.9800 0.3804 0.3721 0.083 Uiso 1 1 calc R U . . .
H58B H 0.8963 0.3121 0.3953 0.083 Uiso 1 1 calc R U . . .
H58C H 0.8436 0.3798 0.3548 0.083 Uiso 1 1 calc R U . . .
C48 C 0.4618(2) -0.07075(16) 0.06337(11) 0.0625(6) Uani 1 1 d . . . . .
H48A H 0.4128 -0.1229 0.0673 0.094 Uiso 1 1 calc R U . . .
H48B H 0.5435 -0.0758 0.0772 0.094 Uiso 1 1 calc R U . . .
H48C H 0.4425 -0.0635 0.0179 0.094 Uiso 1 1 calc R U . . .
C37 C 0.58380(18) 0.65754(16) 0.12060(10) 0.0562(5) Uani 1 1 d . . . . .
H37A H 0.5128 0.6733 0.0964 0.084 Uiso 1 1 calc R U . . .
H37B H 0.5670 0.5978 0.1261 0.084 Uiso 1 1 calc R U . . .
H37C H 0.6427 0.6635 0.0964 0.084 Uiso 1 1 calc R U . . .
C47 C 0.44100(17) 0.00700(13) 0.10643(10) 0.0492(5) Uani 1 1 d . . . . .
H47 H 0.4945 0.0588 0.1029 0.059 Uiso 1 1 calc R U . . .
C39 C 0.6556(2) 0.81043(16) 0.17978(12) 0.0671(7) Uani 1 1 d . . . . .
H39A H 0.7136 0.8168 0.1551 0.101 Uiso 1 1 calc R U . . .
H39B H 0.6859 0.8474 0.2230 0.101 Uiso 1 1 calc R U . . .
H39C H 0.5845 0.8272 0.1566 0.101 Uiso 1 1 calc R U . . .
C50 C 0.7120(2) 0.08362(15) 0.33616(11) 0.0589(5) Uani 1 1 d . . . . .
H50 H 0.7641 0.1078 0.3110 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4162(2) -0.05979(15) 0.26561(12) 0.0641(6) Uani 1 1 d . . . . .
H43 H 0.3616 -0.0947 0.2805 0.077 Uiso 1 1 calc R U . . .
C64 C 0.1993(2) 0.72073(17) 0.15913(12) 0.0635(6) Uani 1 1 d . . . . .
H64 H 0.1909 0.7785 0.1712 0.076 Uiso 0.2 1 calc R U P A 4
C9 C 0.15556(17) 0.21002(16) 0.15044(12) 0.0612(6) Uani 1 1 d . . . . .
H9A H 0.1102 0.2467 0.1265 0.092 Uiso 1 1 calc R U . . .
H9B H 0.1124 0.1849 0.1784 0.092 Uiso 1 1 calc R U . . .
H9C H 0.1698 0.1640 0.1195 0.092 Uiso 1 1 calc R U . . .
C8 C 0.21325(18) 0.30108(18) 0.03539(12) 0.0665(6) Uani 1 1 d . U . . .
H8A H 0.1733 0.2414 0.0287 0.100 Uiso 1 1 calc R U . . .
H8B H 0.2051 0.3187 -0.0068 0.100 Uiso 1 1 calc R U . . .
H8C H 0.1790 0.3385 0.0627 0.100 Uiso 1 1 calc R U . . .
C25 C 0.7439(2) 0.73835(18) 0.55195(12) 0.0715(7) Uani 1 1 d . . . . .
H25A H 0.7313 0.7744 0.5190 0.107 Uiso 1 1 calc R U . . .
H25B H 0.8260 0.7341 0.5647 0.107 Uiso 1 1 calc R U . . .
H25C H 0.7213 0.7641 0.5902 0.107 Uiso 1 1 calc R U . . .
C27 C 0.6973(2) 0.58786(18) 0.57192(11) 0.0698(7) Uani 1 1 d . . . . .
H27A H 0.6883 0.6136 0.6142 0.105 Uiso 1 1 calc R U . . .
H27B H 0.7772 0.5787 0.5770 0.105 Uiso 1 1 calc R U . . .
H27C H 0.6437 0.5326 0.5553 0.105 Uiso 1 1 calc R U . . .
C66 C 0.3159(2) 0.61213(18) 0.16735(13) 0.0675(7) Uani 1 1 d . . . . .
H66 H 0.3867 0.5948 0.1854 0.081 Uiso 1 1 calc R U . . .
C69 C 0.1106(2) 0.6634(2) 0.11783(13) 0.0738(8) Uani 1 1 d . . . . .
H69 H 0.0390 0.6805 0.1012 0.089 Uiso 0.4 1 calc R U P B 2
C49 C 0.6869(3) 0.15927(17) 0.37984(13) 0.0807(8) Uani 1 1 d . . . . .
H49A H 0.6285 0.1381 0.4012 0.121 Uiso 1 1 calc R U . . .
H49B H 0.6578 0.2001 0.3533 0.121 Uiso 1 1 calc R U . . .
H49C H 0.7584 0.1881 0.4129 0.121 Uiso 1 1 calc R U . . .
C67 C 0.2251(3) 0.55429(18) 0.12437(14) 0.0800(8) Uani 1 1 d . . . . .
H67 H 0.2327 0.4964 0.1116 0.096 Uiso 1 1 calc R U . . .
C46 C 0.3167(2) 0.02076(19) 0.08150(14) 0.0770(7) Uani 1 1 d . . . . .
H46A H 0.3030 0.0279 0.0361 0.115 Uiso 1 1 calc R U . . .
H46B H 0.3053 0.0724 0.1082 0.115 Uiso 1 1 calc R U . . .
H46C H 0.2623 -0.0292 0.0843 0.115 Uiso 1 1 calc R U . . .
C68 C 0.1225(3) 0.5811(2) 0.09981(13) 0.0830(9) Uani 1 1 d . . . . .
H68 H 0.0595 0.5414 0.0699 0.100 Uiso 0.4 1 calc R U P C 1
C51 C 0.7763(3) 0.02628(19) 0.37696(15) 0.0928(10) Uani 1 1 d . . . . .
H51A H 0.8474 0.0609 0.4073 0.139 Uiso 1 1 calc R U . . .
H51B H 0.7961 -0.0193 0.3482 0.139 Uiso 1 1 calc R U . . .
H51C H 0.7265 0.0005 0.4015 0.139 Uiso 1 1 calc R U . . .
F1 F 0.0292(3) 0.5355(3) 0.05399(19) 0.0867(11) Uani 0.4 1 d . U P D 2
F2 F 0.1684(7) 0.7872(6) 0.1653(4) 0.089(2) Uani 0.2 1 d . U P E 3
F3 F 0.0113(4) 0.6811(4) 0.0964(2) 0.1136(15) Uani 0.4 1 d . U P F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 P1 3.1275(6) . ?
K1 P2 3.4062(6) . ?
K1 O1 2.5557(11) . ?
K1 C1 3.0339(15) . ?
K1 C32 3.197(2) . ?
K1 C33 3.3453(18) . ?
K1 C55 3.1102(17) . ?
K1 C30 3.369(2) . ?
K1 C54 3.2351(18) . ?
K1 C31 3.198(2) . ?
K1 C56 3.1724(17) . ?
K1 C57 3.3886(17) . ?
P1 P2 2.1923(6) . ?
P1 N1 1.7716(13) . ?
P1 C4 1.7957(17) . ?
P2 C1 1.8058(17) . ?
Si2 N1 1.7423(14) . ?
Si2 C7 1.863(2) . ?
Si2 C6 1.867(2) . ?
Si2 C8 1.879(2) . ?
Si1 N1 1.7520(14) . ?
Si1 C10 1.861(2) . ?
Si1 C11 1.869(2) . ?
Si1 C9 1.874(2) . ?
O1 C1 1.2705(19) . ?
N5 C3 1.392(2) . ?
N5 C16 1.437(2) . ?
N5 C13 1.463(2) . ?
N2 C5 1.401(2) . ?
N2 C14 1.473(2) . ?
N2 C52 1.425(2) . ?
N4 C3 1.396(2) . ?
N4 C28 1.4426(19) . ?
N4 C12 1.474(2) . ?
N3 C5 1.388(2) . ?
N3 C40 1.421(2) . ?
N3 C15 1.450(2) . ?
C3 C2 1.360(2) . ?
C5 C4 1.352(2) . ?
C1 C2 1.469(2) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C16 C21 1.404(2) . ?
C16 C17 1.403(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.508(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(3) . ?
C28 C33 1.402(2) . ?
C28 C29 1.406(2) . ?
C52 C53 1.408(2) . ?
C52 C57 1.422(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(2) . ?
C32 C31 1.383(3) . ?
C53 C54 1.396(3) . ?
C53 C62 1.515(3) . ?
C21 C23 1.515(2) . ?
C21 C20 1.396(2) . ?
C23 H23 1.0000 . ?
C23 C22 1.538(2) . ?
C23 C24 1.522(3) . ?
C33 C38 1.519(2) . ?
C55 H55 0.9500 . ?
C55 C54 1.376(3) . ?
C55 C56 1.387(3) . ?
C29 C30 1.399(2) . ?
C29 C35 1.521(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.377(3) . ?
C54 H54 0.9500 . ?
C40 C45 1.406(3) . ?
C40 C41 1.410(3) . ?
C17 C26 1.522(3) . ?
C17 C18 1.389(3) . ?
C31 H31 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C56 H56 0.9500 . ?
C56 C57 1.392(3) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C61 1.534(3) . ?
C35 H35 1.0000 . ?
C35 C34 1.538(3) . ?
C35 C36 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C25 1.533(3) . ?
C26 C27 1.534(3) . ?
C57 C59 1.514(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C59 H59 1.0000 . ?
C59 C60 1.537(2) . ?
C59 C58 1.524(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C45 C44 1.386(3) . ?
C45 C47 1.522(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C41 C42 1.391(3) . ?
C41 C50 1.506(3) . ?
C38 H38 1.0000 . ?
C38 C37 1.518(3) . ?
C38 C39 1.534(3) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C18 H18 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.385(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.369(3) . ?
C65 C66 1.377(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C47 1.526(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C47 H47 1.0000 . ?
C47 C46 1.529(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C49 1.530(3) . ?
C50 C51 1.531(3) . ?
C43 H43 0.9500 . ?
C64 H64 0.9500 . ?
C64 C69 1.342(4) . ?
C64 F2 1.177(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C67 1.372(4) . ?
C69 H69 0.9500 . ?
C69 C68 1.353(4) . ?
C69 F3 1.268(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C67 H67 0.9500 . ?
C67 C68 1.382(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C68 H68 0.9500 . ?
C68 F1 1.339(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
P1 K1 P2 38.916(12) . . ?
P1 K1 C32 153.78(3) . . ?
P1 K1 C33 130.38(3) . . ?
P1 K1 C30 142.60(4) . . ?
P1 K1 C54 101.74(4) . . ?
P1 K1 C31 165.98(4) . . ?
P1 K1 C56 98.32(4) . . ?
P1 K1 C57 74.19(3) . . ?
O1 K1 P1 68.89(3) . . ?
O1 K1 P2 52.91(3) . . ?
O1 K1 C1 24.40(4) . . ?
O1 K1 C32 85.81(4) . . ?
O1 K1 C33 61.57(4) . . ?
O1 K1 C55 169.51(5) . . ?
O1 K1 C30 94.60(4) . . ?
O1 K1 C54 165.12(5) . . ?
O1 K1 C31 102.56(4) . . ?
O1 K1 C56 146.37(5) . . ?
O1 K1 C57 132.72(4) . . ?
C1 K1 P1 60.86(3) . . ?
C1 K1 P2 31.90(3) . . ?
C1 K1 C32 98.52(5) . . ?
C1 K1 C33 74.55(4) . . ?
C1 K1 C55 146.95(5) . . ?
C1 K1 C30 89.99(5) . . ?
C1 K1 C54 158.55(5) . . ?
C1 K1 C31 106.67(5) . . ?
C1 K1 C56 122.07(5) . . ?
C1 K1 C57 109.98(4) . . ?
C32 K1 P2 127.97(4) . . ?
C32 K1 C33 24.54(4) . . ?
C32 K1 C30 42.51(5) . . ?
C32 K1 C54 101.48(5) . . ?
C32 K1 C31 24.99(5) . . ?
C32 K1 C57 131.06(5) . . ?
C33 K1 P2 105.38(3) . . ?
C33 K1 C30 48.99(4) . . ?
C33 K1 C57 146.29(4) . . ?
C55 K1 P1 113.66(4) . . ?
C55 K1 P2 122.12(4) . . ?
C55 K1 C32 92.47(5) . . ?
C55 K1 C33 115.58(5) . . ?
C55 K1 C30 77.33(5) . . ?
C55 K1 C54 24.95(5) . . ?
C55 K1 C31 72.75(5) . . ?
C55 K1 C56 25.49(5) . . ?
C55 K1 C57 43.66(5) . . ?
C30 K1 P2 104.19(4) . . ?
C30 K1 C57 97.30(5) . . ?
C54 K1 P2 126.65(4) . . ?
C54 K1 C33 125.93(5) . . ?
C54 K1 C30 99.53(5) . . ?
C54 K1 C57 50.01(5) . . ?
C31 K1 P2 127.07(4) . . ?
C31 K1 C33 43.37(4) . . ?
C31 K1 C30 24.03(5) . . ?
C31 K1 C54 88.76(5) . . ?
C31 K1 C57 106.69(5) . . ?
C56 K1 P2 97.19(4) . . ?
C56 K1 C32 106.86(5) . . ?
C56 K1 C33 124.55(5) . . ?
C56 K1 C30 76.75(5) . . ?
C56 K1 C54 43.75(5) . . ?
C56 K1 C31 82.77(5) . . ?
C56 K1 C57 24.22(5) . . ?
C57 K1 P2 79.81(3) . . ?
P2 P1 K1 77.428(19) . . ?
N1 P1 K1 132.32(5) . . ?
N1 P1 P2 108.58(5) . . ?
N1 P1 C4 102.72(7) . . ?
C4 P1 K1 123.60(5) . . ?
C4 P1 P2 98.51(6) . . ?
P1 P2 K1 63.657(17) . . ?
C1 P2 K1 62.61(5) . . ?
