# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_E-2a
_database_code_depnum_ccdc_archive 'CCDC 2245822'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C58 H82 N4 P2), C5 H12'
_chemical_formula_sum            'C121 H176 N8 P4'
_chemical_formula_weight         1866.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8467(3)
_cell_length_b                   15.6202(4)
_cell_length_c                   18.4959(4)
_cell_angle_alpha                65.623(2)
_cell_angle_beta                 86.626(2)
_cell_angle_gamma                86.202(2)
_cell_volume                     2846.36(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18783
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.1460
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64061
_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 orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61291
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.963
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -56.00   0.50   50.00    --    0.00 -19.00 120.00   50
  2  ω    -20.00  18.00   0.50   50.00    --    0.00 -19.00 120.00   76
  3  ω    -71.00 -45.00   0.50   50.00    --    0.00 -82.00 120.00   52
  4  ω     27.00  88.00   0.50   50.00    --    0.00  77.00   0.00  122
  5  ω    -27.00  31.00   0.50   50.00    --    0.00  77.00  60.00  116
  6  ω     47.00  73.00   0.50   50.00    --    0.00  77.00  60.00   52
  7  ω    -28.00   3.00   0.50   50.00    --    0.00  77.00 120.00   62
  8  ω     19.00  89.00   0.50   50.00    --    0.00  77.00 120.00  140
  9  ω    -89.00 -58.00   0.50   50.00    --    0.00 -77.00  30.00   62
 10  ω    -55.00 -29.00   0.50   50.00    --    0.00 -77.00  30.00   52
 11  ω     13.00  45.00   0.50   50.00    --    0.00  38.00 -30.00   64
 12  ω     24.00  88.00   0.50   50.00    --    0.00  19.00  90.00  128
 13  ω    -28.00  -1.00   0.50   50.00    --    0.00  77.00-180.00   54
 14  ω    -40.00 -12.00   0.50   50.00    --    0.00 -77.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0458250000
_diffrn_orient_matrix_UB_12      0.0150783000
_diffrn_orient_matrix_UB_13      -0.0290741000
_diffrn_orient_matrix_UB_21      0.0146599000
_diffrn_orient_matrix_UB_22      0.0474463000
_diffrn_orient_matrix_UB_23      -0.0110402000
_diffrn_orient_matrix_UB_31      0.0445579000
_diffrn_orient_matrix_UB_32      -0.0034920000
_diffrn_orient_matrix_UB_33      -0.0284179000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11134
_reflns_number_total             14866
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         14866
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.030
_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)+(0.0717P)²+0.6042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1307
_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: C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5) C59(0.5) H59A(0.5)
 H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
 C62(0.5) H62A(0.5) H62B(0.5)
3.a Free rotating group:
 C63(C59,C60,C61,C62)
3.b Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C28(H28), C31(H31), C42(H42), C45(H45), C54(H54), C57(H57)
3.c Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C33(H33A,H33B), C34(H34A,H34B), C60(H60A,H60B),
 C61(H61A,H61B), C62(H62A,H62B)
3.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25), C37(H37),
 C38(H38), C39(H39), C49(H49), C50(H50), C51(H51)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C32(H32A,H32B,H32C), C6(H6A,H6B,H6C), C41(H41A,H41B,H41C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C63(H63A,
 H63B,H63C), C59(H59A,H59B,H59C)
;
_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 0.98000(4) 0.57092(2) 0.48069(2) 0.02251(9) Uani 1 1 d . . . . .
N1 N 0.80736(11) 0.74394(8) 0.46947(7) 0.0201(2) Uani 1 1 d . . . . .
N2 N 0.73241(10) 0.67953(8) 0.59559(6) 0.0190(2) Uani 1 1 d . . . . .
C1 C 0.85765(13) 0.57477(9) 0.54843(8) 0.0202(3) Uani 1 1 d . . . . .
C2 C 0.80374(12) 0.66078(9) 0.53754(8) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.81677(16) 0.48717(10) 0.61814(9) 0.0301(3) Uani 1 1 d . . . . .
H3A H 0.7962 0.4400 0.5991 0.045 Uiso 1 1 calc R U . . .
H3B H 0.7438 0.5030 0.6449 0.045 Uiso 1 1 calc R U . . .
H3C H 0.8838 0.4618 0.6556 0.045 Uiso 1 1 calc R U . . .
C7 C 0.67205(15) 0.77380(11) 0.56017(9) 0.0300(3) Uani 1 1 d . . . . .
H7A H 0.6773 0.8075 0.5949 0.036 Uiso 1 1 calc R U . . .
H7B H 0.5840 0.7703 0.5507 0.036 Uiso 1 1 calc R U . . .
C8 C 0.74403(17) 0.82200(11) 0.48279(9) 0.0333(4) Uani 1 1 d . . . . .
H8A H 0.6880 0.8588 0.4391 0.040 Uiso 1 1 calc R U . . .
H8B H 0.8041 0.8644 0.4874 0.040 Uiso 1 1 calc R U . . .
C9 C 0.82631(13) 0.75338(9) 0.38908(8) 0.0198(3) Uani 1 1 d . . . . .
C10 C 0.93135(13) 0.79948(10) 0.34605(8) 0.0215(3) Uani 1 1 d . . . . .
C11 C 0.94448(14) 0.81509(11) 0.26611(8) 0.0270(3) Uani 1 1 d . . . . .
H11 H 1.0141 0.8468 0.2356 0.032 Uiso 1 1 calc R U . . .
C12 C 0.85813(16) 0.78528(12) 0.23052(9) 0.0319(3) Uani 1 1 d . . . . .
H12 H 0.8686 0.7969 0.1760 0.038 Uiso 1 1 calc R U . . .
C13 C 0.75672(15) 0.73868(12) 0.27408(9) 0.0315(3) Uani 1 1 d . . . . .
H13 H 0.6988 0.7174 0.2493 0.038 Uiso 1 1 calc R U . . .
C14 C 0.73795(13) 0.72229(11) 0.35413(8) 0.0249(3) Uani 1 1 d . . . . .
C15 C 0.50542(19) 0.7260(2) 0.36165(16) 0.0767(9) Uani 1 1 d . . . . .
H15A H 0.4338 0.6918 0.3921 0.115 Uiso 1 1 calc R U . . .
H15B H 0.5037 0.7321 0.3068 0.115 Uiso 1 1 calc R U . . .
H15C H 0.5025 0.7887 0.3619 0.115 Uiso 1 1 calc R U . . .
C16 C 0.62401(15) 0.67206(14) 0.39924(10) 0.0373(4) Uani 1 1 d . . . . .
H16 H 0.6247 0.6691 0.4543 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6288(3) 0.57059(18) 0.40600(15) 0.0655(7) Uani 1 1 d . . . . .
H17A H 0.5550 0.5391 0.4355 0.098 Uiso 1 1 calc R U . . .
H17B H 0.7028 0.5366 0.4341 0.098 Uiso 1 1 calc R U . . .
H17C H 0.6317 0.5712 0.3527 0.098 Uiso 1 1 calc R U . . .
C18 C 1.01583(17) 0.93778(12) 0.36032(11) 0.0366(4) Uani 1 1 d . . . . .
H18A H 1.0775 0.9560 0.3873 0.055 Uiso 1 1 calc R U . . .
H18B H 0.9328 0.9548 0.3755 0.055 Uiso 1 1 calc R U . . .
H18C H 1.0293 0.9706 0.3027 0.055 Uiso 1 1 calc R U . . .
C19 C 1.02817(14) 0.83106(10) 0.38455(9) 0.0257(3) Uani 1 1 d . . . . .
H19 H 1.0133 0.7995 0.4434 0.031 Uiso 1 1 calc R U . . .
C20 C 1.15967(15) 0.80215(13) 0.36574(11) 0.0357(4) Uani 1 1 d . . . . .
H20A H 1.1802 0.8375 0.3092 0.054 Uiso 1 1 calc R U . . .
H20B H 1.1649 0.7346 0.3784 0.054 Uiso 1 1 calc R U . . .
H20C H 1.2181 0.8158 0.3976 0.054 Uiso 1 1 calc R U . . .
C21 C 0.76906(12) 0.64625(9) 0.67659(8) 0.0182(3) Uani 1 1 d . . . . .
C22 C 0.68083(13) 0.59967(10) 0.73692(8) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.71265(14) 0.57140(10) 0.81582(8) 0.0245(3) Uani 1 1 d . . . . .
H23 H 0.6542 0.5401 0.8572 0.029 Uiso 1 1 calc R U . . .
C24 C 0.82743(15) 0.58805(11) 0.83493(8) 0.0274(3) Uani 1 1 d . . . . .
H24 H 0.8475 0.5682 0.8889 0.033 Uiso 1 1 calc R U . . .
C25 C 0.91276(14) 0.63379(11) 0.77490(9) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.9915 0.6450 0.7884 0.032 Uiso 1 1 calc R U . . .
C26 C 0.88594(13) 0.66396(10) 0.69489(8) 0.0211(3) Uani 1 1 d . . . . .
C27 C 0.9975(2) 0.81456(15) 0.63362(13) 0.0485(5) Uani 1 1 d . . . . .
H27A H 1.0293 0.8051 0.6850 0.073 Uiso 1 1 calc R U . . .
H27B H 0.9175 0.8496 0.6260 0.073 Uiso 1 1 calc R U . . .
H27C H 1.0561 0.8502 0.5910 0.073 Uiso 1 1 calc R U . . .
C28 C 0.98135(13) 0.71897(11) 0.63170(9) 0.0263(3) Uani 1 1 d . . . . .
H28 H 0.9487 0.7310 0.5788 0.032 Uiso 1 1 calc R U . . .
C29 C 1.10448(16) 0.66294(16) 0.63968(12) 0.0481(5) Uani 1 1 d . . . . .
H29A H 1.1597 0.6969 0.5943 0.072 Uiso 1 1 calc R U . . .
H29B H 1.0902 0.6011 0.6409 0.072 Uiso 1 1 calc R U . . .
H29C H 1.1425 0.6549 0.6890 0.072 Uiso 1 1 calc R U . . .
C30 C 0.51559(18) 0.48148(15) 0.76555(12) 0.0446(4) Uani 1 1 d . . . . .
H30A H 0.5755 0.4384 0.7543 0.067 Uiso 1 1 calc R U . . .
H30B H 0.4332 0.4739 0.7505 0.067 Uiso 1 1 calc R U . . .
H30C H 0.5142 0.4671 0.8224 0.067 Uiso 1 1 calc R U . . .
C31 C 0.55296(14) 0.58307(12) 0.71790(9) 0.0295(3) Uani 1 1 d . . . . .
H31 H 0.5540 0.5957 0.6603 0.035 Uiso 1 1 calc R U . . .
C32 C 0.45773(16) 0.65290(17) 0.73136(13) 0.0486(5) Uani 1 1 d . . . . .
H32A H 0.4515 0.6398 0.7880 0.073 Uiso 1 1 calc R U . . .
H32B H 0.3769 0.6462 0.7137 0.073 Uiso 1 1 calc R U . . .
H32C H 0.4840 0.7173 0.7010 0.073 Uiso 1 1 calc R U . . .
P2 P 0.53985(3) 0.03661(2) 1.02683(2) 0.01852(8) Uani 1 1 d . . . . .
N3 N 0.58952(10) 0.22420(7) 1.04452(6) 0.0158(2) Uani 1 1 d . . . . .
N4 N 0.39975(10) 0.29151(7) 1.01038(7) 0.0160(2) Uani 1 1 d . . . . .
C4 C 0.44960(12) 0.14555(9) 0.99147(7) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.47898(11) 0.21469(9) 1.01410(7) 0.0145(2) Uani 1 1 d . . . . .