C1 P2 P1 102.24(5) . . ?
N1 Si2 C7 109.38(8) . . ?
N1 Si2 C6 111.49(8) . . ?
N1 Si2 C8 113.77(9) . . ?
C7 Si2 C6 109.96(9) . . ?
C7 Si2 C8 107.16(11) . . ?
C6 Si2 C8 104.90(10) . . ?
N1 Si1 C10 110.35(9) . . ?
N1 Si1 C11 114.22(7) . . ?
N1 Si1 C9 112.77(9) . . ?
C10 Si1 C11 109.35(9) . . ?
C10 Si1 C9 105.98(10) . . ?
C11 Si1 C9 103.68(11) . . ?
C1 O1 K1 99.38(8) . . ?
C3 N5 C16 125.17(14) . . ?
C3 N5 C13 110.53(13) . . ?
C16 N5 C13 118.53(13) . . ?
C5 N2 C14 109.73(14) . . ?
C5 N2 C52 127.21(14) . . ?
C52 N2 C14 118.76(13) . . ?
C3 N4 C28 123.02(13) . . ?
C3 N4 C12 110.45(13) . . ?
C28 N4 C12 113.63(13) . . ?
Si2 N1 P1 108.87(8) . . ?
Si2 N1 Si1 127.88(8) . . ?
Si1 N1 P1 122.69(8) . . ?
C5 N3 C40 123.87(13) . . ?
C5 N3 C15 113.30(14) . . ?
C40 N3 C15 122.83(14) . . ?
N5 C3 N4 106.99(14) . . ?
C2 C3 N5 124.12(15) . . ?
C2 C3 N4 128.88(14) . . ?
N3 C5 N2 106.30(13) . . ?
C4 C5 N2 130.27(16) . . ?
C4 C5 N3 123.42(15) . . ?
P2 C1 K1 85.48(5) . . ?
O1 C1 K1 56.22(7) . . ?
O1 C1 P2 126.97(12) . . ?
O1 C1 C2 119.55(14) . . ?
C2 C1 K1 136.22(11) . . ?
C2 C1 P2 113.48(11) . . ?
P1 C4 H4 115.4 . . ?
C5 C4 P1 129.19(13) . . ?
C5 C4 H4 115.4 . . ?
C3 C2 C1 126.90(15) . . ?
C3 C2 H2 116.5 . . ?
C1 C2 H2 116.5 . . ?
C21 C16 N5 120.17(15) . . ?
C17 C16 N5 118.06(15) . . ?
C17 C16 C21 121.60(16) . . ?
N5 C13 H13A 111.2 . . ?
N5 C13 H13B 111.2 . . ?
N5 C13 C12 102.60(13) . . ?
H13A C13 H13B 109.2 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
N2 C14 H14A 110.9 . . ?
N2 C14 H14B 110.9 . . ?
N2 C14 C15 104.08(13) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
N4 C28 K1 124.53(10) . . ?
C33 C28 K1 71.97(10) . . ?
C33 C28 N4 117.60(14) . . ?
C33 C28 C29 121.11(14) . . ?
C29 C28 K1 80.91(10) . . ?
C29 C28 N4 120.89(15) . . ?
N2 C52 K1 127.13(9) . . ?
C53 C52 K1 75.87(10) . . ?
C53 C52 N2 118.07(15) . . ?
C53 C52 C57 120.56(16) . . ?
C57 C52 K1 74.59(9) . . ?
C57 C52 N2 120.99(15) . . ?
K1 C32 H32 109.4 . . ?
C33 C32 K1 83.67(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 K1 77.52(12) . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.05(18) . . ?
C52 C53 K1 80.59(10) . . ?
C52 C53 C62 122.01(16) . . ?
C54 C53 K1 70.64(10) . . ?
C54 C53 C52 118.81(17) . . ?
C54 C53 C62 119.11(16) . . ?
C62 C53 K1 121.50(10) . . ?
C16 C21 C23 122.80(15) . . ?
C20 C21 C16 117.35(17) . . ?
C20 C21 C23 119.77(16) . . ?
C21 C23 H23 107.7 . . ?
C21 C23 C22 112.38(15) . . ?
C21 C23 C24 110.07(16) . . ?
C22 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C24 C23 C22 111.12(15) . . ?
C28 C33 K1 84.53(10) . . ?
C28 C33 C38 121.61(14) . . ?
C32 C33 K1 71.79(11) . . ?
C32 C33 C28 118.57(16) . . ?
C32 C33 C38 119.81(16) . . ?
C38 C33 K1 114.46(12) . . ?
K1 C55 H55 107.7 . . ?
C54 C55 K1 82.61(10) . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.58(19) . . ?
C56 C55 K1 79.76(10) . . ?
C56 C55 H55 120.2 . . ?
C28 C29 C35 123.59(15) . . ?
C30 C29 C28 117.79(16) . . ?
C30 C29 C35 118.46(15) . . ?
K1 C30 H30 113.8 . . ?
C29 C30 K1 86.20(11) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 K1 70.98(12) . . ?
C31 C30 C29 121.82(16) . . ?
C31 C30 H30 119.1 . . ?
K1 C54 H54 113.0 . . ?
C53 C54 K1 85.35(10) . . ?
C53 C54 H54 119.3 . . ?
C55 C54 K1 72.44(10) . . ?
C55 C54 C53 121.32(18) . . ?
C55 C54 H54 119.3 . . ?
C45 C40 N3 119.07(17) . . ?
C45 C40 C41 121.62(18) . . ?
C41 C40 N3 119.31(18) . . ?
C16 C17 C26 120.71(16) . . ?
C18 C17 C16 118.23(17) . . ?
C18 C17 C26 121.05(17) . . ?
K1 C31 H31 107.6 . . ?
C32 C31 K1 77.50(12) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 K1 84.98(12) . . ?
C30 C31 C32 119.55(16) . . ?
C30 C31 H31 120.2 . . ?
N4 C12 C13 103.11(14) . . ?
N4 C12 H12A 111.1 . . ?
N4 C12 H12B 111.1 . . ?
C13 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
K1 C56 H56 109.4 . . ?
C55 C56 K1 74.75(10) . . ?
C55 C56 H56 119.0 . . ?
C55 C56 C57 121.93(18) . . ?
C57 C56 K1 86.62(9) . . ?
C57 C56 H56 119.0 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
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 . . ?
C53 C62 C63 110.11(14) . . ?
C53 C62 H62 108.1 . . ?
C53 C62 C61 112.52(17) . . ?
C63 C62 H62 108.1 . . ?
C61 C62 C63 109.81(16) . . ?
C61 C62 H62 108.1 . . ?
C29 C35 H35 107.8 . . ?
C29 C35 C34 110.70(18) . . ?
C29 C35 C36 112.11(17) . . ?
C34 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C36 C35 C34 110.51(16) . . ?
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 . . ?
C17 C26 H26 107.3 . . ?
C17 C26 C25 111.07(18) . . ?
C17 C26 C27 112.91(19) . . ?
C25 C26 H26 107.3 . . ?
C25 C26 C27 110.55(19) . . ?
C27 C26 H26 107.3 . . ?
C52 C57 K1 81.56(9) . . ?
C52 C57 C59 122.11(17) . . ?
C56 C57 K1 69.16(9) . . ?
C56 C57 C52 117.77(17) . . ?
C56 C57 C59 119.66(16) . . ?
C59 C57 K1 125.42(10) . . ?
N3 C15 C14 101.58(13) . . ?
N3 C15 H15A 111.5 . . ?
N3 C15 H15B 111.5 . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
C57 C59 H59 107.7 . . ?
C57 C59 C60 109.00(15) . . ?
C57 C59 C58 114.21(17) . . ?
C60 C59 H59 107.7 . . ?
C58 C59 H59 107.7 . . ?
C58 C59 C60 110.17(15) . . ?
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 . . ?
C40 C45 C47 121.36(17) . . ?
C44 C45 C40 117.94(19) . . ?
C44 C45 C47 120.70(19) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C40 C41 C50 121.81(19) . . ?
C42 C41 C40 118.0(2) . . ?
C42 C41 C50 120.12(19) . . ?
C33 C38 H38 107.7 . . ?
C33 C38 C39 111.01(18) . . ?
C37 C38 C33 111.90(16) . . ?
C37 C38 H38 107.7 . . ?
C37 C38 C39 110.59(17) . . ?
C39 C38 H38 107.7 . . ?
C21 C20 H20 119.3 . . ?
C19 C20 C21 121.31(18) . . ?
C19 C20 H20 119.3 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
C20 C19 H19 119.8 . . ?
C18 C19 C20 120.36(18) . . ?
C18 C19 H19 119.8 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.91(18) . . ?
C19 C18 H18 119.5 . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 H44 119.3 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.1(3) . . ?
C66 C65 H65 119.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(2) . . ?
C43 C42 H42 119.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 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 . . ?
C45 C47 C48 111.10(17) . . ?
C45 C47 H47 107.7 . . ?
C45 C47 C46 112.43(18) . . ?
C48 C47 H47 107.7 . . ?
C48 C47 C46 110.08(19) . . ?
C46 C47 H47 107.7 . . ?
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 . . ?
C41 C50 H50 107.6 . . ?
C41 C50 C49 110.7(2) . . ?
C41 C50 C51 112.2(2) . . ?
C49 C50 H50 107.6 . . ?
C51 C50 H50 107.6 . . ?
C51 C50 C49 110.9(2) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C65 C64 H64 120.1 . . ?
C69 C64 C65 119.9(3) . . ?
C69 C64 H64 120.1 . . ?
F2 C64 C65 133.0(5) . . ?
F2 C64 C69 107.1(5) . . ?
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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 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 . . ?
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 . . ?
C65 C66 H66 120.7 . . ?
C67 C66 C65 118.6(2) . . ?
C67 C66 H66 120.7 . . ?
C64 C69 H69 119.8 . . ?
C64 C69 C68 120.3(2) . . ?
C68 C69 H69 119.8 . . ?
F3 C69 C64 122.9(4) . . ?
F3 C69 C68 116.7(4) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C66 C67 H67 120.4 . . ?
C66 C67 C68 119.3(3) . . ?
C68 C67 H67 120.4 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C69 C68 C67 120.8(3) . . ?
C69 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
F1 C68 C69 111.9(4) . . ?
F1 C68 C67 127.1(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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
K1 P1 N1 Si2 50.36(10) . . . . ?
K1 P1 N1 Si1 -121.74(8) . . . . ?
K1 P1 C4 C5 -45.14(19) . . . . ?
K1 P2 C1 O1 40.74(12) . . . . ?
K1 P2 C1 C2 -139.06(12) . . . . ?
K1 O1 C1 P2 -51.52(14) . . . . ?
K1 O1 C1 C2 128.27(12) . . . . ?
K1 C1 C2 C3 48.1(2) . . . . ?
K1 C28 C33 C32 -65.83(16) . . . . ?
K1 C28 C33 C38 115.44(18) . . . . ?
K1 C28 C29 C30 59.04(16) . . . . ?
K1 C28 C29 C35 -125.67(18) . . . . ?
K1 C52 C53 C54 61.66(13) . . . . ?
K1 C52 C53 C62 -121.40(14) . . . . ?
K1 C52 C57 C56 -61.01(13) . . . . ?
K1 C52 C57 C59 126.77(14) . . . . ?
K1 C32 C33 C28 72.95(16) . . . . ?
K1 C32 C33 C38 -108.30(17) . . . . ?
K1 C32 C31 C30 -76.78(19) . . . . ?
K1 C53 C54 C55 66.18(15) . . . . ?
K1 C53 C62 C63 154.53(13) . . . . ?
K1 C53 C62 C61 31.68(19) . . . . ?
K1 C33 C38 C37 -30.42(19) . . . . ?
K1 C33 C38 C39 -154.50(13) . . . . ?
K1 C55 C54 C53 -73.02(15) . . . . ?
K1 C55 C56 C57 76.01(15) . . . . ?
K1 C30 C31 C32 72.57(18) . . . . ?
K1 C56 C57 C52 67.78(13) . . . . ?
K1 C56 C57 C59 -119.80(13) . . . . ?
K1 C57 C59 C60 -169.16(12) . . . . ?
K1 C57 C59 C58 -45.47(19) . . . . ?
P1 P2 C1 K1 -51.41(4) . . . . ?
P1 P2 C1 O1 -10.66(14) . . . . ?
P1 P2 C1 C2 169.54(10) . . . . ?
P2 P1 N1 Si2 140.10(6) . . . . ?
P2 P1 N1 Si1 -32.00(11) . . . . ?
P2 P1 C4 C5 -125.65(16) . . . . ?
P2 C1 C2 C3 157.35(13) . . . . ?
O1 C1 C2 C3 -22.5(2) . . . . ?
N5 C3 C2 C1 169.25(14) . . . . ?
N5 C16 C21 C23 13.3(3) . . . . ?
N5 C16 C21 C20 -169.81(17) . . . . ?
N5 C16 C17 C26 -9.7(3) . . . . ?
N5 C16 C17 C18 170.29(17) . . . . ?
N5 C13 C12 N4 23.76(17) . . . . ?
N2 C5 C4 P1 12.6(3) . . . . ?
N2 C14 C15 N3 21.53(18) . . . . ?
N2 C52 C53 K1 124.83(12) . . . . ?
N2 C52 C53 C54 -173.51(13) . . . . ?
N2 C52 C53 C62 3.4(2) . . . . ?
N2 C52 C57 K1 -124.39(13) . . . . ?
N2 C52 C57 C56 174.61(14) . . . . ?
N2 C52 C57 C59 2.4(2) . . . . ?
N4 C3 C2 C1 -12.4(3) . . . . ?
N4 C28 C33 K1 -120.17(14) . . . . ?
N4 C28 C33 C32 174.01(16) . . . . ?
N4 C28 C33 C38 -4.7(3) . . . . ?
N4 C28 C29 C30 -175.98(17) . . . . ?
N4 C28 C29 C35 -0.7(3) . . . . ?
N1 P1 C4 C5 123.00(16) . . . . ?
N3 C5 C4 P1 -165.69(14) . . . . ?
N3 C40 C45 C44 178.35(16) . . . . ?
N3 C40 C45 C47 -1.8(2) . . . . ?
N3 C40 C41 C42 -178.68(17) . . . . ?