C6 C 0.33733(13) 0.16028(10) 0.94199(9) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.3592 0.1422 0.8979 0.034 Uiso 1 1 calc R U . . .
H6B H 0.3092 0.2267 0.9209 0.034 Uiso 1 1 calc R U . . .
H6C H 0.2710 0.1215 0.9752 0.034 Uiso 1 1 calc R U . . .
C33 C 0.46091(13) 0.34979(10) 1.04142(10) 0.0257(3) Uani 1 1 d . . . . .
H33A H 0.4277 0.3394 1.0953 0.031 Uiso 1 1 calc R U . . .
H33B H 0.4497 0.4174 1.0060 0.031 Uiso 1 1 calc R U . . .
C34 C 0.59516(13) 0.31758(10) 1.04356(10) 0.0241(3) Uani 1 1 d . . . . .
H34A H 0.6421 0.3598 0.9960 0.029 Uiso 1 1 calc R U . . .
H34B H 0.6337 0.3146 1.0918 0.029 Uiso 1 1 calc R U . . .
C35 C 0.26948(12) 0.28174(9) 1.03193(8) 0.0166(2) Uani 1 1 d . . . . .
C36 C 0.22761(13) 0.21078(9) 1.10408(8) 0.0201(3) Uani 1 1 d . . . . .
C37 C 0.10042(14) 0.20833(10) 1.12164(9) 0.0259(3) Uani 1 1 d . . . . .
H37 H 0.0701 0.1602 1.1693 0.031 Uiso 1 1 calc R U . . .
C38 C 0.01743(13) 0.27403(11) 1.07160(10) 0.0272(3) Uani 1 1 d . . . . .
H38 H -0.0686 0.2705 1.0848 0.033 Uiso 1 1 calc R U . . .
C39 C 0.06029(13) 0.34469(10) 1.00244(9) 0.0234(3) Uani 1 1 d . . . . .
H39 H 0.0033 0.3907 0.9689 0.028 Uiso 1 1 calc R U . . .
C40 C 0.18643(12) 0.34966(9) 0.98095(8) 0.0182(3) Uani 1 1 d . . . . .
C41 C 0.16369(16) 0.42906(12) 0.83230(9) 0.0315(3) Uani 1 1 d . . . . .
H41A H 0.1739 0.3666 0.8315 0.047 Uiso 1 1 calc R U . . .
H41B H 0.2001 0.4757 0.7833 0.047 Uiso 1 1 calc R U . . .
H41C H 0.0755 0.4453 0.8363 0.047 Uiso 1 1 calc R U . . .
C42 C 0.22877(13) 0.42834(10) 0.90391(8) 0.0222(3) Uani 1 1 d . . . . .
H42 H 0.3195 0.4175 0.8959 0.027 Uiso 1 1 calc R U . . .
C43 C 0.20844(16) 0.52386(11) 0.90881(10) 0.0321(3) Uani 1 1 d . . . . .
H43A H 0.1199 0.5364 0.9160 0.048 Uiso 1 1 calc R U . . .
H43B H 0.2400 0.5734 0.8596 0.048 Uiso 1 1 calc R U . . .
H43C H 0.2525 0.5229 0.9539 0.048 Uiso 1 1 calc R U . . .
C44 C 0.30363(18) 0.14880(13) 1.24370(10) 0.0384(4) Uani 1 1 d . . . . .
H44A H 0.2215 0.1314 1.2687 0.058 Uiso 1 1 calc R U . . .
H44B H 0.3167 0.2142 1.2340 0.058 Uiso 1 1 calc R U . . .
H44C H 0.3669 0.1073 1.2789 0.058 Uiso 1 1 calc R U . . .
C45 C 0.31269(14) 0.13858(10) 1.16446(8) 0.0246(3) Uani 1 1 d . . . . .
H45 H 0.3995 0.1507 1.1428 0.030 Uiso 1 1 calc R U . . .
C46 C 0.28568(17) 0.03816(11) 1.17678(11) 0.0376(4) Uani 1 1 d . . . . .
H46A H 0.3435 -0.0067 1.2145 0.056 Uiso 1 1 calc R U . . .
H46B H 0.2955 0.0325 1.1259 0.056 Uiso 1 1 calc R U . . .
H46C H 0.2008 0.0245 1.1978 0.056 Uiso 1 1 calc R U . . .
C47 C 0.70473(12) 0.17309(9) 1.04481(8) 0.0166(2) Uani 1 1 d . . . . .
C48 C 0.74916(12) 0.11085(9) 1.11919(8) 0.0198(3) Uani 1 1 d . . . . .
C49 C 0.86053(13) 0.06028(10) 1.12103(9) 0.0249(3) Uani 1 1 d . . . . .
H49 H 0.8919 0.0177 1.1706 0.030 Uiso 1 1 calc R U . . .
C50 C 0.92590(14) 0.07136(11) 1.05146(10) 0.0275(3) Uani 1 1 d . . . . .
H50 H 1.0009 0.0356 1.0535 0.033 Uiso 1 1 calc R U . . .
C51 C 0.88229(13) 0.13445(10) 0.97897(9) 0.0254(3) Uani 1 1 d . . . . .
H51 H 0.9287 0.1421 0.9317 0.030 Uiso 1 1 calc R U . . .
C52 C 0.77132(12) 0.18723(9) 0.97381(8) 0.0191(3) Uani 1 1 d . . . . .
C53 C 0.82412(15) 0.33289(12) 0.85365(10) 0.0333(3) Uani 1 1 d . . . . .
H53A H 0.9020 0.3034 0.8437 0.050 Uiso 1 1 calc R U . . .
H53B H 0.8382 0.3636 0.8890 0.050 Uiso 1 1 calc R U . . .
H53C H 0.7932 0.3799 0.8032 0.050 Uiso 1 1 calc R U . . .
C54 C 0.72871(13) 0.25761(10) 0.89278(8) 0.0223(3) Uani 1 1 d . . . . .
H54 H 0.6496 0.2896 0.9011 0.027 Uiso 1 1 calc R U . . .
C55 C 0.70374(17) 0.20919(13) 0.83806(10) 0.0350(4) Uani 1 1 d . . . . .
H55A H 0.6771 0.2566 0.7866 0.053 Uiso 1 1 calc R U . . .
H55B H 0.6387 0.1643 0.8624 0.053 Uiso 1 1 calc R U . . .
H55C H 0.7795 0.1758 0.8303 0.053 Uiso 1 1 calc R U . . .
C56 C 0.74952(18) 0.13728(14) 1.24436(10) 0.0388(4) Uani 1 1 d . . . . .
H56A H 0.7009 0.1307 1.2926 0.058 Uiso 1 1 calc R U . . .
H56B H 0.7633 0.2040 1.2121 0.058 Uiso 1 1 calc R U . . .
H56C H 0.8293 0.1026 1.2590 0.058 Uiso 1 1 calc R U . . .
C57 C 0.67899(14) 0.09749(11) 1.19641(8) 0.0265(3) Uani 1 1 d . . . . .
H57 H 0.5982 0.1341 1.1825 0.032 Uiso 1 1 calc R U . . .
C58 C 0.65077(18) -0.00574(13) 1.24595(10) 0.0399(4) Uani 1 1 d . . . . .
H58A H 0.7283 -0.0429 1.2630 0.060 Uiso 1 1 calc R U . . .
H58B H 0.6067 -0.0296 1.2138 0.060 Uiso 1 1 calc R U . . .
H58C H 0.5992 -0.0107 1.2927 0.060 Uiso 1 1 calc R U . . .
C63 C 0.6750(4) 1.0849(4) 0.5145(3) 0.108(3) Uani 0.5 1 d G . P A -1
H63A H 0.7176 1.1409 0.4782 0.161 Uiso 0.5 1 calc R U P A -1
H63B H 0.7363 1.0345 0.5420 0.161 Uiso 0.5 1 calc R U P A -1
H63C H 0.6241 1.1002 0.5535 0.161 Uiso 0.5 1 calc R U P A -1
C59 C 0.3001(4) 0.8976(4) 0.5222(3) 0.079(2) Uani 0.5 1 d G . P A -1
H59A H 0.2488 0.8804 0.4888 0.119 Uiso 0.5 1 calc R U P A -1
H59B H 0.2491 0.9331 0.5469 0.119 Uiso 0.5 1 calc R U P A -1
H59C H 0.3358 0.8404 0.5637 0.119 Uiso 0.5 1 calc R U P A -1
C60 C 0.4043(3) 0.9584(2) 0.47100(18) 0.0593(13) Uani 0.5 1 d G . P A -1
H60A H 0.3675 1.0143 0.4275 0.071 Uiso 0.5 1 calc R U P A -1
H60B H 0.4556 0.9219 0.4466 0.071 Uiso 0.5 1 calc R U P A -1
C61 C 0.4877(3) 0.9914(3) 0.51782(15) 0.0468(12) Uani 0.5 1 d G . P A -1
H61A H 0.4363 1.0279 0.5423 0.056 Uiso 0.5 1 calc R U P A -1
H61B H 0.5244 0.9355 0.5613 0.056 Uiso 0.5 1 calc R U P A -1
C62 C 0.5924(3) 1.0524(2) 0.4671(2) 0.0686(15) Uani 0.5 1 d G . P A -1
H62A H 0.6440 1.0160 0.4427 0.082 Uiso 0.5 1 calc R U P A -1
H62B H 0.5559 1.1084 0.4236 0.082 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P1 2.0520(7) 2_766 ?
P1 C1 1.7863(13) . ?
N1 C2 1.3874(17) . ?
N1 C8 1.4617(17) . ?
N1 C9 1.4359(16) . ?
N2 C2 1.4032(16) . ?
N2 C7 1.4672(18) . ?
N2 C21 1.4396(16) . ?
C1 C2 1.3689(18) . ?
C1 C3 1.5127(19) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.407(2) . ?
C9 C14 1.402(2) . ?
C10 C11 1.3957(19) . ?
C10 C19 1.517(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(2) . ?
C14 C16 1.518(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.525(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.535(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.536(2) . ?
C19 H19 1.0000 . ?
C19 C20 1.531(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.4095(19) . ?
C21 C26 1.4045(19) . ?
C22 C23 1.3969(19) . ?
C22 C31 1.515(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(2) . ?
C26 C28 1.524(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.530(2) . ?
C28 H28 1.0000 . ?
C28 C29 1.528(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.532(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.537(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
P2 P2 2.0515(7) 2_657 ?
P2 C4 1.7939(13) . ?
N3 C5 1.3959(16) . ?
N3 C34 1.4567(17) . ?
N3 C47 1.4367(16) . ?
N4 C5 1.4091(16) . ?
N4 C33 1.4678(17) . ?
N4 C35 1.4460(16) . ?
C4 C5 1.3701(18) . ?
C4 C6 1.5145(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.5061(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.4106(18) . ?
C35 C40 1.4049(18) . ?
C36 C37 1.3980(19) . ?
C36 C45 1.521(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.4002(18) . ?
C40 C42 1.5179(19) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.533(2) . ?
C42 H42 1.0000 . ?
C42 C43 1.533(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.535(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.535(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.4079(18) . ?
C47 C52 1.4019(18) . ?
C48 C49 1.3929(19) . ?
C48 C57 1.5197(19) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.3981(19) . ?
C52 C54 1.5240(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.532(2) . ?
C54 H54 1.0000 . ?
C54 C55 1.536(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C57 1.535(2) . ?
C57 H57 1.0000 . ?
C57 C58 1.532(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.5335 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.5333 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.5350 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.5347 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P1 102.12(5) . 2_766 ?
C2 N1 C8 111.42(11) . . ?
C2 N1 C9 126.94(11) . . ?
C9 N1 C8 118.09(11) . . ?
C2 N2 C7 110.12(11) . . ?
C2 N2 C21 122.68(11) . . ?
C21 N2 C7 117.27(11) . . ?
C2 C1 P1 117.96(10) . . ?
C2 C1 C3 120.01(12) . . ?
C3 C1 P1 121.98(10) . . ?
N1 C2 N2 107.47(11) . . ?
C1 C2 N1 127.86(12) . . ?
C1 C2 N2 124.67(12) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C7 H7A 111.0 . . ?
N2 C7 H7B 111.0 . . ?
N2 C7 C8 103.84(11) . . ?
H7A C7 H7B 109.0 . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
N1 C8 C7 103.54(12) . . ?
N1 C8 H8A 111.1 . . ?
N1 C8 H8B 111.1 . . ?
C7 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
H8A C8 H8B 109.0 . . ?
C10 C9 N1 117.90(12) . . ?
C14 C9 N1 120.15(12) . . ?
C14 C9 C10 121.84(12) . . ?
C9 C10 C19 121.68(12) . . ?
C11 C10 C9 117.76(13) . . ?
C11 C10 C19 120.55(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.24(14) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.17(14) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.04(15) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C16 122.95(13) . . ?
C13 C14 C9 117.93(14) . . ?
C13 C14 C16 119.12(14) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C14 C16 C15 111.52(17) . . ?
C14 C16 H16 107.6 . . ?
C14 C16 C17 110.54(16) . . ?
C15 C16 H16 107.6 . . ?
C15 C16 C17 111.6(2) . . ?
C17 C16 H16 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C10 C19 C18 111.13(13) . . ?
C10 C19 H19 107.7 . . ?
C10 C19 C20 112.20(13) . . ?
C18 C19 H19 107.7 . . ?
C20 C19 C18 110.33(13) . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 117.46(12) . . ?
C26 C21 N2 121.24(12) . . ?
C26 C21 C22 121.21(12) . . ?
C21 C22 C31 121.69(12) . . ?
C23 C22 C21 118.17(13) . . ?
C23 C22 C31 120.11(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.40(14) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.56(13) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.58(14) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C28 123.00(12) . . ?
C25 C26 C21 118.08(13) . . ?
C25 C26 C28 118.83(13) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C26 C28 C27 110.54(13) . . ?
C26 C28 H28 107.5 . . ?
C26 C28 C29 111.83(14) . . ?
C27 C28 H28 107.5 . . ?
C29 C28 C27 111.67(16) . . ?
C29 C28 H28 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C22 C31 C30 112.51(14) . . ?
C22 C31 H31 107.8 . . ?
C22 C31 C32 109.98(14) . . ?
C30 C31 H31 107.8 . . ?
C30 C31 C32 110.87(15) . . ?
C32 C31 H31 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 P2 P2 102.11(5) . 2_657 ?
C5 N3 C34 111.19(10) . . ?
C5 N3 C47 126.33(10) . . ?
C47 N3 C34 117.40(10) . . ?
C5 N4 C33 110.09(10) . . ?
C5 N4 C35 122.26(10) . . ?
C35 N4 C33 113.84(10) . . ?
C5 C4 P2 118.80(10) . . ?
C5 C4 C6 119.45(11) . . ?
C6 C4 P2 121.62(9) . . ?
N3 C5 N4 106.62(10) . . ?
C4 C5 N3 128.23(11) . . ?
C4 C5 N4 125.14(11) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C33 H33A 110.9 . . ?
N4 C33 H33B 110.9 . . ?
N4 C33 C34 104.22(11) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
N3 C34 C33 102.65(11) . . ?
N3 C34 H34A 111.2 . . ?
N3 C34 H34B 111.2 . . ?
C33 C34 H34A 111.2 . . ?
C33 C34 H34B 111.2 . . ?
H34A C34 H34B 109.1 . . ?
C36 C35 N4 121.41(12) . . ?
C40 C35 N4 117.44(11) . . ?
C40 C35 C36 121.00(12) . . ?
C35 C36 C45 123.94(12) . . ?
C37 C36 C35 117.75(13) . . ?
C37 C36 C45 118.30(12) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 C36 121.87(13) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.63(13) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 119.5 . . ?
C38 C39 C40 121.06(13) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C42 122.33(12) . . ?
C39 C40 C35 118.64(12) . . ?
C39 C40 C42 119.03(12) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C40 C42 C41 111.81(12) . . ?
C40 C42 H42 107.9 . . ?
C40 C42 C43 110.65(12) . . ?
C41 C42 H42 107.9 . . ?
C43 C42 C41 110.41(12) . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C36 C45 C44 111.28(12) . . ?
C36 C45 H45 107.8 . . ?
C36 C45 C46 111.17(13) . . ?
C44 C45 H45 107.8 . . ?
C46 C45 C44 110.90(13) . . ?
C46 C45 H45 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N3 117.24(11) . . ?
C52 C47 N3 120.96(12) . . ?
C52 C47 C48 121.77(12) . . ?
C47 C48 C57 121.89(12) . . ?
C49 C48 C47 118.32(13) . . ?
C49 C48 C57 119.78(13) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.73(13) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.17(13) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.3 . . ?
C50 C51 C52 121.40(13) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C54 122.97(12) . . ?
C51 C52 C47 117.55(13) . . ?
C51 C52 C54 119.48(12) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C52 C54 C53 110.32(12) . . ?
C52 C54 H54 108.0 . . ?
C52 C54 C55 111.91(12) . . ?
C53 C54 H54 108.0 . . ?
C53 C54 C55 110.53(13) . . ?
C55 C54 H54 108.0 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
C48 C57 C56 110.78(13) . . ?
C48 C57 H57 107.6 . . ?
C48 C57 C58 111.88(13) . . ?
C56 C57 H57 107.6 . . ?
C58 C57 C56 111.14(13) . . ?
C58 C57 H57 107.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 . . ?
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 . . ?
C59 C60 H60A 108.9 . . ?
C59 C60 H60B 108.9 . . ?
C59 C60 C61 113.4 . . ?
H60A C60 H60B 107.7 . . ?
C61 C60 H60A 108.9 . . ?
C61 C60 H60B 108.9 . . ?
C60 C61 H61A 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C62 C61 C60 113.8 . . ?
C62 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C63 C62 C61 113.3 . . ?
C63 C62 H62A 108.9 . . ?
C63 C62 H62B 108.9 . . ?
C61 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 P1 C1 C2 -177.22(11) 2_766 . . . ?
P1 P1 C1 C3 5.28(13) 2_766 . . . ?
P1 C1 C2 N1 18.7(2) . . . . ?
P1 C1 C2 N2 -161.79(11) . . . . ?
N1 C9 C10 C11 -175.09(12) . . . . ?
N1 C9 C10 C19 5.25(19) . . . . ?
N1 C9 C14 C13 175.86(13) . . . . ?
N1 C9 C14 C16 -4.2(2) . . . . ?
N2 C7 C8 N1 18.39(17) . . . . ?
N2 C21 C22 C23 -176.63(12) . . . . ?
N2 C21 C22 C31 1.26(19) . . . . ?
N2 C21 C26 C25 176.71(12) . . . . ?
N2 C21 C26 C28 0.2(2) . . . . ?
C2 N1 C8 C7 -14.16(18) . . . . ?
C2 N1 C9 C10 -117.95(15) . . . . ?
C2 N1 C9 C14 65.85(18) . . . . ?
C2 N2 C7 C8 -17.51(17) . . . . ?
C2 N2 C21 C22 -130.17(14) . . . . ?
C2 N2 C21 C26 53.18(18) . . . . ?
C3 C1 C2 N1 -163.75(14) . . . . ?
C3 C1 C2 N2 15.8(2) . . . . ?
C7 N2 C2 N1 9.15(16) . . . . ?
C7 N2 C2 C1 -170.44(14) . . . . ?
C7 N2 C21 C22 87.60(16) . . . . ?
C7 N2 C21 C26 -89.05(16) . . . . ?
C8 N1 C2 N2 3.62(17) . . . . ?
C8 N1 C2 C1 -176.81(15) . . . . ?
C8 N1 C9 C10 85.24(17) . . . . ?
C8 N1 C9 C14 -90.96(17) . . . . ?
C9 N1 C2 N2 -154.47(13) . . . . ?
C9 N1 C2 C1 25.1(2) . . . . ?
C9 N1 C8 C7 146.07(13) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C9 C10 C19 C18 -103.85(16) . . . . ?
C9 C10 C19 C20 132.10(14) . . . . ?
C9 C14 C16 C15 120.1(2) . . . . ?
C9 C14 C16 C17 -115.05(19) . . . . ?
C10 C9 C14 C13 -0.2(2) . . . . ?
C10 C9 C14 C16 179.78(14) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C10 C19 C18 76.51(17) . . . . ?
C11 C10 C19 C20 -47.55(18) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C12 C13 C14 C9 -1.0(2) . . . . ?
C12 C13 C14 C16 179.07(16) . . . . ?
C13 C14 C16 C15 -59.9(2) . . . . ?
C13 C14 C16 C17 64.9(2) . . . . ?
C14 C9 C10 C11 1.0(2) . . . . ?
C14 C9 C10 C19 -178.61(13) . . . . ?
C19 C10 C11 C12 178.87(14) . . . . ?
C21 N2 C2 N1 -135.41(13) . . . . ?
C21 N2 C2 C1 45.0(2) . . . . ?
C21 N2 C7 C8 129.19(14) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C21 C22 C31 C30 132.18(15) . . . . ?
C21 C22 C31 C32 -103.69(17) . . . . ?
C21 C26 C28 C27 110.26(17) . . . . ?
C21 C26 C28 C29 -124.65(16) . . . . ?
C22 C21 C26 C25 0.19(19) . . . . ?
C22 C21 C26 C28 -176.37(13) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C23 C22 C31 C30 -49.96(19) . . . . ?
C23 C22 C31 C32 74.16(19) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C21 -0.2(2) . . . . ?
C24 C25 C26 C28 176.47(14) . . . . ?
C25 C26 C28 C27 -66.27(19) . . . . ?
C25 C26 C28 C29 58.82(19) . . . . ?
C26 C21 C22 C23 0.02(19) . . . . ?
C26 C21 C22 C31 177.91(13) . . . . ?
C31 C22 C23 C24 -178.11(14) . . . . ?
P2 P2 C4 C5 -178.42(10) 2_657 . . . ?
P2 P2 C4 C6 5.65(12) 2_657 . . . ?
P2 C4 C5 N3 18.63(18) . . . . ?
P2 C4 C5 N4 -161.49(10) . . . . ?
N3 C47 C48 C49 179.84(12) . . . . ?
N3 C47 C48 C57 0.11(19) . . . . ?
N3 C47 C52 C51 -179.66(12) . . . . ?
N3 C47 C52 C54 1.1(2) . . . . ?
N4 C33 C34 N3 -21.52(15) . . . . ?
N4 C35 C36 C37 177.76(12) . . . . ?
N4 C35 C36 C45 -0.7(2) . . . . ?
N4 C35 C40 C39 -176.76(12) . . . . ?
N4 C35 C40 C42 2.81(18) . . . . ?
C5 N3 C34 C33 22.18(15) . . . . ?
C5 N3 C47 C48 -114.05(14) . . . . ?
C5 N3 C47 C52 67.84(17) . . . . ?
C5 N4 C33 C34 14.97(15) . . . . ?
C5 N4 C35 C36 49.55(17) . . . . ?
C5 N4 C35 C40 -134.82(12) . . . . ?
C6 C4 C5 N3 -165.35(12) . . . . ?
C6 C4 C5 N4 14.53(19) . . . . ?
C33 N4 C5 N3 -1.59(14) . . . . ?
C33 N4 C5 C4 178.51(13) . . . . ?
C33 N4 C35 C36 -86.76(15) . . . . ?