N3 C40 C41 C50 4.3(3) . . . . ?
C3 N5 C16 C21 -84.0(2) . . . . ?
C3 N5 C16 C17 100.69(19) . . . . ?
C3 N5 C13 C12 -24.03(17) . . . . ?
C3 N4 C28 K1 46.41(19) . . . . ?
C3 N4 C28 C33 132.73(17) . . . . ?
C3 N4 C28 C29 -54.4(2) . . . . ?
C3 N4 C12 C13 -17.16(17) . . . . ?
C5 N2 C14 C15 -20.21(18) . . . . ?
C5 N2 C52 K1 -38.9(2) . . . . ?
C5 N2 C52 C53 -132.18(16) . . . . ?
C5 N2 C52 C57 54.9(2) . . . . ?
C5 N3 C40 C45 84.9(2) . . . . ?
C5 N3 C40 C41 -95.2(2) . . . . ?
C5 N3 C15 C14 -17.3(2) . . . . ?
C4 P1 N1 Si2 -116.26(8) . . . . ?
C4 P1 N1 Si1 71.65(11) . . . . ?
C16 N5 C3 N4 166.49(13) . . . . ?
C16 N5 C3 C2 -14.8(2) . . . . ?
C16 N5 C13 C12 -178.66(14) . . . . ?
C16 C21 C23 C22 -120.82(19) . . . . ?
C16 C21 C23 C24 114.75(19) . . . . ?
C16 C21 C20 C19 -1.9(3) . . . . ?
C16 C17 C26 C25 83.7(2) . . . . ?
C16 C17 C26 C27 -151.4(2) . . . . ?
C16 C17 C18 C19 1.1(3) . . . . ?
C13 N5 C3 N4 13.90(16) . . . . ?
C13 N5 C3 C2 -167.42(14) . . . . ?
C13 N5 C16 C21 66.6(2) . . . . ?
C13 N5 C16 C17 -108.70(18) . . . . ?
C14 N2 C5 N3 9.86(18) . . . . ?
C14 N2 C5 C4 -168.68(17) . . . . ?
C14 N2 C52 K1 166.90(11) . . . . ?
C14 N2 C52 C53 73.64(18) . . . . ?
C14 N2 C52 C57 -99.33(18) . . . . ?
C28 N4 C3 N5 141.52(14) . . . . ?
C28 N4 C3 C2 -37.1(2) . . . . ?
C28 N4 C12 C13 -160.09(14) . . . . ?
C28 C33 C38 C37 -129.46(19) . . . . ?
C28 C33 C38 C39 106.5(2) . . . . ?
C28 C29 C30 K1 -61.90(16) . . . . ?
C28 C29 C30 C31 2.9(3) . . . . ?
C28 C29 C35 C34 -115.8(2) . . . . ?
C28 C29 C35 C36 120.3(2) . . . . ?
C52 N2 C5 N3 -146.21(15) . . . . ?
C52 N2 C5 C4 35.2(3) . . . . ?
C52 N2 C14 C15 138.17(15) . . . . ?
C52 C53 C54 K1 -66.97(13) . . . . ?
C52 C53 C54 C55 -0.8(2) . . . . ?
C52 C53 C62 C63 -106.45(18) . . . . ?
C52 C53 C62 C61 130.70(17) . . . . ?
C52 C57 C59 C60 87.33(19) . . . . ?
C52 C57 C59 C58 -148.97(16) . . . . ?
C32 C33 C38 C37 51.8(2) . . . . ?
C32 C33 C38 C39 -72.3(2) . . . . ?
C53 C52 C57 K1 62.82(13) . . . . ?
C53 C52 C57 C56 1.8(2) . . . . ?
C53 C52 C57 C59 -170.41(14) . . . . ?
C21 C16 C17 C26 175.09(18) . . . . ?
C21 C16 C17 C18 -5.0(3) . . . . ?
C21 C20 C19 C18 -1.9(3) . . . . ?
C23 C21 C20 C19 175.12(19) . . . . ?
C33 C28 C29 C30 -3.4(3) . . . . ?
C33 C28 C29 C35 171.89(18) . . . . ?
C33 C32 C31 K1 74.62(18) . . . . ?
C33 C32 C31 C30 -2.2(3) . . . . ?
C55 C56 C57 K1 -69.68(15) . . . . ?
C55 C56 C57 C52 -1.9(2) . . . . ?
C55 C56 C57 C59 170.52(16) . . . . ?
C29 C28 C33 K1 67.01(17) . . . . ?
C29 C28 C33 C32 1.2(3) . . . . ?
C29 C28 C33 C38 -177.55(18) . . . . ?
C29 C30 C31 K1 -72.76(19) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C29 C35 C34 59.5(2) . . . . ?
C30 C29 C35 C36 -64.4(2) . . . . ?
C54 C53 C62 C63 70.5(2) . . . . ?
C54 C53 C62 C61 -52.4(2) . . . . ?
C54 C55 C56 K1 -75.35(15) . . . . ?
C54 C55 C56 C57 0.7(3) . . . . ?
C40 N3 C5 N2 -174.92(16) . . . . ?
C40 N3 C5 C4 3.7(3) . . . . ?
C40 N3 C15 C14 162.98(17) . . . . ?
C40 C45 C44 C43 0.7(3) . . . . ?
C40 C45 C47 C48 99.8(2) . . . . ?
C40 C45 C47 C46 -136.3(2) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C40 C41 C50 C49 105.3(2) . . . . ?
C40 C41 C50 C51 -130.2(2) . . . . ?
C17 C16 C21 C23 -171.57(17) . . . . ?
C17 C16 C21 C20 5.3(3) . . . . ?
C31 C32 C33 K1 -71.30(18) . . . . ?
C31 C32 C33 C28 1.7(3) . . . . ?
C31 C32 C33 C38 -179.59(19) . . . . ?
C12 N4 C3 N5 2.72(16) . . . . ?
C12 N4 C3 C2 -175.88(15) . . . . ?
C12 N4 C28 K1 -175.94(11) . . . . ?
C12 N4 C28 C33 -89.62(19) . . . . ?
C12 N4 C28 C29 83.2(2) . . . . ?
C56 C55 C54 K1 73.76(15) . . . . ?
C56 C55 C54 C53 0.7(3) . . . . ?
C56 C57 C59 C60 -84.7(2) . . . . ?
C56 C57 C59 C58 38.9(2) . . . . ?
C62 C53 C54 K1 115.99(13) . . . . ?
C62 C53 C54 C55 -177.82(16) . . . . ?
C35 C29 C30 K1 122.57(16) . . . . ?
C35 C29 C30 C31 -172.62(19) . . . . ?
C26 C17 C18 C19 -179.0(2) . . . . ?
C57 C52 C53 K1 -62.17(13) . . . . ?
C57 C52 C53 C54 -0.5(2) . . . . ?
C57 C52 C53 C62 176.43(14) . . . . ?
C15 N3 C5 N2 5.36(19) . . . . ?
C15 N3 C5 C4 -175.97(16) . . . . ?
C15 N3 C40 C45 -95.4(2) . . . . ?
C15 N3 C40 C41 84.5(2) . . . . ?
C10 Si1 N1 P1 84.83(11) . . . . ?
C10 Si1 N1 Si2 -85.68(13) . . . . ?
C45 C40 C41 C42 1.2(3) . . . . ?
C45 C40 C41 C50 -175.82(18) . . . . ?
C45 C44 C43 C42 0.4(3) . . . . ?
C11 Si1 N1 P1 -38.83(14) . . . . ?
C11 Si1 N1 Si2 150.66(11) . . . . ?
C41 C40 C45 C44 -1.5(3) . . . . ?
C41 C40 C45 C47 178.33(17) . . . . ?
C41 C42 C43 C44 -0.8(3) . . . . ?
C20 C21 C23 C22 62.3(2) . . . . ?
C20 C21 C23 C24 -62.1(2) . . . . ?
C20 C19 C18 C17 2.3(3) . . . . ?
C7 Si2 N1 P1 68.77(11) . . . . ?
C7 Si2 N1 Si1 -119.66(12) . . . . ?
C6 Si2 N1 P1 -53.06(10) . . . . ?
C6 Si2 N1 Si1 118.51(12) . . . . ?
C18 C17 C26 C25 -96.2(2) . . . . ?
C18 C17 C26 C27 28.6(3) . . . . ?
C44 C45 C47 C48 -80.4(2) . . . . ?
C44 C45 C47 C46 43.5(3) . . . . ?
C65 C64 C69 C68 -0.8(4) . . . . ?
C65 C64 C69 F3 175.7(3) . . . . ?
C65 C66 C67 C68 -1.1(4) . . . . ?
C42 C41 C50 C49 -71.6(3) . . . . ?
C42 C41 C50 C51 52.8(3) . . . . ?
C47 C45 C44 C43 -179.16(19) . . . . ?
C50 C41 C42 C43 177.0(2) . . . . ?
C64 C65 C66 C67 1.5(4) . . . . ?
C64 C69 C68 C67 1.2(4) . . . . ?
C64 C69 C68 F1 -174.2(3) . . . . ?
C9 Si1 N1 P1 -156.87(11) . . . . ?
C9 Si1 N1 Si2 32.62(15) . . . . ?
C8 Si2 N1 P1 -171.45(10) . . . . ?
C8 Si2 N1 Si1 0.12(16) . . . . ?
C66 C65 C64 C69 -0.6(4) . . . . ?
C66 C65 C64 F2 -178.8(6) . . . . ?
C66 C67 C68 C69 -0.3(4) . . . . ?
C66 C67 C68 F1 174.4(3) . . . . ?
F2 C64 C69 C68 177.9(5) . . . . ?
F3 C69 C68 C67 -175.5(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 -0.627 0.000 -0.648 761.1 173.0 ?
2 0.109 0.567 0.500 9.3 0.0 ?
3 0.215 0.468 0.978 11.9 0.0 ?
4 0.785 0.532 0.022 11.9 0.0 ?
5 0.891 0.433 0.500 9.3 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'
####################################################################### 
# 
# 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 2343830'
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             
;
2024-03-27 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_audit_creation_date             2024-02-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C114 H156 N8 O2 P4'
_chemical_formula_sum            'C114 H156 N8 O2 P4'
_chemical_formula_weight         1794.34
_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 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2950 0.4330 '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           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   27.6579(4)
_cell_length_b                   15.0908(2)
_cell_length_c                   57.5737(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.571(2)
_cell_angle_gamma                90
_cell_volume                     23820.6(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    57650
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      74.3780
_cell_measurement_theta_min      3.3460
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.828
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66513
_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 yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7776
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            110629
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.400
_diffrn_reflns_theta_min         3.224
_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 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00  50.00   0.50    2.04    --    0.00  38.00-180.00   58
  2  ω     -6.00  43.00   0.50    2.04    --    0.00  77.00 -30.00   98
  3  ω     50.00  89.00   0.50    2.04    --    0.00  77.00 -30.00   78
  4  ω    -44.00 -12.00   0.50    2.04    --    0.00 -57.00-150.00   64
  5  ω    -36.00   1.00   0.50    2.04    --    0.00 -57.00 -60.00   74
  6  ω    -17.00  72.00   0.50    2.04    --    0.00  38.00  30.00  178
  7  ω     29.00  87.00   0.50    2.04    --    0.00  38.00  90.00  116
  8  ω    -16.00  89.00   0.50    2.04    --    0.00  38.00-120.00  210
  9  ω      6.00 111.00   0.50    7.00    --   95.20 -30.00  30.00  210
 10  ω      6.00  32.00   0.50    7.00    --   95.20 -61.00  30.00   52
 11  ω     22.00 126.00   0.50    7.00    --   95.20 -82.00 -90.00  208
 12  ω     78.00 104.00   0.50    7.00    --   95.20 -82.00-150.00   52
 13  ω     46.00 118.00   0.50    7.00    --   95.20 -61.00  30.00  144
 14  ω     76.00 172.00   0.50    7.00    --   95.20  15.00 150.00  192
 15  ω      6.00  90.00   0.50    7.00    --   95.20 -61.00-180.00  168
 16  ω      6.00 118.00   0.50    7.00    --   95.20 -61.00 -90.00  224
 17  ω      6.00 109.00   0.50    7.00    --   95.20 -30.00 -60.00  206
 18  ω     84.00 110.00   0.50    7.00    --   95.20 -82.00  90.00   52
 19  ω     70.00 127.00   0.50    7.00    --   95.20 -82.00  30.00  114
 20  ω     97.00 123.00   0.50    7.00    --   95.20  30.00-120.00   52
 21  ω     90.00 115.00   0.50    7.00    --   95.20 -82.00 -30.00   50
 22  ω     27.00  97.00   0.50    7.00    --   95.20 -82.00-180.00  140
 23  ω      6.00  38.00   0.50    7.00    --   95.20 -82.00  30.00   64
 24  ω     93.00 119.00   0.50    7.00    --   95.20 -77.00  90.00   52
 25  ω    113.00 182.00   0.50    7.00    --   95.20   0.00  60.00  138
 26  ω     75.00 100.00   0.50    7.00    --   95.20 -82.00 120.00   50
 27  ω     18.00  43.00   0.50    7.00    --   95.20   0.00  60.00   50
;
_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      0.0302271000
_diffrn_orient_matrix_UB_12      0.0368091000
_diffrn_orient_matrix_UB_13      0.0536032000
_diffrn_orient_matrix_UB_21      -0.0355054000
_diffrn_orient_matrix_UB_22      0.0283335000
_diffrn_orient_matrix_UB_23      -0.0226309000
_diffrn_orient_matrix_UB_31      -0.0418020000
_diffrn_orient_matrix_UB_32      -0.0275078000
_diffrn_orient_matrix_UB_33      0.0099935000
_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                19847
_reflns_number_total             23738
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         23738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+18.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1423
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C35(H35), C46(H46), C49(H49), C58(H58),
 C61(H61), C72(H72), C76(H76), C83(H83), C87(H87), C98(H98), C101(H101),
 C110(H110), C113(H113)
1.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C37(H37A,H37B), C38(H38A,H38B), C63(H63A,
 H63B), C64(H64A,H64B), C89(H89A,H89B), C90(H90A,H90B)
1.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9), C15(H15), C16(H16), C17(H17), C27(H27),
 C28(H28), C29(H29), C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55),
  C67(H67), C68(H68), C69(H69), C79(H79), C80(H80), C81(H81), C93(H93),
 C94(H94), C96(H96), C105(H105), C106(H106), C107(H107)
1.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C),
 C50(H50A,H50B,H50C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C),
 C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C97(H97A,H97B,H97C), C99(H99A,H99B,
 H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F), C109(H10G,H10H,H10I),
 C111(H11C,H11D,H11E), C112(H11F,H11G,H11H), C114(H11I,H11J,H11K)
;
_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 0.34529(2) 0.96210(3) 0.11599(2) 0.02369(9) Uani 1 1 d . . . . .