C33 N4 C35 C40 88.87(15) . . . . ?
C34 N3 C5 N4 -13.43(14) . . . . ?
C34 N3 C5 C4 166.46(13) . . . . ?
C34 N3 C47 C48 93.50(15) . . . . ?
C34 N3 C47 C52 -84.61(16) . . . . ?
C35 N4 C5 N3 -139.31(11) . . . . ?
C35 N4 C5 C4 40.79(19) . . . . ?
C35 N4 C33 C34 156.50(12) . . . . ?
C35 C36 C37 C38 -1.5(2) . . . . ?
C35 C36 C45 C44 116.90(15) . . . . ?
C35 C36 C45 C46 -118.95(15) . . . . ?
C35 C40 C42 C41 123.96(14) . . . . ?
C35 C40 C42 C43 -112.51(14) . . . . ?
C36 C35 C40 C39 -1.11(19) . . . . ?
C36 C35 C40 C42 178.45(12) . . . . ?
C36 C37 C38 C39 -0.4(2) . . . . ?
C37 C36 C45 C44 -61.58(18) . . . . ?
C37 C36 C45 C46 62.57(17) . . . . ?
C37 C38 C39 C40 1.7(2) . . . . ?
C38 C39 C40 C35 -0.9(2) . . . . ?
C38 C39 C40 C42 179.51(13) . . . . ?
C39 C40 C42 C41 -56.47(17) . . . . ?
C39 C40 C42 C43 67.05(17) . . . . ?
C40 C35 C36 C37 2.29(19) . . . . ?
C40 C35 C36 C45 -176.20(13) . . . . ?
C45 C36 C37 C38 177.05(14) . . . . ?
C47 N3 C5 N4 -167.30(11) . . . . ?
C47 N3 C5 C4 12.6(2) . . . . ?
C47 N3 C34 C33 178.63(12) . . . . ?
C47 C48 C49 C50 0.3(2) . . . . ?
C47 C48 C57 C56 -111.70(15) . . . . ?
C47 C48 C57 C58 123.69(15) . . . . ?
C47 C52 C54 C53 118.59(15) . . . . ?
C47 C52 C54 C55 -117.90(15) . . . . ?
C48 C47 C52 C51 2.3(2) . . . . ?
C48 C47 C52 C54 -176.93(12) . . . . ?
C48 C49 C50 C51 1.2(2) . . . . ?
C49 C48 C57 C56 68.57(18) . . . . ?
C49 C48 C57 C58 -56.04(18) . . . . ?
C49 C50 C51 C52 -0.9(2) . . . . ?
C50 C51 C52 C47 -0.8(2) . . . . ?
C50 C51 C52 C54 178.48(13) . . . . ?
C51 C52 C54 C53 -60.64(17) . . . . ?
C51 C52 C54 C55 62.87(17) . . . . ?
C52 C47 C48 C49 -2.1(2) . . . . ?
C52 C47 C48 C57 178.20(13) . . . . ?
C57 C48 C49 C50 180.00(14) . . . . ?
C59 C60 C61 C62 180.0 . . . . ?
C60 C61 C62 C63 180.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.820
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2270970'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_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         'C62 H88 N4 P2'
_chemical_formula_sum            'C62 H88 N4 P2'
_chemical_formula_weight         951.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9163(17)
_cell_length_b                   14.6645(10)
_cell_length_c                   31.890(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.295(13)
_cell_angle_gamma                90
_cell_volume                     5943.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.4780
_cell_measurement_theta_min      2.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            50772
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.862
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  81.00   0.15   50.00    --    0.00  19.00   0.00  200
  2  ω    -89.00 -32.00   0.15   50.00    --    0.00 -43.00  55.61  380
  3  ω    -18.00   9.00   0.15   50.00    --    0.00 -43.00  55.61  180
  4  ω      3.00  29.10   0.15   50.00    --    0.00  38.00 -90.00  174
  5  ω     33.00  59.10   0.15   50.00    --    0.00  38.00 -90.00  174
  6  ω      0.00  26.10   0.15   50.00    --    0.00  38.00   0.00  174
  7  ω    -89.00 -47.00   0.15   50.00    --    0.00 -77.00 -60.00  280
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279342000
_diffrn_orient_matrix_UB_12      -0.0418243000
_diffrn_orient_matrix_UB_13      0.0013759000
_diffrn_orient_matrix_UB_21      -0.0277415000
_diffrn_orient_matrix_UB_22      -0.0153701000
_diffrn_orient_matrix_UB_23      0.0158412000
_diffrn_orient_matrix_UB_31      -0.0393429000
_diffrn_orient_matrix_UB_32      -0.0188974000
_diffrn_orient_matrix_UB_33      -0.0160837000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10055
_reflns_number_total             14724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.041
_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)+(0.0885P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1557
_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)
1.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C37(H37A,H37B),
 C38(H38A,H38B)
1.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C15(H15), C16(H16), C17(H17), C27(H27), C28(H28), C29(H29),
 C41(H41), C42(H42), C43(H43), C53(H53), C54(H54), C55(H55)
1.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), 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)
;
_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 0.35576(3) 0.31585(3) 0.39812(2) 0.02035(10) Uani 1 1 d . . . . .
P2 P 0.29278(3) 0.18402(3) 0.36858(2) 0.02199(11) Uani 1 1 d . . . . .
N1 N 0.12537(11) 0.07297(11) 0.45629(4) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.06991(10) 0.08496(9) 0.38510(4) 0.0190(3) Uani 1 1 d . . . . .
N3 N 0.28099(11) 0.52076(9) 0.35119(4) 0.0203(3) Uani 1 1 d . . . . .
N4 N 0.36544(10) 0.49367(9) 0.29638(4) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.38296(12) 0.37456(11) 0.35098(5) 0.0192(3) Uani 1 1 d . . . . .
H1 H 0.4289 0.3439 0.3355 0.023 Uiso 1 1 calc R U . . .
C2 C 0.34580(12) 0.45724(10) 0.33497(5) 0.0172(3) Uani 1 1 d . . . . .
C3 C 0.25234(13) 0.13489(12) 0.41547(5) 0.0227(3) Uani 1 1 d . . . . .
H3 H 0.3037 0.1335 0.4408 0.027 Uiso 1 1 calc R U . . .
C4 C 0.15619(12) 0.09991(10) 0.41797(5) 0.0178(3) Uani 1 1 d . . . . .
C5 C 0.41932(15) 0.11600(12) 0.37075(7) 0.0322(4) Uani 1 1 d . . . . .
H5A H 0.4358 0.0863 0.3990 0.039 Uiso 1 1 calc R U . . .
H5B H 0.4053 0.0669 0.3492 0.039 Uiso 1 1 calc R U . . .
C6 C 0.51600(13) 0.16667(12) 0.36356(6) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.55165(12) 0.23771(11) 0.38910(5) 0.0229(3) Uani 1 1 d . . . . .
C8 C 0.49072(13) 0.27017(11) 0.42258(5) 0.0233(3) Uani 1 1 d . . . . .
H8A H 0.5312 0.3188 0.4398 0.028 Uiso 1 1 calc R U . . .
H8B H 0.4823 0.2189 0.4419 0.028 Uiso 1 1 calc R U . . .
C9 C 0.56599(18) 0.13310(17) 0.32661(8) 0.0458(5) Uani 1 1 d . . . . .
H9A H 0.5131 0.1329 0.3004 0.069 Uiso 1 1 calc R U . . .
H9B H 0.5930 0.0711 0.3326 0.069 Uiso 1 1 calc R U . . .
H9C H 0.6241 0.1737 0.3230 0.069 Uiso 1 1 calc R U . . .
C10 C 0.64636(15) 0.29419(14) 0.38402(7) 0.0383(5) Uani 1 1 d . . . . .
H10A H 0.6242 0.3570 0.3768 0.057 Uiso 1 1 calc R U . . .
H10B H 0.6790 0.2685 0.3612 0.057 Uiso 1 1 calc R U . . .
H10C H 0.6973 0.2937 0.4108 0.057 Uiso 1 1 calc R U . . .
C11 C 0.01911(15) 0.03960(15) 0.44961(6) 0.0321(4) Uani 1 1 d . . . . .
H11A H -0.0229 0.0724 0.4679 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0175 -0.0265 0.4558 0.038 Uiso 1 1 calc R U . . .
C12 C -0.02271(14) 0.05841(15) 0.40243(6) 0.0331(4) Uani 1 1 d . . . . .
H12A H -0.0556 0.0031 0.3880 0.040 Uiso 1 1 calc R U . . .
H12B H -0.0754 0.1082 0.3990 0.040 Uiso 1 1 calc R U . . .
C13 C 0.07221(12) 0.06713(10) 0.34042(5) 0.0169(3) Uani 1 1 d . . . . .
C14 C 0.02342(12) 0.13040(11) 0.30913(5) 0.0187(3) Uani 1 1 d . . . . .
C15 C 0.01682(14) 0.10872(12) 0.26533(5) 0.0243(4) Uani 1 1 d . . . . .
H15 H -0.0172 0.1499 0.2443 0.029 Uiso 1 1 calc R U . . .
C16 C 0.05926(15) 0.02827(12) 0.25276(5) 0.0285(4) Uani 1 1 d . . . . .
H16 H 0.0551 0.0148 0.2234 0.034 Uiso 1 1 calc R U . . .
C17 C 0.10837(14) -0.03277(12) 0.28399(6) 0.0269(4) Uani 1 1 d . . . . .
H17 H 0.1382 -0.0873 0.2753 0.032 Uiso 1 1 calc R U . . .
C18 C 0.11484(13) -0.01555(11) 0.32807(5) 0.0213(3) Uani 1 1 d . . . . .
C19 C 0.26706(17) -0.12388(16) 0.35201(9) 0.0525(6) Uani 1 1 d . . . . .
H19A H 0.2544 -0.1585 0.3253 0.079 Uiso 1 1 calc R U . . .
H19B H 0.2990 -0.1639 0.3754 0.079 Uiso 1 1 calc R U . . .
H19C H 0.3147 -0.0730 0.3495 0.079 Uiso 1 1 calc R U . . .
C20 C 0.16321(15) -0.08709(12) 0.36110(6) 0.0296(4) Uani 1 1 d . . . . .
H20 H 0.1771 -0.0571 0.3897 0.036 Uiso 1 1 calc R U . . .
C21 C 0.0893(2) -0.16697(19) 0.36325(11) 0.0687(9) Uani 1 1 d . . . . .
H21A H 0.0250 -0.1451 0.3723 0.103 Uiso 1 1 calc R U . . .
H21B H 0.1239 -0.2119 0.3838 0.103 Uiso 1 1 calc R U . . .
H21C H 0.0713 -0.1953 0.3351 0.103 Uiso 1 1 calc R U . . .
C22 C -0.14175(16) 0.22226(15) 0.30910(9) 0.0471(6) Uani 1 1 d . . . . .
H22A H -0.1615 0.2153 0.2781 0.071 Uiso 1 1 calc R U . . .
H22B H -0.1685 0.2805 0.3178 0.071 Uiso 1 1 calc R U . . .
H22C H -0.1721 0.1722 0.3233 0.071 Uiso 1 1 calc R U . . .
C23 C -0.02150(14) 0.22030(11) 0.32180(6) 0.0247(4) Uani 1 1 d . . . . .
H23 H -0.0033 0.2260 0.3535 0.030 Uiso 1 1 calc R U . . .
C24 C 0.02609(16) 0.30246(12) 0.30204(6) 0.0324(4) Uani 1 1 d . . . . .
H24A H 0.1025 0.3030 0.3116 0.049 Uiso 1 1 calc R U . . .
H24B H -0.0041 0.3589 0.3110 0.049 Uiso 1 1 calc R U . . .