P2 P 0.26533(2) 0.93082(3) 0.11188(2) 0.02317(9) Uani 1 1 d . . . . .
P3 P 0.33111(2) 1.03545(3) 0.14857(2) 0.02269(9) Uani 1 1 d . . . . .
P4 P 0.27222(2) 0.93437(3) 0.15040(2) 0.02272(9) Uani 1 1 d . . . . .
O1 O 0.28193(5) 0.80329(8) 0.08293(2) 0.0356(3) Uani 1 1 d . . . . .
O2 O 0.23397(4) 1.04124(8) 0.17890(2) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.40663(5) 0.97954(10) 0.07114(3) 0.0309(3) Uani 1 1 d . . . . .
N2 N 0.35344(5) 1.07627(10) 0.05322(3) 0.0327(3) Uani 1 1 d . . . . .
N3 N 0.25632(5) 0.61599(9) 0.08992(2) 0.0282(3) Uani 1 1 d . . . . .
N4 N 0.26415(5) 0.58544(9) 0.12811(2) 0.0270(3) Uani 1 1 d . . . . .
N5 N 0.40519(5) 1.00035(9) 0.21329(2) 0.0253(3) Uani 1 1 d . . . . .
N6 N 0.37759(4) 1.12888(9) 0.19692(2) 0.0237(3) Uani 1 1 d . . . . .
N7 N 0.13344(4) 1.10364(9) 0.17070(2) 0.0254(3) Uani 1 1 d . . . . .
N8 N 0.10934(4) 1.12213(9) 0.13249(2) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.26897(5) 0.81177(11) 0.10258(3) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.25808(6) 0.74177(11) 0.11769(3) 0.0268(3) Uani 1 1 d . . . . .
H2 H 0.2496 0.7571 0.1326 0.032 Uiso 1 1 calc R U . . .
C3 C 0.25908(5) 0.65333(11) 0.11194(3) 0.0258(3) Uani 1 1 d . . . . .
C4 C 0.34533(6) 1.04514(11) 0.09385(3) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.3291 1.0996 0.0958 0.031 Uiso 1 1 calc R U . . .
C5 C 0.36743(6) 1.03427(11) 0.07431(3) 0.0269(3) Uani 1 1 d . . . . .
C6 C 0.22385(5) 1.01078(11) 0.15887(3) 0.0242(3) Uani 1 1 d . . . . .
C7 C 0.18112(5) 1.02955(11) 0.14294(3) 0.0255(3) Uani 1 1 d . . . . .
H7 H 0.1784 1.0049 0.1276 0.031 Uiso 1 1 calc R U . . .
C8 C 0.14348(5) 1.08183(10) 0.14868(3) 0.0239(3) Uani 1 1 d . . . . .
C9 C 0.37636(5) 0.99626(11) 0.17163(3) 0.0243(3) Uani 1 1 d . . . . .
H9 H 0.3940 0.9438 0.1692 0.029 Uiso 1 1 calc R U . . .
C10 C 0.38589(5) 1.03963(10) 0.19231(3) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.25532(7) 0.51886(12) 0.09182(3) 0.0361(4) Uani 1 1 d . . . . .
H11A H 0.2755 0.4907 0.0809 0.043 Uiso 1 1 calc R U . . .
H11B H 0.2216 0.4959 0.0886 0.043 Uiso 1 1 calc R U . . .
C12 C 0.27664(6) 0.50314(12) 0.11711(3) 0.0329(4) Uani 1 1 d . . . . .
H12A H 0.2614 0.4514 0.1238 0.039 Uiso 1 1 calc R U . . .
H12B H 0.3124 0.4944 0.1187 0.039 Uiso 1 1 calc R U . . .
C13 C 0.27250(6) 0.59393(11) 0.15316(3) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.23511(6) 0.56547(12) 0.16567(3) 0.0324(4) Uani 1 1 d . . . . .
C15 C 0.24351(7) 0.56818(14) 0.19001(4) 0.0425(5) Uani 1 1 d . . . . .
H15 H 0.2187 0.5493 0.1988 0.051 Uiso 1 1 calc R U . . .
C16 C 0.28730(8) 0.59787(16) 0.20151(4) 0.0489(5) Uani 1 1 d . . . . .
H16 H 0.2925 0.5991 0.2181 0.059 Uiso 1 1 calc R U . . .
C17 C 0.32356(7) 0.62572(14) 0.18901(4) 0.0440(5) Uani 1 1 d . . . . .
H17 H 0.3535 0.6464 0.1972 0.053 Uiso 1 1 calc R U . . .
C18 C 0.31746(6) 0.62437(12) 0.16460(3) 0.0328(4) Uani 1 1 d . . . . .
C19 C 0.40174(8) 0.59030(16) 0.15564(5) 0.0589(6) Uani 1 1 d . . . . .
H19A H 0.4145 0.5890 0.1723 0.088 Uiso 1 1 calc R U . . .
H19B H 0.4275 0.6099 0.1466 0.088 Uiso 1 1 calc R U . . .
H19C H 0.3908 0.5308 0.1505 0.088 Uiso 1 1 calc R U . . .
C20 C 0.35875(6) 0.65461(12) 0.15163(4) 0.0360(4) Uani 1 1 d . . . . .
H20 H 0.3465 0.6552 0.1345 0.043 Uiso 1 1 calc R U . . .
C21 C 0.37495(7) 0.74855(14) 0.15889(4) 0.0487(5) Uani 1 1 d . . . . .
H21A H 0.3469 0.7886 0.1563 0.073 Uiso 1 1 calc R U . . .
H21B H 0.4000 0.7682 0.1495 0.073 Uiso 1 1 calc R U . . .
H21C H 0.3884 0.7490 0.1755 0.073 Uiso 1 1 calc R U . . .
C22 C 0.16335(9) 0.45843(18) 0.16422(5) 0.0630(7) Uani 1 1 d . . . . .
H22A H 0.1565 0.4735 0.1800 0.095 Uiso 1 1 calc R U . . .
H22B H 0.1864 0.4089 0.1651 0.095 Uiso 1 1 calc R U . . .
H22C H 0.1330 0.4414 0.1545 0.095 Uiso 1 1 calc R U . . .
C23 C 0.18544(6) 0.53857(13) 0.15335(4) 0.0397(4) Uani 1 1 d . . . . .
H23 H 0.1893 0.5230 0.1368 0.048 Uiso 1 1 calc R U . . .
C24 C 0.15178(8) 0.61919(18) 0.15267(5) 0.0652(7) Uani 1 1 d . . . . .
H24A H 0.1209 0.6060 0.1428 0.098 Uiso 1 1 calc R U . . .
H24B H 0.1675 0.6700 0.1461 0.098 Uiso 1 1 calc R U . . .
H24C H 0.1454 0.6333 0.1686 0.098 Uiso 1 1 calc R U . . .
C25 C 0.22837(6) 0.65085(11) 0.06890(3) 0.0301(4) Uani 1 1 d . . . . .
C26 C 0.17808(7) 0.66609(13) 0.06810(3) 0.0377(4) Uani 1 1 d . . . . .
C27 C 0.15224(7) 0.69204(15) 0.04673(4) 0.0493(5) Uani 1 1 d . . . . .
H27 H 0.1185 0.7051 0.0459 0.059 Uiso 1 1 calc R U . . .
C28 C 0.17455(8) 0.69915(16) 0.02675(4) 0.0518(5) Uani 1 1 d . . . . .
H28 H 0.1560 0.7157 0.0123 0.062 Uiso 1 1 calc R U . . .
C29 C 0.22376(8) 0.68219(14) 0.02774(4) 0.0439(5) Uani 1 1 d . . . . .
H29 H 0.2389 0.6865 0.0139 0.053 Uiso 1 1 calc R U . . .
C30 C 0.25158(7) 0.65888(12) 0.04878(3) 0.0340(4) Uani 1 1 d . . . . .
C31 C 0.33061(8) 0.72084(16) 0.03864(4) 0.0497(5) Uani 1 1 d . . . . .
H31A H 0.3177 0.7264 0.0220 0.075 Uiso 1 1 calc R U . . .
H31B H 0.3659 0.7103 0.0402 0.075 Uiso 1 1 calc R U . . .
H31C H 0.3242 0.7756 0.0469 0.075 Uiso 1 1 calc R U . . .
C32 C 0.30582(7) 0.64317(14) 0.04932(3) 0.0398(4) Uani 1 1 d . . . . .
H32 H 0.3206 0.6371 0.0661 0.048 Uiso 1 1 calc R U . . .
C33 C 0.31580(10) 0.55727(16) 0.03648(5) 0.0597(6) Uani 1 1 d . . . . .
H33A H 0.2983 0.5081 0.0427 0.090 Uiso 1 1 calc R U . . .
H33B H 0.3509 0.5448 0.0388 0.090 Uiso 1 1 calc R U . . .
H33C H 0.3046 0.5640 0.0197 0.090 Uiso 1 1 calc R U . . .
C34 C 0.12641(8) 0.74068(18) 0.09512(5) 0.0605(6) Uani 1 1 d . . . . .
H34A H 0.1518 0.7855 0.0990 0.091 Uiso 1 1 calc R U . . .
H34B H 0.1088 0.7312 0.1086 0.091 Uiso 1 1 calc R U . . .
H34C H 0.1035 0.7611 0.0817 0.091 Uiso 1 1 calc R U . . .
C35 C 0.14979(7) 0.65391(14) 0.08884(4) 0.0428(5) Uani 1 1 d . . . . .
H35 H 0.1734 0.6353 0.1026 0.051 Uiso 1 1 calc R U . . .
C36 C 0.11133(8) 0.58089(19) 0.08403(5) 0.0635(7) Uani 1 1 d . . . . .
H36A H 0.0867 0.5990 0.0711 0.095 Uiso 1 1 calc R U . . .
H36B H 0.0956 0.5710 0.0981 0.095 Uiso 1 1 calc R U . . .
H36C H 0.1270 0.5260 0.0798 0.095 Uiso 1 1 calc R U . . .
C37 C 0.38852(8) 1.06373(15) 0.03662(4) 0.0451(5) Uani 1 1 d . . . . .
H37A H 0.4103 1.1157 0.0363 0.054 Uiso 1 1 calc R U . . .
H37B H 0.3719 1.0524 0.0206 0.054 Uiso 1 1 calc R U . . .
C38 C 0.41652(7) 0.98233(15) 0.04672(3) 0.0418(5) Uani 1 1 d . . . . .
H38A H 0.4045 0.9280 0.0382 0.050 Uiso 1 1 calc R U . . .
H38B H 0.4519 0.9887 0.0459 0.050 Uiso 1 1 calc R U . . .
C39 C 0.30992(6) 1.12691(13) 0.04722(3) 0.0332(4) Uani 1 1 d . . . . .
C40 C 0.31316(7) 1.21960(13) 0.04741(3) 0.0384(4) Uani 1 1 d . . . . .
C41 C 0.27167(8) 1.26776(14) 0.03874(4) 0.0435(5) Uani 1 1 d . . . . .
H41 H 0.2734 1.3306 0.0381 0.052 Uiso 1 1 calc R U . . .
C42 C 0.22838(7) 1.22593(14) 0.03106(3) 0.0433(5) Uani 1 1 d . . . . .
H42 H 0.2007 1.2598 0.0249 0.052 Uiso 1 1 calc R U . . .
C43 C 0.22499(7) 1.13489(14) 0.03229(3) 0.0404(4) Uani 1 1 d . . . . .
H43 H 0.1945 1.1070 0.0276 0.048 Uiso 1 1 calc R U . . .
C44 C 0.26557(7) 1.08273(13) 0.04035(3) 0.0360(4) Uani 1 1 d . . . . .
C45 C 0.21169(8) 0.95081(17) 0.04711(5) 0.0604(6) Uani 1 1 d . . . . .
H45A H 0.2040 0.9816 0.0612 0.091 Uiso 1 1 calc R U . . .
H45B H 0.2129 0.8868 0.0500 0.091 Uiso 1 1 calc R U . . .
H45C H 0.1865 0.9638 0.0339 0.091 Uiso 1 1 calc R U . . .
C46 C 0.26121(7) 0.98239(14) 0.04124(4) 0.0449(5) Uani 1 1 d . . . . .
H46 H 0.2866 0.9608 0.0540 0.054 Uiso 1 1 calc R U . . .
C47 C 0.27251(12) 0.94169(18) 0.01837(5) 0.0738(8) Uani 1 1 d . . . . .
H47A H 0.2487 0.9626 0.0054 0.111 Uiso 1 1 calc R U . . .
H47B H 0.2708 0.8770 0.0194 0.111 Uiso 1 1 calc R U . . .
H47C H 0.3054 0.9593 0.0156 0.111 Uiso 1 1 calc R U . . .
C48 C 0.35064(9) 1.32571(18) 0.07807(5) 0.0616(6) Uani 1 1 d . . . . .
H48A H 0.3267 1.3717 0.0727 0.092 Uiso 1 1 calc R U . . .
H48B H 0.3813 1.3536 0.0848 0.092 Uiso 1 1 calc R U . . .
H48C H 0.3381 1.2893 0.0900 0.092 Uiso 1 1 calc R U . . .
C49 C 0.35962(8) 1.26729(14) 0.05735(4) 0.0465(5) Uani 1 1 d . . . . .
H49 H 0.3842 1.2213 0.0633 0.056 Uiso 1 1 calc R U . . .
C50 C 0.38115(10) 1.32159(18) 0.03869(5) 0.0680(7) Uani 1 1 d . . . . .
H50A H 0.3884 1.2823 0.0261 0.102 Uiso 1 1 calc R U . . .