H24C H 0.0102 0.2978 0.2709 0.049 Uiso 1 1 calc R U . . .
C25 C 0.19159(14) 0.07473(12) 0.49839(5) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.18822(15) 0.15106(13) 0.52553(6) 0.0300(4) Uani 1 1 d . . . . .
C27 C 0.24734(18) 0.14785(16) 0.56757(6) 0.0406(5) Uani 1 1 d . . . . .
H27 H 0.2446 0.1982 0.5861 0.049 Uiso 1 1 calc R U . . .
C28 C 0.30890(19) 0.07309(17) 0.58226(7) 0.0464(6) Uani 1 1 d . . . . .
H28 H 0.3480 0.0723 0.6105 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3128(2) -0.00025(17) 0.55541(7) 0.0479(6) Uani 1 1 d . . . . .
H29 H 0.3555 -0.0512 0.5655 0.057 Uiso 1 1 calc R U . . .
C30 C 0.25439(17) -0.00157(15) 0.51306(6) 0.0383(5) Uani 1 1 d . . . . .
C31 C 0.3712(3) -0.0882(3) 0.47213(11) 0.0976(14) Uani 1 1 d . . . . .
H31A H 0.3807 -0.0352 0.4545 0.146 Uiso 1 1 calc R U . . .
H31B H 0.3769 -0.1442 0.4559 0.146 Uiso 1 1 calc R U . . .
H31C H 0.4255 -0.0880 0.4979 0.146 Uiso 1 1 calc R U . . .
C32 C 0.2624(3) -0.08384(18) 0.48476(8) 0.0647(9) Uani 1 1 d . . . . .
H32 H 0.2088 -0.0768 0.4582 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2395(3) -0.17296(19) 0.50642(11) 0.0818(11) Uani 1 1 d . . . . .
H33A H 0.2940 -0.1834 0.5316 0.123 Uiso 1 1 calc R U . . .
H33B H 0.2391 -0.2237 0.4864 0.123 Uiso 1 1 calc R U . . .
H33C H 0.1706 -0.1688 0.5152 0.123 Uiso 1 1 calc R U . . .
C34 C 0.1980(3) 0.31923(18) 0.51190(12) 0.0875(12) Uani 1 1 d . . . . .
H34A H 0.2307 0.3313 0.5415 0.131 Uiso 1 1 calc R U . . .
H34B H 0.1572 0.3726 0.5002 0.131 Uiso 1 1 calc R U . . .
H34C H 0.2528 0.3067 0.4950 0.131 Uiso 1 1 calc R U . . .
C35 C 0.12481(19) 0.23640(14) 0.51021(8) 0.0467(6) Uani 1 1 d . . . . .
H35 H 0.0900 0.2267 0.4799 0.056 Uiso 1 1 calc R U . . .
C36 C 0.0390(3) 0.2520(2) 0.53701(13) 0.0872(11) Uani 1 1 d . . . . .
H36A H -0.0045 0.1970 0.5363 0.131 Uiso 1 1 calc R U . . .
H36B H -0.0052 0.3035 0.5253 0.131 Uiso 1 1 calc R U . . .
H36C H 0.0717 0.2653 0.5665 0.131 Uiso 1 1 calc R U . . .
C37 C 0.29224(14) 0.56886(11) 0.28112(5) 0.0240(3) Uani 1 1 d . . . . .
H37A H 0.2286 0.5466 0.2619 0.029 Uiso 1 1 calc R U . . .
H37B H 0.3266 0.6166 0.2665 0.029 Uiso 1 1 calc R U . . .
C38 C 0.26660(15) 0.60325(11) 0.32367(5) 0.0260(4) Uani 1 1 d . . . . .
H38A H 0.3154 0.6525 0.3358 0.031 Uiso 1 1 calc R U . . .
H38B H 0.1934 0.6261 0.3201 0.031 Uiso 1 1 calc R U . . .
C39 C 0.28369(13) 0.53726(11) 0.39673(5) 0.0216(3) Uani 1 1 d . . . . .
C40 C 0.37499(14) 0.57490(11) 0.42270(6) 0.0262(4) Uani 1 1 d . . . . .
C41 C 0.37165(17) 0.59479(14) 0.46585(6) 0.0346(4) Uani 1 1 d . . . . .
H41 H 0.4329 0.6177 0.4837 0.042 Uiso 1 1 calc R U . . .
C42 C 0.28094(17) 0.58161(13) 0.48253(6) 0.0346(4) Uani 1 1 d . . . . .
H42 H 0.2796 0.5957 0.5115 0.042 Uiso 1 1 calc R U . . .
C43 C 0.19136(16) 0.54726(12) 0.45620(6) 0.0314(4) Uani 1 1 d . . . . .
H43 H 0.1288 0.5393 0.4675 0.038 Uiso 1 1 calc R U . . .
C44 C 0.19106(14) 0.52385(11) 0.41307(5) 0.0245(4) Uani 1 1 d . . . . .
C45 C 0.04770(19) 0.40403(17) 0.40636(8) 0.0480(6) Uani 1 1 d . . . . .
H45A H 0.1016 0.3563 0.4116 0.072 Uiso 1 1 calc R U . . .
H45B H -0.0147 0.3803 0.3875 0.072 Uiso 1 1 calc R U . . .
H45C H 0.0287 0.4230 0.4335 0.072 Uiso 1 1 calc R U . . .
C46 C 0.09099(15) 0.48630(13) 0.38521(6) 0.0315(4) Uani 1 1 d . . . . .
H46 H 0.1100 0.4651 0.3577 0.038 Uiso 1 1 calc R U . . .
C47 C 0.00774(17) 0.56090(18) 0.37483(8) 0.0477(6) Uani 1 1 d . . . . .
H47A H -0.0141 0.5814 0.4012 0.072 Uiso 1 1 calc R U . . .
H47B H -0.0533 0.5367 0.3553 0.072 Uiso 1 1 calc R U . . .
H47C H 0.0373 0.6125 0.3614 0.072 Uiso 1 1 calc R U . . .
C48 C 0.56807(16) 0.53785(14) 0.42875(7) 0.0386(5) Uani 1 1 d . . . . .
H48A H 0.5814 0.5533 0.4591 0.058 Uiso 1 1 calc R U . . .
H48B H 0.6311 0.5507 0.4166 0.058 Uiso 1 1 calc R U . . .
H48C H 0.5505 0.4730 0.4252 0.058 Uiso 1 1 calc R U . . .
C49 C 0.47537(14) 0.59546(12) 0.40548(6) 0.0289(4) Uani 1 1 d . . . . .
H49 H 0.4632 0.5787 0.3746 0.035 Uiso 1 1 calc R U . . .
C50 C 0.50433(17) 0.69785(13) 0.40942(8) 0.0400(5) Uani 1 1 d . . . . .
H50A H 0.4460 0.7341 0.3940 0.060 Uiso 1 1 calc R U . . .
H50B H 0.5676 0.7088 0.3972 0.060 Uiso 1 1 calc R U . . .
H50C H 0.5177 0.7155 0.4395 0.060 Uiso 1 1 calc R U . . .
C51 C 0.41563(13) 0.44376(11) 0.26616(5) 0.0202(3) Uani 1 1 d . . . . .
C52 C 0.35654(13) 0.38949(11) 0.23368(6) 0.0222(3) Uani 1 1 d . . . . .
C53 C 0.40795(15) 0.34951(13) 0.20303(6) 0.0304(4) Uani 1 1 d . . . . .
H53 H 0.3686 0.3150 0.1804 0.037 Uiso 1 1 calc R U . . .
C54 C 0.51528(16) 0.35994(15) 0.20543(7) 0.0402(5) Uani 1 1 d . . . . .
H54 H 0.5493 0.3330 0.1844 0.048 Uiso 1 1 calc R U . . .
C55 C 0.57375(15) 0.41029(14) 0.23880(7) 0.0362(5) Uani 1 1 d . . . . .
H55 H 0.6477 0.4156 0.2405 0.043 Uiso 1 1 calc R U . . .
C56 C 0.52612(13) 0.45315(12) 0.26986(6) 0.0258(4) Uani 1 1 d . . . . .
C57 C 0.57455(18) 0.61217(14) 0.29911(8) 0.0437(5) Uani 1 1 d . . . . .
H57A H 0.6024 0.6295 0.2736 0.066 Uiso 1 1 calc R U . . .
H57B H 0.6122 0.6456 0.3238 0.066 Uiso 1 1 calc R U . . .
H57C H 0.4995 0.6271 0.2950 0.066 Uiso 1 1 calc R U . . .
C58 C 0.58956(14) 0.50889(13) 0.30683(7) 0.0316(4) Uani 1 1 d . . . . .
H58 H 0.5614 0.4936 0.3332 0.038 Uiso 1 1 calc R U . . .
C59 C 0.70816(15) 0.48693(18) 0.31551(8) 0.0471(6) Uani 1 1 d . . . . .
H59A H 0.7181 0.4208 0.3183 0.071 Uiso 1 1 calc R U . . .
H59B H 0.7417 0.5168 0.3420 0.071 Uiso 1 1 calc R U . . .
H59C H 0.7401 0.5092 0.2918 0.071 Uiso 1 1 calc R U . . .
C60 C 0.17744(16) 0.42719(15) 0.19125(6) 0.0376(5) Uani 1 1 d . . . . .
H60A H 0.1999 0.4911 0.1928 0.056 Uiso 1 1 calc R U . . .
H60B H 0.1018 0.4239 0.1915 0.056 Uiso 1 1 calc R U . . .
H60C H 0.1921 0.4000 0.1649 0.056 Uiso 1 1 calc R U . . .
C61 C 0.23875(13) 0.37401(12) 0.23030(6) 0.0246(4) Uani 1 1 d . . . . .
H61 H 0.2172 0.3989 0.2566 0.029 Uiso 1 1 calc R U . . .
C62 C 0.21028(16) 0.27193(14) 0.22710(8) 0.0415(5) Uani 1 1 d . . . . .
H62A H 0.2312 0.2461 0.2015 0.062 Uiso 1 1 calc R U . . .
H62B H 0.1342 0.2647 0.2253 0.062 Uiso 1 1 calc R U . . .
H62C H 0.2474 0.2400 0.2524 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2389(6) . ?
P1 C1 1.8202(16) . ?
P1 C8 1.8999(17) . ?
P2 C3 1.8187(17) . ?
P2 C5 1.9054(19) . ?
N1 C4 1.408(2) . ?
N1 C11 1.437(2) . ?
N1 C25 1.458(2) . ?
N2 C4 1.404(2) . ?
N2 C12 1.458(2) . ?
N2 C13 1.4541(19) . ?
N3 C2 1.411(2) . ?
N3 C38 1.487(2) . ?
N3 C39 1.466(2) . ?
N4 C2 1.406(2) . ?
N4 C37 1.477(2) . ?
N4 C51 1.452(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.505(2) . ?
C6 C7 1.352(3) . ?
C6 C9 1.523(3) . ?
C7 C8 1.512(2) . ?
C7 C10 1.510(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.530(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.424(2) . ?
C13 C18 1.416(2) . ?
C14 C15 1.420(2) . ?
C14 C23 1.524(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.416(2) . ?
C18 C20 1.538(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.521(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.521(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 1.534(3) . ?
C23 H23 1.0000 . ?
C23 C24 1.538(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.420(3) . ?
C25 C30 1.412(3) . ?
C26 C27 1.420(3) . ?
C26 C35 1.527(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.424(3) . ?
C30 C32 1.521(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.530(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.532(4) . ?
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 1.534(4) . ?
C35 H35 1.0000 . ?
C35 C36 1.533(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.538(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.426(2) . ?
C39 C44 1.402(2) . ?
C40 C41 1.415(3) . ?
C40 C49 1.526(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.397(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.417(2) . ?