H50B H 0.4112 1.3506 0.0458 0.102 Uiso 1 1 calc R U . . .
H50C H 0.3576 1.3666 0.0323 0.102 Uiso 1 1 calc R U . . .
C51 C 0.44507(6) 0.96061(13) 0.08968(3) 0.0332(4) Uani 1 1 d . . . . .
C52 C 0.47451(6) 1.02942(14) 0.09985(3) 0.0395(4) Uani 1 1 d . . . . .
C53 C 0.51015(7) 1.00807(18) 0.11855(4) 0.0499(6) Uani 1 1 d . . . . .
H53 H 0.5304 1.0536 0.1259 0.060 Uiso 1 1 calc R U . . .
C54 C 0.51645(7) 0.92232(18) 0.12644(4) 0.0541(6) Uani 1 1 d . . . . .
H54 H 0.5397 0.9097 0.1397 0.065 Uiso 1 1 calc R U . . .
C55 C 0.48921(7) 0.85462(17) 0.11527(4) 0.0499(5) Uani 1 1 d . . . . .
H55 H 0.4949 0.7953 0.1205 0.060 Uiso 1 1 calc R U . . .
C56 C 0.45341(6) 0.87201(13) 0.09640(3) 0.0374(4) Uani 1 1 d . . . . .
C57 C 0.46133(9) 0.75633(18) 0.06687(5) 0.0647(7) Uani 1 1 d . . . . .
H57A H 0.4701 0.8014 0.0559 0.097 Uiso 1 1 calc R U . . .
H57B H 0.4448 0.7069 0.0581 0.097 Uiso 1 1 calc R U . . .
H57C H 0.4909 0.7346 0.0764 0.097 Uiso 1 1 calc R U . . .
C58 C 0.42715(7) 0.79721(14) 0.08286(4) 0.0461(5) Uani 1 1 d . . . . .
H58 H 0.3985 0.8229 0.0726 0.055 Uiso 1 1 calc R U . . .
C59 C 0.40800(9) 0.72729(17) 0.09849(5) 0.0631(7) Uani 1 1 d . . . . .
H59A H 0.4353 0.7020 0.1090 0.095 Uiso 1 1 calc R U . . .
H59B H 0.3915 0.6802 0.0887 0.095 Uiso 1 1 calc R U . . .
H59C H 0.3848 0.7548 0.1078 0.095 Uiso 1 1 calc R U . . .
C60 C 0.45557(10) 1.18706(17) 0.10984(5) 0.0656(7) Uani 1 1 d . . . . .
H60A H 0.4813 1.1880 0.1233 0.098 Uiso 1 1 calc R U . . .
H60B H 0.4250 1.1668 0.1150 0.098 Uiso 1 1 calc R U . . .
H60C H 0.4511 1.2468 0.1033 0.098 Uiso 1 1 calc R U . . .
C61 C 0.47005(8) 1.12395(15) 0.09117(4) 0.0491(5) Uani 1 1 d . . . . .
H61 H 0.4434 1.1255 0.0776 0.059 Uiso 1 1 calc R U . . .
C62 C 0.51693(11) 1.1555(2) 0.08224(6) 0.0876(10) Uani 1 1 d . . . . .
H62A H 0.5124 1.2162 0.0763 0.131 Uiso 1 1 calc R U . . .
H62B H 0.5244 1.1164 0.0696 0.131 Uiso 1 1 calc R U . . .
H62C H 0.5439 1.1540 0.0951 0.131 Uiso 1 1 calc R U . . .
C63 C 0.08954(7) 1.15984(13) 0.16907(3) 0.0383(4) Uani 1 1 d . . . . .
H63A H 0.0953 1.2127 0.1793 0.046 Uiso 1 1 calc R U . . .
H63B H 0.0615 1.1264 0.1736 0.046 Uiso 1 1 calc R U . . .
C64 C 0.08060(6) 1.18593(13) 0.14371(3) 0.0355(4) Uani 1 1 d . . . . .
H64A H 0.0456 1.1814 0.1375 0.043 Uiso 1 1 calc R U . . .
H64B H 0.0918 1.2472 0.1414 0.043 Uiso 1 1 calc R U . . .
C65 C 0.10623(6) 1.12070(11) 0.10741(3) 0.0285(4) Uani 1 1 d . . . . .
C66 C 0.06713(6) 1.07348(12) 0.09505(3) 0.0347(4) Uani 1 1 d . . . . .
C67 C 0.06105(8) 1.07773(15) 0.07074(4) 0.0481(5) Uani 1 1 d . . . . .
H67 H 0.0349 1.0462 0.0621 0.058 Uiso 1 1 calc R U . . .
C68 C 0.09212(8) 1.12674(17) 0.05890(4) 0.0539(6) Uani 1 1 d . . . . .
H68 H 0.0871 1.1293 0.0423 0.065 Uiso 1 1 calc R U . . .
C69 C 0.13051(7) 1.17205(15) 0.07126(4) 0.0448(5) Uani 1 1 d . . . . .
H69 H 0.1521 1.2048 0.0630 0.054 Uiso 1 1 calc R U . . .
C70 C 0.13830(6) 1.17081(12) 0.09573(3) 0.0330(4) Uani 1 1 d . . . . .
C71 C 0.16830(9) 1.32314(16) 0.10574(5) 0.0616(7) Uani 1 1 d . . . . .
H71A H 0.1940 1.3573 0.1151 0.092 Uiso 1 1 calc R U . . .
H71B H 0.1369 1.3355 0.1112 0.092 Uiso 1 1 calc R U . . .
H71C H 0.1666 1.3401 0.0892 0.092 Uiso 1 1 calc R U . . .
C72 C 0.17965(6) 1.22464(13) 0.10835(3) 0.0371(4) Uani 1 1 d . . . . .
H72 H 0.1825 1.2096 0.1254 0.045 Uiso 1 1 calc R U . . .
C73 C 0.22811(8) 1.2010(2) 0.09973(4) 0.0616(7) Uani 1 1 d . . . . .
H73A H 0.2261 1.2142 0.0830 0.092 Uiso 1 1 calc R U . . .
H73B H 0.2348 1.1378 0.1023 0.092 Uiso 1 1 calc R U . . .
H73C H 0.2544 1.2359 0.1084 0.092 Uiso 1 1 calc R U . . .
C74 C -0.02045(8) 1.03188(19) 0.09883(5) 0.0645(7) Uani 1 1 d . . . . .
H74A H -0.0282 1.0942 0.1013 0.097 Uiso 1 1 calc R U . . .
H74B H -0.0405 0.9940 0.1076 0.097 Uiso 1 1 calc R U . . .
H74C H -0.0272 1.0179 0.0821 0.097 Uiso 1 1 calc R U . . .
C75 C 0.04677(9) 0.91852(15) 0.10427(5) 0.0609(6) Uani 1 1 d . . . . .
H75A H 0.0408 0.9029 0.0876 0.091 Uiso 1 1 calc R U . . .
H75B H 0.0267 0.8810 0.1131 0.091 Uiso 1 1 calc R U . . .
H75C H 0.0813 0.9093 0.1101 0.091 Uiso 1 1 calc R U . . .
C76 C 0.03359(6) 1.01535(13) 0.10738(4) 0.0392(4) Uani 1 1 d . . . . .
H76 H 0.0395 1.0294 0.1245 0.047 Uiso 1 1 calc R U . . .
C77 C 0.13976(5) 1.04562(11) 0.19095(3) 0.0276(3) Uani 1 1 d . . . . .
C78 C 0.11776(6) 0.96184(12) 0.18992(3) 0.0325(4) Uani 1 1 d . . . . .
C79 C 0.12125(7) 0.91205(14) 0.21059(4) 0.0442(5) Uani 1 1 d . . . . .
H79 H 0.1076 0.8542 0.2101 0.053 Uiso 1 1 calc R U . . .
C80 C 0.14399(7) 0.94484(15) 0.23153(4) 0.0455(5) Uani 1 1 d . . . . .
H80 H 0.1453 0.9104 0.2454 0.055 Uiso 1 1 calc R U . . .
C81 C 0.16490(6) 1.02776(14) 0.23225(3) 0.0397(4) Uani 1 1 d . . . . .
H81 H 0.1805 1.0501 0.2468 0.048 Uiso 1 1 calc R U . . .
C82 C 0.16373(6) 1.07961(12) 0.21214(3) 0.0308(4) Uani 1 1 d . . . . .
C83 C 0.18913(6) 1.16853(12) 0.21380(3) 0.0333(4) Uani 1 1 d . . . . .
H83 H 0.1908 1.1905 0.1975 0.040 Uiso 1 1 calc R U . . .
C84 C 0.24129(6) 1.15902(14) 0.22629(3) 0.0396(4) Uani 1 1 d . . . . .
H84A H 0.2584 1.2157 0.2258 0.059 Uiso 1 1 calc R U . . .
H84B H 0.2585 1.1134 0.2185 0.059 Uiso 1 1 calc R U . . .
H84C H 0.2403 1.1419 0.2427 0.059 Uiso 1 1 calc R U . . .
C85 C 0.16087(8) 1.23679(15) 0.22651(4) 0.0497(5) Uani 1 1 d . . . . .
H85A H 0.1609 1.2186 0.2429 0.075 Uiso 1 1 calc R U . . .
H85B H 0.1272 1.2404 0.2188 0.075 Uiso 1 1 calc R U . . .
H85C H 0.1765 1.2949 0.2260 0.075 Uiso 1 1 calc R U . . .
C86 C 0.11107(9) 0.83327(15) 0.16201(5) 0.0536(6) Uani 1 1 d . . . . .
H86A H 0.1453 0.8413 0.1597 0.080 Uiso 1 1 calc R U . . .
H86B H 0.0926 0.8097 0.1476 0.080 Uiso 1 1 calc R U . . .
H86C H 0.1092 0.7916 0.1749 0.080 Uiso 1 1 calc R U . . .
C87 C 0.08958(6) 0.92227(13) 0.16794(4) 0.0363(4) Uani 1 1 d . . . . .
H87 H 0.0925 0.9638 0.1546 0.044 Uiso 1 1 calc R U . . .
C88 C 0.03534(7) 0.91293(17) 0.17046(5) 0.0544(6) Uani 1 1 d . . . . .
H88A H 0.0317 0.8753 0.1840 0.082 Uiso 1 1 calc R U . . .
H88B H 0.0181 0.8860 0.1562 0.082 Uiso 1 1 calc R U . . .
H88C H 0.0215 0.9716 0.1728 0.082 Uiso 1 1 calc R U . . .
C89 C 0.41179(6) 1.06430(11) 0.23263(3) 0.0293(4) Uani 1 1 d . . . . .
H89A H 0.4466 1.0794 0.2370 0.035 Uiso 1 1 calc R U . . .
H89B H 0.3985 1.0412 0.2466 0.035 Uiso 1 1 calc R U . . .
C90 C 0.38266(6) 1.14418(12) 0.22226(3) 0.0285(3) Uani 1 1 d . . . . .
H90A H 0.3503 1.1469 0.2278 0.034 Uiso 1 1 calc R U . . .
H90B H 0.4004 1.2001 0.2265 0.034 Uiso 1 1 calc R U . . .
C91 C 0.39071(6) 1.19912(11) 0.18211(3) 0.0265(3) Uani 1 1 d . . . . .
C92 C 0.43964(6) 1.21011(11) 0.17846(3) 0.0313(4) Uani 1 1 d . . . . .
C93 C 0.45056(7) 1.27964(13) 0.16407(4) 0.0413(5) Uani 1 1 d . . . . .
H93 H 0.4833 1.2879 0.1612 0.050 Uiso 1 1 calc R U . . .
C94 C 0.41504(8) 1.33654(13) 0.15399(4) 0.0456(5) Uani 1 1 d . . . . .
H94 H 0.4231 1.3820 0.1437 0.055 Uiso 1 1 calc R U . . .
C95 C 0.35465(6) 1.25976(12) 0.17320(3) 0.0309(4) Uani 1 1 d . . . . .
C96 C 0.36765(7) 1.32772(13) 0.15875(4) 0.0406(4) Uani 1 1 d . . . . .
H96 H 0.3435 1.3685 0.1521 0.049 Uiso 1 1 calc R U . . .
C97 C 0.26393(7) 1.25462(15) 0.15898(4) 0.0457(5) Uani 1 1 d . . . . .
H97A H 0.2320 1.2464 0.1643 0.069 Uiso 1 1 calc R U . . .
H97B H 0.2702 1.2056 0.1486 0.069 Uiso 1 1 calc R U . . .
H97C H 0.2641 1.3107 0.1504 0.069 Uiso 1 1 calc R U . . .
C98 C 0.30346(6) 1.25651(12) 0.18005(3) 0.0344(4) Uani 1 1 d . . . . .
H98 H 0.3006 1.2009 0.1892 0.041 Uiso 1 1 calc R U . . .
C99 C 0.29599(8) 1.33477(14) 0.19594(4) 0.0466(5) Uani 1 1 d . . . . .
H99A H 0.3010 1.3902 0.1877 0.070 Uiso 1 1 calc R U . . .
H99B H 0.3194 1.3311 0.2102 0.070 Uiso 1 1 calc R U . . .
H99C H 0.2627 1.3333 0.2001 0.070 Uiso 1 1 calc R U . . .
C100 C 0.51297(7) 1.11505(15) 0.17343(4) 0.0460(5) Uani 1 1 d . . . . .
H10A H 0.5287 1.1635 0.1659 0.069 Uiso 1 1 calc R U . . .
H10B H 0.4929 1.0801 0.1615 0.069 Uiso 1 1 calc R U . . .
H10C H 0.5380 1.0770 0.1819 0.069 Uiso 1 1 calc R U . . .
C101 C 0.48082(6) 1.15343(13) 0.19058(3) 0.0350(4) Uani 1 1 d . . . . .
H101 H 0.4656 1.1024 0.1980 0.042 Uiso 1 1 calc R U . . .
C102 C 0.51117(7) 1.20539(15) 0.21035(4) 0.0477(5) Uani 1 1 d . . . . .
H10D H 0.5373 1.1674 0.2180 0.071 Uiso 1 1 calc R U . . .
H10E H 0.4901 1.2243 0.2219 0.071 Uiso 1 1 calc R U . . .
H10F H 0.5255 1.2576 0.2038 0.071 Uiso 1 1 calc R U . . .
C103 C 0.40650(5) 0.90739(11) 0.21829(3) 0.0259(3) Uani 1 1 d . . . . .
C104 C 0.44839(6) 0.85848(11) 0.21509(3) 0.0272(3) Uani 1 1 d . . . . .
C105 C 0.45213(6) 0.77214(12) 0.22355(3) 0.0335(4) Uani 1 1 d . . . . .
H105 H 0.4803 0.7381 0.2217 0.040 Uiso 1 1 calc R U . . .
C106 C 0.41546(7) 0.73489(13) 0.23461(3) 0.0378(4) Uani 1 1 d . . . . .
H106 H 0.4193 0.6769 0.2410 0.045 Uiso 1 1 calc R U . . .
C107 C 0.37327(6) 0.78204(12) 0.23634(3) 0.0361(4) Uani 1 1 d . . . . .
H107 H 0.3477 0.7550 0.2433 0.043 Uiso 1 1 calc R U . . .
C108 C 0.36752(6) 0.86837(12) 0.22802(3) 0.0305(4) Uani 1 1 d . . . . .
C109 C 0.27681(7) 0.86493(16) 0.21601(4) 0.0482(5) Uani 1 1 d . . . . .
H10G H 0.2722 0.8096 0.2243 0.072 Uiso 1 1 calc R U . . .
H10H H 0.2838 0.8515 0.2001 0.072 Uiso 1 1 calc R U . . .
H10I H 0.2470 0.9007 0.2151 0.072 Uiso 1 1 calc R U . . .
C110 C 0.31944(6) 0.91660(13) 0.22917(4) 0.0376(4) Uani 1 1 d . . . . .
H110 H 0.3212 0.9752 0.2212 0.045 Uiso 1 1 calc R U . . .
C111 C 0.31058(8) 0.93400(17) 0.25448(4) 0.0536(6) Uani 1 1 d . . . . .
H11C H 0.2806 0.9685 0.2545 0.080 Uiso 1 1 calc R U . . .
H11D H 0.3381 0.9672 0.2627 0.080 Uiso 1 1 calc R U . . .
H11E H 0.3074 0.8774 0.2625 0.080 Uiso 1 1 calc R U . . .
C112 C 0.52794(7) 0.93959(16) 0.22133(4) 0.0471(5) Uani 1 1 d . . . . .
H11F H 0.5423 0.8934 0.2321 0.071 Uiso 1 1 calc R U . . .
H11G H 0.5131 0.9852 0.2302 0.071 Uiso 1 1 calc R U . . .
H11H H 0.5535 0.9664 0.2133 0.071 Uiso 1 1 calc R U . . .
C113 C 0.48936(6) 0.89900(12) 0.20340(3) 0.0300(4) Uani 1 1 d . . . . .
H113 H 0.4750 0.9477 0.1929 0.036 Uiso 1 1 calc R U . . .
C114 C 0.51277(8) 0.83244(16) 0.18829(4) 0.0549(6) Uani 1 1 d . . . . .
H11I H 0.5366 0.8630 0.1799 0.082 Uiso 1 1 calc R U . . .
H11J H 0.4875 0.8056 0.1769 0.082 Uiso 1 1 calc R U . . .
H11K H 0.5293 0.7861 0.1983 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2431(5) . ?
P1 P3 2.2563(6) . ?
P1 C4 1.7877(17) . ?
P2 P4 2.2018(6) . ?
P2 C1 1.8811(17) . ?
P3 P4 2.2441(5) . ?
P3 C9 1.8002(15) . ?
P4 C6 1.8784(16) . ?
O1 C1 1.238(2) . ?
O2 C6 1.239(2) . ?
N1 C5 1.394(2) . ?
N1 C38 1.468(2) . ?
N1 C51 1.432(2) . ?
N2 C5 1.379(2) . ?
N2 C37 1.461(2) . ?
N2 C39 1.429(2) . ?
N3 C3 1.380(2) . ?
N3 C11 1.470(2) . ?
N3 C25 1.447(2) . ?
N4 C3 1.379(2) . ?
N4 C12 1.456(2) . ?
N4 C13 1.436(2) . ?
N5 C10 1.387(2) . ?
N5 C89 1.467(2) . ?
N5 C103 1.432(2) . ?
N6 C10 1.397(2) . ?
N6 C90 1.466(2) . ?
N6 C91 1.437(2) . ?
N7 C8 1.373(2) . ?
N7 C63 1.474(2) . ?
N7 C77 1.450(2) . ?
N8 C8 1.378(2) . ?
N8 C64 1.453(2) . ?
N8 C65 1.436(2) . ?
C1 C2 1.426(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.359(2) . ?
C6 C7 1.426(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.354(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.403(2) . ?
C13 C18 1.405(2) . ?
C14 C15 1.390(3) . ?
C14 C23 1.516(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C20 1.515(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.529(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.528(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.526(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.404(2) . ?
C25 C30 1.401(3) . ?
C26 C27 1.395(3) . ?
C26 C35 1.523(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(3) . ?
C30 C32 1.515(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.527(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.525(3) . ?
C35 H35 1.0000 . ?
C35 C36 1.531(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.526(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.401(3) . ?
C39 C44 1.406(3) . ?
C40 C41 1.394(3) . ?
C40 C49 1.518(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(3) . ?
C44 C46 1.520(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.529(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.522(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 C49 1.530(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.533(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.399(3) . ?
C51 C56 1.403(3) . ?
C52 C53 1.399(3) . ?
C52 C61 1.511(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(3) . ?
C56 C58 1.504(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.533(3) . ?
C58 H58 1.0000 . ?
C58 C59 1.526(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C61 1.528(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.532(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.501(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.408(2) . ?
C65 C70 1.403(2) . ?
C66 C67 1.389(3) . ?
C66 C76 1.519(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.380(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.397(3) . ?
C70 C72 1.509(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C72 1.523(3) . ?
C72 H72 1.0000 . ?
C72 C73 1.531(3) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C76 1.531(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C76 1.522(3) . ?
C76 H76 1.0000 . ?
C77 C78 1.401(2) . ?
C77 C82 1.406(2) . ?
C78 C79 1.400(3) . ?
C78 C87 1.519(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.376(3) . ?
C80 H80 0.9500 . ?
C80 C81 1.377(3) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(3) . ?
C82 C83 1.512(3) . ?
C83 H83 1.0000 . ?
C83 C84 1.532(2) . ?
C83 C85 1.536(3) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.526(3) . ?
C87 H87 1.0000 . ?
C87 C88 1.532(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.527(2) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.407(2) . ?
C91 C95 1.400(2) . ?
C92 C93 1.395(3) . ?
C92 C101 1.519(2) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(3) . ?
C94 H94 0.9500 . ?
C94 C96 1.380(3) . ?
C95 C96 1.397(2) . ?
C95 C98 1.520(2) . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.523(3) . ?
C98 H98 1.0000 . ?
C98 C99 1.525(3) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C100 C101 1.527(3) . ?
C101 H101 1.0000 . ?
C101 C102 1.537(3) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 C104 1.406(2) . ?
C103 C108 1.408(2) . ?
C104 C105 1.390(2) . ?
C104 C113 1.520(2) . ?
C105 H105 0.9500 . ?
C105 C106 1.386(3) . ?
C106 H106 0.9500 . ?
C106 C107 1.382(3) . ?
C107 H107 0.9500 . ?
C107 C108 1.390(2) . ?
C108 C110 1.525(2) . ?
C109 H10G 0.9800 . ?
C109 H10H 0.9800 . ?
C109 H10I 0.9800 . ?
C109 C110 1.529(3) . ?
C110 H110 1.0000 . ?
C110 C111 1.532(3) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
C112 C113 1.513(2) . ?
C113 H113 1.0000 . ?
C113 C114 1.527(3) . ?
C114 H11I 0.9800 . ?
C114 H11J 0.9800 . ?
C114 H11K 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
P2 P1 P3 85.075(19) . . ?
C4 P1 P2 99.53(5) . . ?
C4 P1 P3 105.40(6) . . ?
P4 P2 P1 86.284(19) . . ?
C1 P2 P1 98.17(5) . . ?
C1 P2 P4 108.01(6) . . ?
P4 P3 P1 84.97(2) . . ?
C9 P3 P1 105.78(6) . . ?
C9 P3 P4 100.39(5) . . ?
P2 P4 P3 86.34(2) . . ?
C6 P4 P2 107.83(5) . . ?
C6 P4 P3 98.11(5) . . ?
C5 N1 C38 110.77(14) . . ?
C5 N1 C51 122.31(14) . . ?
C51 N1 C38 120.36(14) . . ?
C5 N2 C37 112.52(14) . . ?
C5 N2 C39 126.04(14) . . ?
C39 N2 C37 121.45(15) . . ?
C3 N3 C11 109.77(14) . . ?
C3 N3 C25 125.36(14) . . ?
C25 N3 C11 114.29(13) . . ?
C3 N4 C12 110.43(14) . . ?
C3 N4 C13 126.90(14) . . ?
C13 N4 C12 119.79(14) . . ?
C10 N5 C89 112.01(13) . . ?
C10 N5 C103 126.19(13) . . ?
C103 N5 C89 119.65(13) . . ?
C10 N6 C90 110.13(13) . . ?
C10 N6 C91 122.55(13) . . ?
C91 N6 C90 118.43(13) . . ?
C8 N7 C63 110.14(13) . . ?
C8 N7 C77 125.46(14) . . ?
C77 N7 C63 114.18(13) . . ?
C8 N8 C64 110.99(13) . . ?
C8 N8 C65 128.22(13) . . ?
C65 N8 C64 119.56(13) . . ?
O1 C1 P2 113.07(12) . . ?
O1 C1 C2 126.23(16) . . ?
C2 C1 P2 120.69(12) . . ?
C1 C2 H2 118.0 . . ?
C3 C2 C1 124.01(16) . . ?
C3 C2 H2 118.0 . . ?
N4 C3 N3 107.76(14) . . ?
C2 C3 N3 128.05(15) . . ?
C2 C3 N4 124.17(15) . . ?
P1 C4 H4 118.4 . . ?
C5 C4 P1 123.25(13) . . ?
C5 C4 H4 118.4 . . ?
N2 C5 N1 106.85(14) . . ?
C4 C5 N1 128.49(15) . . ?
C4 C5 N2 124.65(15) . . ?
O2 C6 P4 112.84(11) . . ?
O2 C6 C7 126.26(15) . . ?
C7 C6 P4 120.90(12) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.17(15) . . ?
C8 C7 H7 118.4 . . ?
N7 C8 N8 108.34(13) . . ?
N7 C8 C7 127.48(15) . . ?
N8 C8 C7 124.18(15) . . ?
P3 C9 H9 119.1 . . ?
C10 C9 P3 121.71(12) . . ?
C10 C9 H9 119.1 . . ?
N5 C10 N6 107.50(13) . . ?
C9 C10 N5 124.54(15) . . ?
C9 C10 N6 127.95(14) . . ?
N3 C11 H11A 111.2 . . ?
N3 C11 H11B 111.2 . . ?
N3 C11 C12 102.62(14) . . ?
H11A C11 H11B 109.2 . . ?
C12 C11 H11A 111.2 . . ?
C12 C11 H11B 111.2 . . ?
N4 C12 C11 101.51(14) . . ?
N4 C12 H12A 111.5 . . ?
N4 C12 H12B 111.5 . . ?
C11 C12 H12A 111.5 . . ?
C11 C12 H12B 111.5 . . ?
H12A C12 H12B 109.3 . . ?
C14 C13 N4 117.15(14) . . ?
C14 C13 C18 121.73(16) . . ?
C18 C13 N4 121.00(15) . . ?
C13 C14 C23 121.70(16) . . ?
C15 C14 C13 118.15(16) . . ?
C15 C14 C23 120.01(17) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.92(19) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.26(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.58(18) . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C20 123.05(16) . . ?
C17 C18 C13 117.36(17) . . ?
C17 C18 C20 119.59(16) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C18 C20 C19 110.86(16) . . ?
C18 C20 H20 108.1 . . ?
C18 C20 C21 110.94(17) . . ?
C19 C20 H20 108.1 . . ?
C21 C20 C19 110.69(16) . . ?
C21 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C14 C23 C22 114.04(18) . . ?
C14 C23 H23 107.7 . . ?
C14 C23 C24 108.06(17) . . ?
C22 C23 H23 107.7 . . ?
C22 C23 C24 111.46(19) . . ?
C24 C23 H23 107.7 . . ?
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 . . ?
C26 C25 N3 120.31(16) . . ?
C30 C25 N3 118.05(15) . . ?
C30 C25 C26 121.22(17) . . ?
C25 C26 C35 124.30(17) . . ?
C27 C26 C25 117.71(19) . . ?
C27 C26 C35 117.98(17) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.59(19) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.91(19) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C32 122.00(16) . . ?
C29 C30 C25 118.70(17) . . ?
C29 C30 C32 119.30(18) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
C30 C32 C31 111.56(17) . . ?
C30 C32 H32 108.1 . . ?
C30 C32 C33 111.27(18) . . ?
C31 C32 H32 108.1 . . ?
C31 C32 C33 109.59(17) . . ?
C33 C32 H32 108.1 . . ?
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 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C26 C35 C34 111.11(19) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C36 111.20(18) . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.77(18) . . ?
C36 C35 H35 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 111.4 . . ?
N2 C37 H37B 111.4 . . ?
N2 C37 C38 101.67(15) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
N1 C38 C37 103.82(15) . . ?
N1 C38 H38A 111.0 . . ?
N1 C38 H38B 111.0 . . ?
C37 C38 H38A 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 N2 118.73(17) . . ?
C40 C39 C44 121.87(17) . . ?
C44 C39 N2 119.35(17) . . ?
C39 C40 C49 121.76(17) . . ?
C41 C40 C39 117.96(18) . . ?
C41 C40 C49 120.26(18) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.13(19) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.21(18) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.3 . . ?
C42 C43 C44 121.37(19) . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C46 122.20(16) . . ?
C43 C44 C39 117.28(18) . . ?
C43 C44 C46 120.53(18) . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
C44 C46 C45 113.27(19) . . ?
C44 C46 H46 107.4 . . ?
C44 C46 C47 110.27(19) . . ?