C44 C46 1.534(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.536(3) . ?
C46 H46 1.0000 . ?
C46 C47 1.528(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 1.543(3) . ?
C49 H49 1.0000 . ?
C49 C50 1.547(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.416(2) . ?
C51 C56 1.418(2) . ?
C52 C53 1.404(2) . ?
C52 C61 1.523(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.383(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.400(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(3) . ?
C56 C58 1.544(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.541(3) . ?
C58 H58 1.0000 . ?
C58 C59 1.541(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 1.560(3) . ?
C61 H61 1.0000 . ?
C61 C62 1.540(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 99.79(5) . . ?
C1 P1 C8 101.97(7) . . ?
C8 P1 P2 96.08(6) . . ?
C3 P2 P1 97.60(6) . . ?
C3 P2 C5 97.66(8) . . ?
C5 P2 P1 101.06(6) . . ?
C4 N1 C11 112.19(13) . . ?
C4 N1 C25 125.75(14) . . ?
C11 N1 C25 122.03(14) . . ?
C4 N2 C12 110.75(13) . . ?
C4 N2 C13 127.39(13) . . ?
C13 N2 C12 119.04(13) . . ?
C2 N3 C38 109.91(13) . . ?
C2 N3 C39 124.15(13) . . ?
C39 N3 C38 115.38(13) . . ?
C2 N4 C37 111.54(13) . . ?
C2 N4 C51 124.15(13) . . ?
C51 N4 C37 119.54(13) . . ?
P1 C1 H1 115.8 . . ?
C2 C1 P1 128.36(12) . . ?
C2 C1 H1 115.8 . . ?
N4 C2 N3 106.37(13) . . ?
C1 C2 N3 129.75(15) . . ?
C1 C2 N4 123.86(14) . . ?
P2 C3 H3 116.7 . . ?
C4 C3 P2 126.69(13) . . ?
C4 C3 H3 116.7 . . ?
N2 C4 N1 107.13(13) . . ?
C3 C4 N1 124.05(14) . . ?
C3 C4 N2 128.81(14) . . ?
P2 C5 H5A 107.9 . . ?
P2 C5 H5B 107.9 . . ?
H5A C5 H5B 107.2 . . ?
C6 C5 P2 117.75(13) . . ?
C6 C5 H5A 107.9 . . ?
C6 C5 H5B 107.9 . . ?
C5 C6 C9 115.87(16) . . ?
C7 C6 C5 119.41(15) . . ?
C7 C6 C9 124.72(17) . . ?
C6 C7 C8 120.26(15) . . ?
C6 C7 C10 123.61(16) . . ?
C10 C7 C8 115.91(16) . . ?
P1 C8 H8A 109.2 . . ?
P1 C8 H8B 109.2 . . ?
C7 C8 P1 112.11(11) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 110.9 . . ?
N1 C11 H11B 110.9 . . ?
N1 C11 C12 104.15(14) . . ?
H11A C11 H11B 108.9 . . ?
C12 C11 H11A 110.9 . . ?
C12 C11 H11B 110.9 . . ?
N2 C12 C11 104.57(14) . . ?
N2 C12 H12A 110.8 . . ?
N2 C12 H12B 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C14 C13 N2 119.03(14) . . ?
C18 C13 N2 120.23(14) . . ?
C18 C13 C14 120.54(14) . . ?
C13 C14 C23 121.30(14) . . ?
C15 C14 C13 118.98(15) . . ?
C15 C14 C23 119.72(14) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.08(15) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C17 119.23(15) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.99(16) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 C20 121.60(14) . . ?
C17 C18 C13 118.16(15) . . ?
C17 C18 C20 120.19(15) . . ?
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 H20 108.0 . . ?
C19 C20 C18 112.06(17) . . ?
C19 C20 H20 108.0 . . ?
C21 C20 C18 112.02(16) . . ?
C21 C20 C19 108.52(18) . . ?
C21 C20 H20 108.0 . . ?
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 111.21(15) . . ?
C14 C23 H23 108.0 . . ?
C14 C23 C24 111.72(14) . . ?
C22 C23 H23 108.0 . . ?
C22 C23 C24 109.70(16) . . ?
C24 C23 H23 108.0 . . ?
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 N1 119.89(16) . . ?
C30 C25 N1 119.94(16) . . ?
C30 C25 C26 120.07(16) . . ?
C25 C26 C35 121.60(17) . . ?
C27 C26 C25 118.64(18) . . ?
C27 C26 C35 119.75(18) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(2) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.24(19) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.1 . . ?
C28 C29 C30 121.8(2) . . ?
C30 C29 H29 119.1 . . ?
C25 C30 C29 118.62(19) . . ?
C25 C30 C32 121.87(18) . . ?
C29 C30 C32 119.51(19) . . ?
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 110.6(3) . . ?
C30 C32 H32 108.1 . . ?
C30 C32 C33 111.7(2) . . ?
C31 C32 H32 108.1 . . ?
C31 C32 C33 110.1(2) . . ?
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 110.2(2) . . ?
C26 C35 H35 108.3 . . ?
C26 C35 C36 110.1(2) . . ?
C34 C35 H35 108.3 . . ?
C36 C35 C34 111.4(3) . . ?
C36 C35 H35 108.3 . . ?
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 . . ?
N4 C37 H37A 111.7 . . ?
N4 C37 H37B 111.7 . . ?
N4 C37 C38 100.38(13) . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37A 111.7 . . ?
C38 C37 H37B 111.7 . . ?
N3 C38 C37 103.30(13) . . ?
N3 C38 H38A 111.1 . . ?
N3 C38 H38B 111.1 . . ?
C37 C38 H38A 111.1 . . ?
C37 C38 H38B 111.1 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 N3 120.66(15) . . ?
C44 C39 N3 118.31(14) . . ?
C44 C39 C40 120.72(15) . . ?
C39 C40 C49 122.37(15) . . ?
C41 C40 C39 118.62(17) . . ?
C41 C40 C49 119.00(16) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.34(17) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C43 119.10(17) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.96(18) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C43 118.19(16) . . ?
C39 C44 C46 121.46(15) . . ?
C43 C44 C46 120.34(16) . . ?
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 111.28(17) . . ?
C44 C46 H46 107.8 . . ?
C45 C46 H46 107.8 . . ?
C47 C46 C44 110.85(16) . . ?
C47 C46 C45 111.11(18) . . ?
C47 C46 H46 107.8 . . ?
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 110.80(16) . . ?
C40 C49 H49 108.2 . . ?
C40 C49 C50 111.78(16) . . ?
C48 C49 H49 108.2 . . ?
C48 C49 C50 109.68(15) . . ?
C50 C49 H49 108.2 . . ?
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 N4 121.49(14) . . ?
C52 C51 C56 121.22(16) . . ?
C56 C51 N4 117.27(15) . . ?
C51 C52 C61 122.46(15) . . ?
C53 C52 C51 118.91(15) . . ?
C53 C52 C61 118.62(16) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.61(18) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.96(18) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.82(17) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C58 120.26(16) . . ?
C55 C56 C51 117.34(17) . . ?
C55 C56 C58 122.40(16) . . ?
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 H58 107.5 . . ?
C57 C58 C56 111.34(16) . . ?
C57 C58 H58 107.5 . . ?
C57 C58 C59 109.07(17) . . ?
C59 C58 C56 113.66(17) . . ?
C59 C58 H58 107.5 . . ?
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 109.90(15) . . ?
C52 C61 H61 108.1 . . ?
C52 C61 C62 111.91(14) . . ?
C60 C61 H61 108.1 . . ?
C62 C61 C60 110.60(17) . . ?
C62 C61 H61 108.1 . . ?
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 . . ?

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 C3 C4 127.99(16) . . . . ?
P1 C1 C2 N3 3.1(3) . . . . ?
P1 C1 C2 N4 -175.03(12) . . . . ?
P2 P1 C1 C2 123.41(14) . . . . ?
P2 P1 C8 C7 63.36(12) . . . . ?
P2 C3 C4 N1 -171.90(13) . . . . ?
P2 C3 C4 N2 6.9(3) . . . . ?
P2 C5 C6 C7 57.6(2) . . . . ?
P2 C5 C6 C9 -121.62(17) . . . . ?
N1 C11 C12 N2 10.3(2) . . . . ?
N1 C25 C26 C27 175.15(16) . . . . ?
N1 C25 C26 C35 -6.2(3) . . . . ?
N1 C25 C30 C29 -175.81(19) . . . . ?
N1 C25 C30 C32 5.1(3) . . . . ?
N2 C13 C14 C15 -174.02(14) . . . . ?
N2 C13 C14 C23 6.0(2) . . . . ?
N2 C13 C18 C17 175.45(14) . . . . ?
N2 C13 C18 C20 -2.2(2) . . . . ?
N3 C39 C40 C41 176.19(15) . . . . ?
N3 C39 C40 C49 -3.1(2) . . . . ?
N3 C39 C44 C43 -174.70(14) . . . . ?
N3 C39 C44 C46 4.4(2) . . . . ?
N4 C37 C38 N3 -27.58(16) . . . . ?
N4 C51 C52 C53 174.24(15) . . . . ?
N4 C51 C52 C61 -4.8(2) . . . . ?
N4 C51 C56 C55 -175.50(16) . . . . ?
N4 C51 C56 C58 4.4(2) . . . . ?
C1 P1 C8 C7 -38.02(13) . . . . ?
C2 N3 C38 C37 21.11(17) . . . . ?
C2 N3 C39 C40 65.0(2) . . . . ?
C2 N3 C39 C44 -121.38(17) . . . . ?
C2 N4 C37 C38 27.05(17) . . . . ?
C2 N4 C51 C52 88.0(2) . . . . ?
C2 N4 C51 C56 -93.38(18) . . . . ?
C4 N1 C11 C12 -6.7(2) . . . . ?
C4 N1 C25 C26 95.0(2) . . . . ?
C4 N1 C25 C30 -88.7(2) . . . . ?
C4 N2 C12 C11 -10.9(2) . . . . ?
C4 N2 C13 C14 -117.37(17) . . . . ?
C4 N2 C13 C18 67.7(2) . . . . ?
C5 P2 C3 C4 -129.69(17) . . . . ?
C5 C6 C7 C8 -4.3(2) . . . . ?
C5 C6 C7 C10 -178.67(17) . . . . ?
C6 C7 C8 P1 -63.74(19) . . . . ?
C8 P1 C1 C2 -138.16(15) . . . . ?
C9 C6 C7 C8 174.92(18) . . . . ?
C9 C6 C7 C10 0.5(3) . . . . ?
C10 C7 C8 P1 111.07(15) . . . . ?
C11 N1 C4 N2 0.21(19) . . . . ?
C11 N1 C4 C3 179.23(17) . . . . ?
C11 N1 C25 C26 -87.0(2) . . . . ?
C11 N1 C25 C30 89.3(2) . . . . ?
C12 N2 C4 N1 7.00(18) . . . . ?
C12 N2 C4 C3 -171.96(18) . . . . ?
C12 N2 C13 C14 83.52(19) . . . . ?
C12 N2 C13 C18 -91.41(19) . . . . ?
C13 N2 C4 N1 -153.53(15) . . . . ?
C13 N2 C4 C3 27.5(3) . . . . ?
C13 N2 C12 C11 151.48(15) . . . . ?
C13 C14 C15 C16 -1.6(2) . . . . ?
C13 C14 C23 C22 -112.87(19) . . . . ?
C13 C14 C23 C24 124.17(16) . . . . ?
C13 C18 C20 C19 -135.17(18) . . . . ?
C13 C18 C20 C21 102.6(2) . . . . ?
C14 C13 C18 C17 0.6(2) . . . . ?
C14 C13 C18 C20 -177.05(15) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C14 C23 C22 67.1(2) . . . . ?
C15 C14 C23 C24 -55.8(2) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C13 -1.5(3) . . . . ?
C16 C17 C18 C20 176.16(17) . . . . ?
C17 C18 C20 C19 47.2(2) . . . . ?
C17 C18 C20 C21 -75.0(2) . . . . ?
C18 C13 C14 C15 0.9(2) . . . . ?
C18 C13 C14 C23 -179.13(14) . . . . ?
C23 C14 C15 C16 178.46(16) . . . . ?
C25 N1 C4 N2 178.39(15) . . . . ?
C25 N1 C4 C3 -2.6(3) . . . . ?
C25 N1 C11 C12 174.99(16) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C25 C26 C35 C34 -118.3(3) . . . . ?
C25 C26 C35 C36 118.4(2) . . . . ?
C25 C30 C32 C31 109.1(3) . . . . ?
C25 C30 C32 C33 -127.9(2) . . . . ?
C26 C25 C30 C29 0.6(3) . . . . ?
C26 C25 C30 C32 -178.5(2) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C26 C35 C34 60.4(3) . . . . ?
C27 C26 C35 C36 -62.9(3) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C25 0.4(4) . . . . ?
C28 C29 C30 C32 179.5(3) . . . . ?
C29 C30 C32 C31 -70.0(3) . . . . ?
C29 C30 C32 C33 53.0(3) . . . . ?
C30 C25 C26 C27 -1.2(3) . . . . ?
C30 C25 C26 C35 177.5(2) . . . . ?
C35 C26 C27 C28 -177.7(2) . . . . ?
C37 N4 C2 N3 -14.97(17) . . . . ?
C37 N4 C2 C1 163.51(15) . . . . ?
C37 N4 C51 C52 -65.4(2) . . . . ?
C37 N4 C51 C56 113.19(17) . . . . ?
C38 N3 C2 N4 -4.74(16) . . . . ?
C38 N3 C2 C1 176.90(16) . . . . ?
C38 N3 C39 C40 -76.03(19) . . . . ?
C38 N3 C39 C44 97.61(18) . . . . ?
C39 N3 C2 N4 -147.55(14) . . . . ?
C39 N3 C2 C1 34.1(2) . . . . ?
C39 N3 C38 C37 167.48(14) . . . . ?
C39 C40 C41 C42 -2.4(3) . . . . ?
C39 C40 C49 C48 -117.75(18) . . . . ?
C39 C40 C49 C50 119.58(18) . . . . ?
C39 C44 C46 C45 127.71(18) . . . . ?
C39 C44 C46 C47 -108.10(19) . . . . ?
C40 C39 C44 C43 -1.1(2) . . . . ?
C40 C39 C44 C46 178.02(16) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C41 C40 C49 C48 63.0(2) . . . . ?
C41 C40 C49 C50 -59.7(2) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C42 C43 C44 C39 -0.9(3) . . . . ?
C42 C43 C44 C46 179.98(17) . . . . ?
C43 C44 C46 C45 -53.2(2) . . . . ?
C43 C44 C46 C47 71.0(2) . . . . ?
C44 C39 C40 C41 2.7(2) . . . . ?
C44 C39 C40 C49 -176.55(15) . . . . ?
C49 C40 C41 C42 176.84(17) . . . . ?
C51 N4 C2 N3 -170.23(14) . . . . ?
C51 N4 C2 C1 8.2(2) . . . . ?
C51 N4 C37 C38 -176.41(13) . . . . ?
C51 C52 C53 C54 2.5(3) . . . . ?
C51 C52 C61 C60 108.41(19) . . . . ?
C51 C52 C61 C62 -128.30(18) . . . . ?
C51 C56 C58 C57 -75.8(2) . . . . ?
C51 C56 C58 C59 160.54(17) . . . . ?
C52 C51 C56 C55 3.1(2) . . . . ?
C52 C51 C56 C58 -177.03(16) . . . . ?
C52 C53 C54 C55 0.4(3) . . . . ?
C53 C52 C61 C60 -70.6(2) . . . . ?
C53 C52 C61 C62 52.7(2) . . . . ?
C53 C54 C55 C56 -1.6(3) . . . . ?
C54 C55 C56 C51 -0.1(3) . . . . ?
C54 C55 C56 C58 -179.99(19) . . . . ?
C55 C56 C58 C57 104.0(2) . . . . ?
C55 C56 C58 C59 -19.6(3) . . . . ?
C56 C51 C52 C53 -4.3(2) . . . . ?
C56 C51 C52 C61 176.69(15) . . . . ?
C61 C52 C53 C54 -178.46(18) . . . . ?


_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 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.850
####################################################################### 
# 
# 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_Z-2b
_database_code_depnum_ccdc_archive 'CCDC 2245824'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_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         'C56 H78 N4 P2'
_chemical_formula_sum            'C56 H78 N4 P2'
_chemical_formula_weight         869.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7687(5)
_cell_length_b                   13.0866(5)
_cell_length_c                   36.6199(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.360(4)
_cell_angle_gamma                90
_cell_volume                     5145.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    151(1)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      2.7540
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.998
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            65194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.927
_diffrn_reflns_theta_min         2.548
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      151(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -31.00   0.15   25.00    --    0.00 -77.00  60.00  180
  2  ω      1.00  26.05   0.15   25.00    --    0.00 -77.00  60.00  167
  3  ω    -17.00  20.05   0.15   25.00    --    0.00  38.00 -30.00  247
  4  ω     27.00  52.05   0.15   25.00    --    0.00  38.00 -30.00  167
  5  ω    -76.00 -28.90   0.15   25.00    --    0.00 -19.00   0.00  314
  6  ω    -25.00  11.00   0.15   25.00    --    0.00 -19.00   0.00  240
  7  ω     -2.00  24.10   0.15   25.00    --    0.00  57.00-120.00  174
  8  ω     40.00  76.00   0.15   25.00    --    0.00  57.00-120.00  240
  9  ω    -76.00 -51.85   0.15   25.00    --    0.00 -82.00 -60.00  161
 10  ω      3.00  28.05   0.15   25.00    --    0.00 -82.00 -60.00  167
 11  ω    -18.00   8.10   0.15   25.00    --    0.00  44.00  82.57  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0217893000
_diffrn_orient_matrix_UB_12      -0.0010106000
_diffrn_orient_matrix_UB_13      -0.0177903000
_diffrn_orient_matrix_UB_21      0.0147261000
_diffrn_orient_matrix_UB_22      -0.0525590000
_diffrn_orient_matrix_UB_23      0.0021760000
_diffrn_orient_matrix_UB_31      -0.0606363000
_diffrn_orient_matrix_UB_32      -0.0131095000
_diffrn_orient_matrix_UB_33      -0.0074865000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9548
_reflns_number_total             13404
_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 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13404
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.014
_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)+(0.0483P)²+2.0792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1186
_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:
 C16(H16), C19(H19), C28(H28), C31(H31), C40(H40), C43(H43), C52(H52), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25),
 C35(H35), C36(H36), C37(H37), C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C)
;
_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 0.18546(4) 0.53600(3) 0.39619(2) 0.01870(9) Uani 1 1 d . . . . .
P2 P 0.24507(4) 0.41124(3) 0.42693(2) 0.01833(9) Uani 1 1 d . . . . .
N1 N 0.21788(12) 0.72032(10) 0.33570(4) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.30221(12) 0.61664(10) 0.29560(3) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.36031(11) 0.18789(10) 0.44101(4) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.54196(11) 0.22389(10) 0.41819(4) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.26112(14) 0.53994(12) 0.35450(4) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.3065 0.4810 0.3483 0.020 Uiso 1 1 calc R U . . .
C2 C 0.25929(13) 0.62062(12) 0.33073(4) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.37990(14) 0.35553(12) 0.41024(4) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.4227 0.3913 0.3924 0.020 Uiso 1 1 calc R U . . .
C4 C 0.42404(13) 0.26201(12) 0.42240(4) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.43503(15) 0.09400(13) 0.44519(5) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.4069 0.0425 0.4266 0.030 Uiso 1 1 calc R U . . .
H5B H 0.4306 0.0641 0.4699 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56608(15) 0.13114(13) 0.43949(5) 0.0225(3) Uani 1 1 d . . . . .
H6A H 0.6134 0.1460 0.4631 0.027 Uiso 1 1 calc R U . . .
H6B H 0.6124 0.0804 0.4258 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25495(16) 0.78621(12) 0.30587(4) 0.0212(3) Uani 1 1 d . . . . .
H7A H 0.3348 0.8212 0.3127 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1902 0.8379 0.2990 0.025 Uiso 1 1 calc R U . . .
C8 C 0.26799(15) 0.71008(12) 0.27516(4) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.1886 0.7016 0.2600 0.025 Uiso 1 1 calc R U . . .
H8B H 0.3340 0.7309 0.2593 0.025 Uiso 1 1 calc R U . . .
C9 C 0.21233(14) 0.76771(11) 0.37123(4) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.32161(14) 0.78296(12) 0.39412(5) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.31052(16) 0.83187(13) 0.42758(5) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.3825 0.8410 0.4439 0.030 Uiso 1 1 calc R U . . .
C12 C 0.19627(17) 0.86749(14) 0.43753(5) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.1905 0.9004 0.4605 0.033 Uiso 1 1 calc R U . . .
C13 C 0.09030(16) 0.85474(13) 0.41373(5) 0.0231(3) Uani 1 1 d . . . . .
H13 H 0.0128 0.8806 0.4204 0.028 Uiso 1 1 calc R U . . .
C14 C 0.09588(14) 0.80472(12) 0.38029(4) 0.0179(3) Uani 1 1 d . . . . .
C15 C -0.0816(2) 0.68894(17) 0.35779(8) 0.0517(7) Uani 1 1 d . . . . .
H15A H -0.0216 0.6347 0.3536 0.077 Uiso 1 1 calc R U . . .
H15B H -0.1533 0.6831 0.3397 0.077 Uiso 1 1 calc R U . . .
H15C H -0.1098 0.6822 0.3825 0.077 Uiso 1 1 calc R U . . .
C16 C -0.02018(14) 0.79233(13) 0.35395(5) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.0079 0.7958 0.3286 0.027 Uiso 1 1 calc R U . . .
C17 C -0.11398(17) 0.87845(16) 0.35734(6) 0.0346(4) Uani 1 1 d . . . . .
H17A H -0.1501 0.8735 0.3810 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1802 0.8728 0.3376 0.052 Uiso 1 1 calc R U . . .
H17C H -0.0719 0.9445 0.3556 0.052 Uiso 1 1 calc R U . . .
C18 C 0.51391(18) 0.67731(17) 0.41104(6) 0.0400(5) Uani 1 1 d . . . . .
H18A H 0.5277 0.7112 0.4349 0.060 Uiso 1 1 calc R U . . .
H18B H 0.5940 0.6557 0.4026 0.060 Uiso 1 1 calc R U . . .
H18C H 0.4606 0.6174 0.4134 0.060 Uiso 1 1 calc R U . . .
C19 C 0.45036(15) 0.75194(14) 0.38323(5) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.4391 0.7160 0.3591 0.031 Uiso 1 1 calc R U . . .
C20 C 0.53178(18) 0.84636(17) 0.37818(7) 0.0416(5) Uani 1 1 d . . . . .
H20A H 0.4904 0.8913 0.3596 0.062 Uiso 1 1 calc R U . . .
H20B H 0.6126 0.8249 0.3702 0.062 Uiso 1 1 calc R U . . .
H20C H 0.5443 0.8832 0.4015 0.062 Uiso 1 1 calc R U . . .
C21 C 0.31232(14) 0.52275(12) 0.27581(4) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.20518(15) 0.46770(13) 0.26353(4) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.22129(18) 0.37822(15) 0.24349(5) 0.0305(4) Uani 1 1 d . . . . .