C45 C46 H46 107.4 . . ?
C47 C46 C45 110.9(2) . . ?
C47 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
C40 C49 C48 110.56(18) . . ?
C40 C49 H49 107.7 . . ?
C40 C49 C50 112.13(19) . . ?
C48 C49 H49 107.7 . . ?
C48 C49 C50 110.9(2) . . ?
C50 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N1 119.84(17) . . ?
C52 C51 C56 121.76(17) . . ?
C56 C51 N1 118.34(17) . . ?
C51 C52 C61 123.00(18) . . ?
C53 C52 C51 117.6(2) . . ?
C53 C52 C61 119.37(19) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(2) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C58 121.46(17) . . ?
C55 C56 C51 117.94(19) . . ?
C55 C56 C58 120.49(19) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C56 C58 C57 108.64(18) . . ?
C56 C58 H58 107.8 . . ?
C56 C58 C59 113.3(2) . . ?
C57 C58 H58 107.8 . . ?
C59 C58 C57 111.4(2) . . ?
C59 C58 H58 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C52 C61 C60 111.9(2) . . ?
C52 C61 H61 107.4 . . ?
C52 C61 C62 111.6(2) . . ?
C60 C61 H61 107.4 . . ?
C60 C61 C62 110.7(2) . . ?
C62 C61 H61 107.4 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N7 C63 H63A 111.0 . . ?
N7 C63 H63B 111.0 . . ?
N7 C63 C64 103.99(14) . . ?
H63A C63 H63B 109.0 . . ?
C64 C63 H63A 111.0 . . ?
C64 C63 H63B 111.0 . . ?
N8 C64 C63 103.23(14) . . ?
N8 C64 H64A 111.1 . . ?
N8 C64 H64B 111.1 . . ?
C63 C64 H64A 111.1 . . ?
C63 C64 H64B 111.1 . . ?
H64A C64 H64B 109.1 . . ?
C66 C65 N8 117.17(15) . . ?
C70 C65 N8 121.07(15) . . ?
C70 C65 C66 121.53(16) . . ?
C65 C66 C76 122.13(17) . . ?
C67 C66 C65 117.98(18) . . ?
C67 C66 C76 119.82(17) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.47(19) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(2) . . ?
C69 C68 H68 120.1 . . ?
C68 C69 H69 119.3 . . ?
C68 C69 C70 121.3(2) . . ?
C70 C69 H69 119.3 . . ?
C65 C70 C72 123.13(16) . . ?
C69 C70 C65 117.85(17) . . ?
C69 C70 C72 119.00(17) . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
C70 C72 C71 110.16(16) . . ?
C70 C72 H72 107.9 . . ?
C70 C72 C73 111.01(17) . . ?
C71 C72 H72 107.9 . . ?
C71 C72 C73 111.92(19) . . ?
C73 C72 H72 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
C76 C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
C66 C76 C74 112.71(18) . . ?
C66 C76 C75 109.20(17) . . ?
C66 C76 H76 107.9 . . ?
C74 C76 H76 107.9 . . ?
C75 C76 C74 110.94(18) . . ?
C75 C76 H76 107.9 . . ?
C78 C77 N7 120.33(15) . . ?
C78 C77 C82 121.22(16) . . ?
C82 C77 N7 118.07(15) . . ?
C77 C78 C87 124.23(16) . . ?
C79 C78 C77 117.88(18) . . ?
C79 C78 C87 117.88(17) . . ?
C78 C79 H79 119.2 . . ?
C80 C79 C78 121.59(19) . . ?
C80 C79 H79 119.2 . . ?
C79 C80 H80 120.2 . . ?
C81 C80 C79 119.66(19) . . ?
C81 C80 H80 120.2 . . ?
C80 C81 H81 119.3 . . ?
C80 C81 C82 121.43(19) . . ?
C82 C81 H81 119.3 . . ?
C77 C82 C83 122.71(16) . . ?
C81 C82 C77 118.19(17) . . ?
C81 C82 C83 119.08(17) . . ?
C82 C83 H83 108.3 . . ?
C82 C83 C84 110.34(15) . . ?
C82 C83 C85 111.35(16) . . ?
C84 C83 H83 108.3 . . ?
C84 C83 C85 110.25(15) . . ?
C85 C83 H83 108.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C78 C87 C86 111.11(16) . . ?
C78 C87 H87 107.9 . . ?
C78 C87 C88 111.02(17) . . ?
C86 C87 H87 107.9 . . ?
C86 C87 C88 110.82(17) . . ?
C88 C87 H87 107.9 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N5 C89 H89A 111.3 . . ?
N5 C89 H89B 111.3 . . ?
N5 C89 C90 102.48(13) . . ?
H89A C89 H89B 109.2 . . ?
C90 C89 H89A 111.3 . . ?
C90 C89 H89B 111.3 . . ?
N6 C90 C89 103.95(13) . . ?
N6 C90 H90A 111.0 . . ?
N6 C90 H90B 111.0 . . ?
C89 C90 H90A 111.0 . . ?
C89 C90 H90B 111.0 . . ?
H90A C90 H90B 109.0 . . ?
C92 C91 N6 119.93(14) . . ?
C95 C91 N6 118.45(14) . . ?
C95 C91 C92 121.41(16) . . ?
C91 C92 C101 122.89(15) . . ?
C93 C92 C91 117.74(16) . . ?
C93 C92 C101 119.27(15) . . ?
C92 C93 H93 119.3 . . ?
C94 C93 C92 121.49(18) . . ?
C94 C93 H93 119.3 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C96 120.02(18) . . ?
C96 C94 H94 120.0 . . ?
C91 C95 C98 121.80(15) . . ?
C96 C95 C91 118.11(16) . . ?
C96 C95 C98 119.99(16) . . ?
C94 C96 C95 120.98(17) . . ?
C94 C96 H96 119.5 . . ?
C95 C96 H96 119.5 . . ?
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 . . ?
C95 C98 C97 112.94(16) . . ?
C95 C98 H98 107.8 . . ?
C95 C98 C99 109.58(15) . . ?
C97 C98 H98 107.8 . . ?
C97 C98 C99 110.66(16) . . ?
C99 C98 H98 107.8 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C101 C100 H10A 109.5 . . ?
C101 C100 H10B 109.5 . . ?
C101 C100 H10C 109.5 . . ?
C92 C101 C100 112.44(16) . . ?
C92 C101 H101 107.3 . . ?
C92 C101 C102 110.87(16) . . ?
C100 C101 H101 107.3 . . ?
C100 C101 C102 111.37(16) . . ?
C102 C101 H101 107.3 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C104 C103 N5 119.18(14) . . ?
C104 C103 C108 121.32(16) . . ?
C108 C103 N5 119.31(14) . . ?
C103 C104 C113 121.45(15) . . ?
C105 C104 C103 118.09(15) . . ?
C105 C104 C113 120.43(15) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 C104 121.06(16) . . ?
C106 C105 H105 119.5 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.03(17) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 119.4 . . ?
C106 C107 C108 121.15(17) . . ?
C108 C107 H107 119.4 . . ?
C103 C108 C110 122.38(16) . . ?
C107 C108 C103 118.06(16) . . ?
C107 C108 C110 119.55(16) . . ?
H10G C109 H10H 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C110 C109 H10G 109.5 . . ?
C110 C109 H10H 109.5 . . ?
C110 C109 H10I 109.5 . . ?
C108 C110 C109 110.81(17) . . ?
C108 C110 H110 107.8 . . ?
C108 C110 C111 111.89(16) . . ?
C109 C110 H110 107.8 . . ?
C109 C110 C111 110.43(16) . . ?
C111 C110 H110 107.8 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11D 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11F C112 H11G 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C113 C112 H11F 109.5 . . ?
C113 C112 H11G 109.5 . . ?
C113 C112 H11H 109.5 . . ?
C104 C113 H113 107.7 . . ?
C104 C113 C114 112.60(16) . . ?
C112 C113 C104 111.13(15) . . ?
C112 C113 H113 107.7 . . ?
C112 C113 C114 109.93(16) . . ?
C114 C113 H113 107.7 . . ?
C113 C114 H11I 109.5 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11I C114 H11J 109.5 . . ?
H11I C114 H11K 109.5 . . ?
H11J C114 H11K 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
P1 P2 C1 O1 -68.23(12) . . . . ?
P1 P2 C1 C2 110.90(12) . . . . ?
P1 P3 C9 C10 164.90(12) . . . . ?
P1 C4 C5 N1 -25.8(3) . . . . ?
P1 C4 C5 N2 152.78(14) . . . . ?
P2 P1 C4 C5 -114.44(14) . . . . ?
P2 P4 C6 O2 -156.91(11) . . . . ?
P2 P4 C6 C7 22.47(14) . . . . ?
P2 C1 C2 C3 178.78(12) . . . . ?
P3 P1 C4 C5 158.09(13) . . . . ?
P3 P4 C6 O2 -68.16(12) . . . . ?
P3 P4 C6 C7 111.22(13) . . . . ?
P3 C9 C10 N5 154.92(12) . . . . ?
P3 C9 C10 N6 -23.4(2) . . . . ?
P4 P2 C1 O1 -156.96(11) . . . . ?
P4 P2 C1 C2 22.17(13) . . . . ?
P4 P3 C9 C10 -107.44(13) . . . . ?
P4 C6 C7 C8 176.85(13) . . . . ?
O1 C1 C2 C3 -2.2(3) . . . . ?
O2 C6 C7 C8 -3.9(3) . . . . ?
N1 C51 C52 C53 177.27(16) . . . . ?
N1 C51 C52 C61 -4.1(3) . . . . ?
N1 C51 C56 C55 -176.71(16) . . . . ?
N1 C51 C56 C58 7.2(3) . . . . ?
N2 C37 C38 N1 -19.8(2) . . . . ?
N2 C39 C40 C41 172.17(16) . . . . ?
N2 C39 C40 C49 -9.7(3) . . . . ?
N2 C39 C44 C43 -173.45(16) . . . . ?
N2 C39 C44 C46 5.9(3) . . . . ?
N3 C11 C12 N4 26.77(17) . . . . ?
N3 C25 C26 C27 -174.28(17) . . . . ?
N3 C25 C26 C35 4.1(3) . . . . ?
N3 C25 C30 C29 172.43(16) . . . . ?
N3 C25 C30 C32 -7.7(3) . . . . ?
N4 C13 C14 C15 176.27(16) . . . . ?
N4 C13 C14 C23 -8.1(2) . . . . ?
N4 C13 C18 C17 -176.31(16) . . . . ?
N4 C13 C18 C20 3.3(3) . . . . ?
N5 C89 C90 N6 -18.68(16) . . . . ?
N5 C103 C104 C105 169.85(15) . . . . ?
N5 C103 C104 C113 -8.4(2) . . . . ?
N5 C103 C108 C107 -169.35(15) . . . . ?
N5 C103 C108 C110 12.1(2) . . . . ?
N6 C91 C92 C93 -179.57(16) . . . . ?
N6 C91 C92 C101 -3.3(3) . . . . ?
N6 C91 C95 C96 -179.79(16) . . . . ?
N6 C91 C95 C98 4.0(2) . . . . ?
N7 C63 C64 N8 17.15(19) . . . . ?
N7 C77 C78 C79 -174.12(15) . . . . ?
N7 C77 C78 C87 4.7(2) . . . . ?
N7 C77 C82 C81 172.70(15) . . . . ?
N7 C77 C82 C83 -8.9(2) . . . . ?
N8 C65 C66 C67 174.49(17) . . . . ?
N8 C65 C66 C76 -8.6(2) . . . . ?
N8 C65 C70 C69 -174.69(16) . . . . ?
N8 C65 C70 C72 3.8(3) . . . . ?
C1 C2 C3 N3 -20.3(3) . . . . ?
C1 C2 C3 N4 158.34(15) . . . . ?
C3 N3 C11 C12 -20.59(18) . . . . ?
C3 N3 C25 C26 -56.0(2) . . . . ?
C3 N3 C25 C30 131.36(17) . . . . ?
C3 N4 C12 C11 -25.84(17) . . . . ?
C3 N4 C13 C14 113.49(18) . . . . ?
C3 N4 C13 C18 -70.3(2) . . . . ?
C5 N1 C38 C37 15.2(2) . . . . ?
C5 N1 C51 C52 -62.3(2) . . . . ?
C5 N1 C51 C56 120.49(19) . . . . ?
C5 N2 C37 C38 19.6(2) . . . . ?
C5 N2 C39 C40 102.9(2) . . . . ?
C5 N2 C39 C44 -79.8(2) . . . . ?
C6 C7 C8 N7 -19.1(3) . . . . ?
C6 C7 C8 N8 160.24(16) . . . . ?
C8 N7 C63 C64 -12.0(2) . . . . ?
C8 N7 C77 C78 -54.4(2) . . . . ?
C8 N7 C77 C82 132.52(16) . . . . ?
C8 N8 C64 C63 -17.64(19) . . . . ?
C8 N8 C65 C66 110.82(18) . . . . ?
C8 N8 C65 C70 -74.7(2) . . . . ?
C10 N5 C89 C90 13.20(17) . . . . ?
C10 N5 C103 C104 94.21(19) . . . . ?
C10 N5 C103 C108 -90.7(2) . . . . ?
C10 N6 C90 C89 19.12(16) . . . . ?
C10 N6 C91 C92 -59.7(2) . . . . ?
C10 N6 C91 C95 125.55(17) . . . . ?
C11 N3 C3 N4 5.08(17) . . . . ?
C11 N3 C3 C2 -176.06(16) . . . . ?
C11 N3 C25 C26 84.9(2) . . . . ?
C11 N3 C25 C30 -87.81(19) . . . . ?
C12 N4 C3 N3 13.85(17) . . . . ?
C12 N4 C3 C2 -165.07(15) . . . . ?
C12 N4 C13 C14 -87.67(19) . . . . ?
C12 N4 C13 C18 88.5(2) . . . . ?
C13 N4 C3 N3 174.32(14) . . . . ?
C13 N4 C3 C2 -4.6(2) . . . . ?
C13 N4 C12 C11 172.10(14) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C13 C14 C23 C22 140.7(2) . . . . ?
C13 C14 C23 C24 -94.8(2) . . . . ?
C13 C18 C20 C19 -111.9(2) . . . . ?
C13 C18 C20 C21 124.72(19) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C13 C18 C20 179.32(17) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C14 C23 C22 -43.8(3) . . . . ?
C15 C14 C23 C24 80.8(2) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C16 C17 C18 C20 -179.19(19) . . . . ?
C17 C18 C20 C19 67.8(2) . . . . ?
C17 C18 C20 C21 -55.7(2) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C18 C13 C14 C23 175.76(17) . . . . ?
C23 C14 C15 C16 -175.77(19) . . . . ?
C25 N3 C3 N4 147.36(15) . . . . ?
C25 N3 C3 C2 -33.8(2) . . . . ?
C25 N3 C11 C12 -167.40(14) . . . . ?
C25 C26 C27 C28 2.6(3) . . . . ?
C25 C26 C35 C34 119.5(2) . . . . ?
C25 C26 C35 C36 -116.7(2) . . . . ?
C25 C30 C32 C31 -127.77(19) . . . . ?
C25 C30 C32 C33 109.5(2) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
C26 C25 C30 C32 179.69(17) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C26 C35 C34 -62.2(2) . . . . ?
C27 C26 C35 C36 61.7(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C25 1.5(3) . . . . ?
C28 C29 C30 C32 -178.36(19) . . . . ?
C29 C30 C32 C31 52.1(2) . . . . ?
C29 C30 C32 C33 -70.6(2) . . . . ?
C30 C25 C26 C27 -1.8(3) . . . . ?
C30 C25 C26 C35 176.56(18) . . . . ?
C35 C26 C27 C28 -175.9(2) . . . . ?
C37 N2 C5 N1 -10.9(2) . . . . ?
C37 N2 C5 C4 170.34(18) . . . . ?
C37 N2 C39 C40 -77.3(2) . . . . ?
C37 N2 C39 C44 100.0(2) . . . . ?
C38 N1 C5 N2 -3.4(2) . . . . ?
C38 N1 C5 C4 175.32(18) . . . . ?
C38 N1 C51 C52 86.7(2) . . . . ?
C38 N1 C51 C56 -90.5(2) . . . . ?
C39 N2 C5 N1 168.88(16) . . . . ?
C39 N2 C5 C4 -9.9(3) . . . . ?
C39 N2 C37 C38 -160.18(17) . . . . ?
C39 C40 C41 C42 2.4(3) . . . . ?
C39 C40 C49 C48 -118.5(2) . . . . ?
C39 C40 C49 C50 117.2(2) . . . . ?
C39 C44 C46 C45 146.50(19) . . . . ?
C39 C44 C46 C47 -88.5(2) . . . . ?
C40 C39 C44 C43 3.8(3) . . . . ?
C40 C39 C44 C46 -176.91(18) . . . . ?
C40 C41 C42 C43 1.4(3) . . . . ?
C41 C40 C49 C48 59.6(3) . . . . ?
C41 C40 C49 C50 -64.7(3) . . . . ?
C41 C42 C43 C44 -2.8(3) . . . . ?
C42 C43 C44 C39 0.2(3) . . . . ?
C42 C43 C44 C46 -179.13(19) . . . . ?
C43 C44 C46 C45 -34.2(3) . . . . ?
C43 C44 C46 C47 90.8(2) . . . . ?
C44 C39 C40 C41 -5.1(3) . . . . ?
C44 C39 C40 C49 173.08(18) . . . . ?
C49 C40 C41 C42 -175.75(19) . . . . ?
C51 N1 C5 N2 148.16(16) . . . . ?
C51 N1 C5 C4 -33.1(3) . . . . ?
C51 N1 C38 C37 -137.06(18) . . . . ?
C51 C52 C53 C54 0.9(3) . . . . ?
C51 C52 C61 C60 117.7(2) . . . . ?
C51 C52 C61 C62 -117.6(2) . . . . ?
C51 C56 C58 C57 100.2(2) . . . . ?
C51 C56 C58 C59 -135.46(19) . . . . ?
C52 C51 C56 C55 6.1(3) . . . . ?
C52 C51 C56 C58 -169.91(18) . . . . ?
C52 C53 C54 C55 3.2(3) . . . . ?
C53 C52 C61 C60 -63.7(2) . . . . ?
C53 C52 C61 C62 61.0(3) . . . . ?
C53 C54 C55 C56 -2.7(3) . . . . ?
C54 C55 C56 C51 -1.9(3) . . . . ?
C54 C55 C56 C58 174.17(19) . . . . ?
C55 C56 C58 C57 -75.8(2) . . . . ?
C55 C56 C58 C59 48.6(2) . . . . ?
C56 C51 C52 C53 -5.6(3) . . . . ?
C56 C51 C52 C61 173.01(18) . . . . ?
C61 C52 C53 C54 -177.80(19) . . . . ?
C63 N7 C8 N8 1.38(19) . . . . ?
C63 N7 C8 C7 -179.20(17) . . . . ?
C63 N7 C77 C78 87.11(19) . . . . ?
C63 N7 C77 C82 -85.93(18) . . . . ?
C64 N8 C8 N7 10.64(18) . . . . ?
C64 N8 C8 C7 -168.80(16) . . . . ?
C64 N8 C65 C66 -83.0(2) . . . . ?
C64 N8 C65 C70 91.45(19) . . . . ?
C65 N8 C8 N7 177.74(15) . . . . ?
C65 N8 C8 C7 -1.7(3) . . . . ?
C65 N8 C64 C63 173.99(15) . . . . ?
C65 C66 C67 C68 -0.1(3) . . . . ?
C65 C66 C76 C74 132.4(2) . . . . ?
C65 C66 C76 C75 -103.8(2) . . . . ?
C65 C70 C72 C71 -108.5(2) . . . . ?
C65 C70 C72 C73 126.9(2) . . . . ?
C66 C65 C70 C69 -0.4(3) . . . . ?
C66 C65 C70 C72 178.00(16) . . . . ?
C66 C67 C68 C69 0.7(4) . . . . ?
C67 C66 C76 C74 -50.7(3) . . . . ?
C67 C66 C76 C75 73.1(2) . . . . ?
C67 C68 C69 C70 -1.1(4) . . . . ?
C68 C69 C70 C65 1.0(3) . . . . ?
C68 C69 C70 C72 -177.5(2) . . . . ?
C69 C70 C72 C71 69.9(2) . . . . ?
C69 C70 C72 C73 -54.7(2) . . . . ?
C70 C65 C66 C67 0.0(3) . . . . ?
C70 C65 C66 C76 176.95(16) . . . . ?
C76 C66 C67 C68 -177.1(2) . . . . ?
C77 N7 C8 N8 144.21(14) . . . . ?
C77 N7 C8 C7 -36.4(2) . . . . ?
C77 N7 C63 C64 -159.39(15) . . . . ?
C77 C78 C79 C80 2.2(3) . . . . ?
C77 C78 C87 C86 123.13(19) . . . . ?
C77 C78 C87 C88 -113.1(2) . . . . ?
C77 C82 C83 C84 -128.64(17) . . . . ?
C77 C82 C83 C85 108.60(19) . . . . ?
C78 C77 C82 C81 -0.3(2) . . . . ?
C78 C77 C82 C83 178.18(15) . . . . ?
C78 C79 C80 C81 -1.5(3) . . . . ?
C79 C78 C87 C86 -58.1(2) . . . . ?
C79 C78 C87 C88 65.8(2) . . . . ?
C79 C80 C81 C82 -0.2(3) . . . . ?
C80 C81 C82 C77 1.0(3) . . . . ?
C80 C81 C82 C83 -177.46(17) . . . . ?
C81 C82 C83 C84 49.8(2) . . . . ?
C81 C82 C83 C85 -73.0(2) . . . . ?
C82 C77 C78 C79 -1.3(2) . . . . ?
C82 C77 C78 C87 177.50(15) . . . . ?
C87 C78 C79 C80 -176.67(18) . . . . ?
C89 N5 C10 N6 -1.81(17) . . . . ?
C89 N5 C10 C9 179.56(14) . . . . ?
C89 N5 C103 C104 -103.83(18) . . . . ?
C89 N5 C103 C108 71.23(19) . . . . ?
C90 N6 C10 N5 -11.33(16) . . . . ?
C90 N6 C10 C9 167.24(15) . . . . ?
C90 N6 C91 C92 84.37(19) . . . . ?
C90 N6 C91 C95 -90.37(18) . . . . ?
C91 N6 C10 N5 135.34(14) . . . . ?
C91 N6 C10 C9 -46.1(2) . . . . ?
C91 N6 C90 C89 -129.10(14) . . . . ?
C91 C92 C93 C94 0.9(3) . . . . ?
C91 C92 C101 C100 129.95(19) . . . . ?
C91 C92 C101 C102 -104.6(2) . . . . ?
C91 C95 C96 C94 -2.0(3) . . . . ?
C91 C95 C98 C97 -127.49(19) . . . . ?
C91 C95 C98 C99 108.65(19) . . . . ?
C92 C91 C95 C96 5.6(3) . . . . ?
C92 C91 C95 C98 -170.62(17) . . . . ?
C92 C93 C94 C96 2.5(3) . . . . ?
C93 C92 C101 C100 -53.9(2) . . . . ?
C93 C92 C101 C102 71.5(2) . . . . ?
C93 C94 C96 C95 -2.0(3) . . . . ?
C95 C91 C92 C93 -5.0(3) . . . . ?
C95 C91 C92 C101 171.25(17) . . . . ?
C96 C95 C98 C97 56.4(2) . . . . ?
C96 C95 C98 C99 -67.5(2) . . . . ?
C98 C95 C96 C94 174.22(19) . . . . ?
C101 C92 C93 C94 -175.50(19) . . . . ?
C103 N5 C10 N6 161.32(14) . . . . ?
C103 N5 C10 C9 -17.3(2) . . . . ?
C103 N5 C89 C90 -151.17(13) . . . . ?
C103 C104 C105 C106 0.6(3) . . . . ?
C103 C104 C113 C112 92.1(2) . . . . ?
C103 C104 C113 C114 -144.06(18) . . . . ?
C103 C108 C110 C109 121.05(19) . . . . ?
C103 C108 C110 C111 -115.2(2) . . . . ?
C104 C103 C108 C107 5.6(3) . . . . ?
C104 C103 C108 C110 -172.99(16) . . . . ?
C104 C105 C106 C107 3.3(3) . . . . ?
C105 C104 C113 C112 -86.1(2) . . . . ?
C105 C104 C113 C114 37.8(2) . . . . ?
C105 C106 C107 C108 -2.8(3) . . . . ?
C106 C107 C108 C103 -1.6(3) . . . . ?
C106 C107 C108 C110 177.02(18) . . . . ?
C107 C108 C110 C109 -57.5(2) . . . . ?
C107 C108 C110 C111 66.2(2) . . . . ?
C108 C103 C104 C105 -5.1(2) . . . . ?
C108 C103 C104 C113 176.68(15) . . . . ?
C113 C104 C105 C106 178.85(17) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 3.029
0 0 2 1.548
0 0 4 3.097

_platon_squeeze_details          
;
TITL exp_1981_a.res in P-1 New: I2/c
CELL   27.6579   15.0908   57.5737     90.00     97.57     90.00
SPGR I2/c
# Solvent Accessible Volume =      4067
# Electrons Found in S.A.V. =       801
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.169 0.433 0.041 !       4.92 eA-3
C102 0.115 0.454 0.027 !       3.85 eA-3
C103 0.539 0.134 0.008 !       3.74 eA-3
C104 0.591 0.146 0.018 !       3.67 eA-3
C105 0.922 0.059 0.221 !       3.17 eA-3
C106 0.517 0.198 0.005 !       2.81 eA-3
C107 0.535 0.821 0.007 !       2.78 eA-3
C108 0.467 0.476 0.214 !       2.45 eA-3
C109 0.993 0.950 0.016 !       2.19 eA-3
C110 0.499 0.518 0.242 !       2.17 eA-3
C111 0.032 0.964 0.013 !       1.72 eA-3
C112 0.430 0.501-0.001 !       1.66 eA-3
C113 0.951 0.985 0.008 !       1.57 eA-3
C114 0.467 0.503 0.001 !       1.52 eA-3
C115 0.980 0.046 0.246 !       1.50 eA-3
C116 0.561 0.561 0.015 !       1.46 eA-3
C117 0.007 0.051 0.234 !       1.35 eA-3
Q118 0.266 0.852 0.115 !       0.63 eA-3
Q119 0.790 0.517 0.114 !       0.57 eA-3
C120 0.671 0.990 0.038 !       0.57 eA-3
Q121 0.306 0.983 0.149 !       0.56 eA-3
Q122 0.274 1.000 0.149 !       0.55 eA-3
Q123 0.749 0.519 0.108 !       0.55 eA-3
C124 0.015 0.859 0.009 !       0.55 eA-3
Q125 0.828 0.390 0.151 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.006 0.000 683 149 ' '
2 0.000 0.046 0.250 237 50 ' '
3 0.000 0.860 0.500 683 149 ' '
4 0.000 0.954 0.750 237 50 ' '
5 0.172 0.724 0.198 37 0 ' '
6 0.172 0.276 0.698 36 0 ' '
7 0.128 0.983 0.412 10 0 ' '
8 0.128 0.017 0.912 11 0 ' '
9 0.328 0.776 0.302 36 0 ' '
10 0.328 0.224 0.802 37 0 ' '
11 0.500 0.063 0.500 683 149 ' '
12 0.500 0.934 1.000 683 149 ' '
13 0.371 0.517 0.088 10 0 ' '
14 0.500 0.454 0.250 237 50 ' '
15 0.371 0.483 0.588 10 0 ' '
16 0.500 0.546 0.750 237 50 ' '
17 0.672 0.776 0.198 36 0 ' '
18 0.672 0.224 0.698 37 0 ' '
19 0.628 0.517 0.412 11 0 ' '
20 0.628 0.483 0.912 10 0 ' '
21 0.828 0.724 0.302 37 0 ' '
22 0.828 0.276 0.802 36 0 ' '
23 0.871 0.983 0.088 10 0 ' '
24 0.871 0.017 0.588 10 0 ' '

_platon_squeeze_void_probe_radius 1.20

_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 7.736
_oxdiff_exptl_absorpt_empirical_full_min 0.304