H23 H 0.1506 0.3382 0.2357 0.037 Uiso 1 1 calc R U . . .
C24 C 0.33806(19) 0.34710(15) 0.23489(5) 0.0345(4) Uani 1 1 d . . . . .
H24 H 0.3469 0.2864 0.2211 0.041 Uiso 1 1 calc R U . . .
C25 C 0.44269(17) 0.40420(15) 0.24633(5) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.5223 0.3829 0.2398 0.036 Uiso 1 1 calc R U . . .
C26 C 0.43246(15) 0.49215(13) 0.26729(4) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.58157(17) 0.53334(16) 0.32191(5) 0.0332(4) Uani 1 1 d . . . . .
H27A H 0.6085 0.4621 0.3250 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5093 0.5454 0.3361 0.050 Uiso 1 1 calc R U . . .
H27C H 0.6497 0.5789 0.3307 0.050 Uiso 1 1 calc R U . . .
C28 C 0.54590(15) 0.55463(15) 0.28132(5) 0.0276(4) Uani 1 1 d . . . . .
H28 H 0.5223 0.6284 0.2791 0.033 Uiso 1 1 calc R U . . .
C29 C 0.65938(18) 0.5383(2) 0.25902(7) 0.0484(6) Uani 1 1 d . . . . .
H29A H 0.7245 0.5876 0.2669 0.073 Uiso 1 1 calc R U . . .
H29B H 0.6348 0.5482 0.2329 0.073 Uiso 1 1 calc R U . . .
H29C H 0.6912 0.4687 0.2630 0.073 Uiso 1 1 calc R U . . .
C30 C 0.00018(18) 0.42516(17) 0.29023(6) 0.0382(5) Uani 1 1 d . . . . .
H30A H -0.0817 0.4531 0.2947 0.057 Uiso 1 1 calc R U . . .
H30B H 0.0456 0.4084 0.3137 0.057 Uiso 1 1 calc R U . . .
H30C H -0.0105 0.3632 0.2753 0.057 Uiso 1 1 calc R U . . .
C31 C 0.07386(15) 0.50442(14) 0.26999(5) 0.0234(3) Uani 1 1 d . . . . .
H31 H 0.0816 0.5674 0.2854 0.028 Uiso 1 1 calc R U . . .
C32 C 0.00356(16) 0.53310(17) 0.23316(5) 0.0327(4) Uani 1 1 d . . . . .
H32A H -0.0080 0.4719 0.2179 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0519 0.5838 0.2206 0.049 Uiso 1 1 calc R U . . .
H32C H -0.0779 0.5619 0.2376 0.049 Uiso 1 1 calc R U . . .
C33 C 0.22656(14) 0.17281(12) 0.43569(4) 0.0169(3) Uani 1 1 d . . . . .
C34 C 0.15881(15) 0.17089(13) 0.46699(5) 0.0209(3) Uani 1 1 d . . . . .
C35 C 0.03119(16) 0.15080(14) 0.46236(5) 0.0281(4) Uani 1 1 d . . . . .
H35 H -0.0158 0.1475 0.4833 0.034 Uiso 1 1 calc R U . . .
C36 C -0.02807(15) 0.13569(15) 0.42795(5) 0.0294(4) Uani 1 1 d . . . . .
H36 H -0.1154 0.1240 0.4253 0.035 Uiso 1 1 calc R U . . .
C37 C 0.04033(15) 0.13766(14) 0.39736(5) 0.0258(4) Uani 1 1 d . . . . .
H37 H -0.0011 0.1276 0.3738 0.031 Uiso 1 1 calc R U . . .
C38 C 0.16907(14) 0.15411(12) 0.40049(4) 0.0192(3) Uani 1 1 d . . . . .
C39 C 0.23542(18) 0.04082(14) 0.34978(5) 0.0278(4) Uani 1 1 d . . . . .
H39A H 0.1490 0.0228 0.3421 0.042 Uiso 1 1 calc R U . . .
H39B H 0.2689 -0.0078 0.3683 0.042 Uiso 1 1 calc R U . . .
H39C H 0.2855 0.0383 0.3285 0.042 Uiso 1 1 calc R U . . .
C40 C 0.23993(15) 0.14935(13) 0.36597(4) 0.0206(3) Uani 1 1 d . . . . .
H40 H 0.3290 0.1666 0.3730 0.025 Uiso 1 1 calc R U . . .
C41 C 0.18951(18) 0.22747(14) 0.33741(5) 0.0307(4) Uani 1 1 d . . . . .
H41A H 0.2385 0.2242 0.3160 0.046 Uiso 1 1 calc R U . . .
H41B H 0.1956 0.2962 0.3480 0.046 Uiso 1 1 calc R U . . .
H41C H 0.1022 0.2120 0.3300 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1506(2) 0.27551(17) 0.52471(6) 0.0375(5) Uani 1 1 d . . . . .
H42A H 0.1430 0.3363 0.5091 0.056 Uiso 1 1 calc R U . . .
H42B H 0.1973 0.2928 0.5479 0.056 Uiso 1 1 calc R U . . .
H42C H 0.0673 0.2512 0.5296 0.056 Uiso 1 1 calc R U . . .
C43 C 0.21929(16) 0.19146(16) 0.50532(5) 0.0283(4) Uani 1 1 d . . . . .
H43 H 0.3064 0.2154 0.5028 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2260(2) 0.09307(18) 0.52819(6) 0.0418(5) Uani 1 1 d . . . . .
H44A H 0.1418 0.0663 0.5301 0.063 Uiso 1 1 calc R U . . .
H44B H 0.2644 0.1079 0.5527 0.063 Uiso 1 1 calc R U . . .
H44C H 0.2761 0.0421 0.5163 0.063 Uiso 1 1 calc R U . . .
C45 C 0.64481(13) 0.28129(12) 0.40578(4) 0.0171(3) Uani 1 1 d . . . . .
C46 C 0.68291(14) 0.25876(13) 0.37081(4) 0.0208(3) Uani 1 1 d . . . . .
C47 C 0.78561(16) 0.31065(15) 0.35905(5) 0.0279(4) Uani 1 1 d . . . . .
H47 H 0.8128 0.2968 0.3355 0.034 Uiso 1 1 calc R U . . .
C48 C 0.84860(17) 0.38236(16) 0.38140(5) 0.0326(4) Uani 1 1 d . . . . .
H48 H 0.9180 0.4176 0.3730 0.039 Uiso 1 1 calc R U . . .
C49 C 0.81077(17) 0.40265(15) 0.41581(5) 0.0313(4) Uani 1 1 d . . . . .
H49 H 0.8550 0.4518 0.4308 0.038 Uiso 1 1 calc R U . . .
C50 C 0.70859(15) 0.35238(13) 0.42917(4) 0.0219(3) Uani 1 1 d . . . . .
C51 C 0.7800(2) 0.3436(2) 0.49604(6) 0.0449(5) Uani 1 1 d . . . . .
H51A H 0.7996 0.2710 0.4932 0.067 Uiso 1 1 calc R U . . .
H51B H 0.7547 0.3558 0.5208 0.067 Uiso 1 1 calc R U . . .
H51C H 0.8538 0.3847 0.4921 0.067 Uiso 1 1 calc R U . . .
C52 C 0.67345(17) 0.37348(14) 0.46793(5) 0.0260(4) Uani 1 1 d . . . . .
H52 H 0.5997 0.3300 0.4724 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6368(2) 0.48499(16) 0.47303(6) 0.0406(5) Uani 1 1 d . . . . .
H53A H 0.7055 0.5295 0.4670 0.061 Uiso 1 1 calc R U . . .
H53B H 0.6186 0.4963 0.4985 0.061 Uiso 1 1 calc R U . . .
H53C H 0.5626 0.5007 0.4568 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5346(2) 0.23441(17) 0.31546(6) 0.0392(5) Uani 1 1 d . . . . .
H54A H 0.5888 0.2743 0.3005 0.059 Uiso 1 1 calc R U . . .
H54B H 0.4752 0.2801 0.3262 0.059 Uiso 1 1 calc R U . . .
H54C H 0.4892 0.1834 0.3001 0.059 Uiso 1 1 calc R U . . .
C55 C 0.61380(16) 0.18048(14) 0.34605(5) 0.0259(4) Uani 1 1 d . . . . .
H55 H 0.5562 0.1418 0.3612 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7018(2) 0.10346(19) 0.33024(7) 0.0517(6) Uani 1 1 d . . . . .
H56A H 0.6531 0.0526 0.3157 0.078 Uiso 1 1 calc R U . . .
H56B H 0.7510 0.0693 0.3503 0.078 Uiso 1 1 calc R U . . .
H56C H 0.7577 0.1391 0.3146 0.078 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 2.0580(6) . ?
P1 C1 1.7848(16) . ?
P2 C3 1.7744(16) . ?
N1 C2 1.3952(19) . ?
N1 C7 1.470(2) . ?
N1 C9 1.447(2) . ?
N2 C2 1.4007(19) . ?
N2 C8 1.4659(19) . ?
N2 C21 1.435(2) . ?
N3 C4 1.3955(19) . ?
N3 C5 1.470(2) . ?
N3 C33 1.4521(19) . ?
N4 C4 1.3837(19) . ?
N4 C6 1.455(2) . ?
N4 C45 1.4402(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C11 1.396(2) . ?
C10 C19 1.527(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(2) . ?
C14 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.517(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.525(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.534(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(2) . ?
C21 C26 1.412(2) . ?
C22 C23 1.400(2) . ?
C22 C31 1.529(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C26 C28 1.526(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.532(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.542(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.405(2) . ?
C33 C38 1.409(2) . ?
C34 C35 1.397(2) . ?
C34 C43 1.526(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(2) . ?
C38 C40 1.527(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.538(2) . ?
C40 H40 1.0000 . ?
C40 C41 1.532(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.530(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.405(2) . ?
C45 C50 1.408(2) . ?
C46 C47 1.394(2) . ?
C46 C55 1.524(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.402(2) . ?
C50 C52 1.522(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.533(3) . ?
C52 H52 1.0000 . ?
C52 C53 1.527(3) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.528(2) . ?
C55 H55 1.0000 . ?
C55 C56 1.527(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 110.31(5) . . ?
C3 P2 P1 111.53(5) . . ?
C2 N1 C7 110.11(12) . . ?
C2 N1 C9 123.63(12) . . ?
C9 N1 C7 116.67(12) . . ?
C2 N2 C8 110.49(12) . . ?
C2 N2 C21 122.60(13) . . ?
C21 N2 C8 118.84(12) . . ?
C4 N3 C5 110.25(12) . . ?
C4 N3 C33 123.27(12) . . ?
C33 N3 C5 115.45(12) . . ?
C4 N4 C6 111.65(13) . . ?
C4 N4 C45 125.55(13) . . ?
C45 N4 C6 119.60(12) . . ?
P1 C1 H1 117.2 . . ?
C2 C1 P1 125.54(12) . . ?
C2 C1 H1 117.2 . . ?
N1 C2 N2 106.61(13) . . ?
C1 C2 N1 128.91(14) . . ?
C1 C2 N2 124.49(14) . . ?
P2 C3 H3 119.1 . . ?
C4 C3 P2 121.75(12) . . ?
C4 C3 H3 119.1 . . ?
N4 C4 N3 107.05(13) . . ?
C3 C4 N3 127.31(14) . . ?
C3 C4 N4 125.63(14) . . ?
N3 C5 H5A 111.2 . . ?
N3 C5 H5B 111.2 . . ?
N3 C5 C6 102.99(13) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N4 C6 C5 102.14(12) . . ?
N4 C6 H6A 111.3 . . ?
N4 C6 H6B 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N1 C7 H7A 111.3 . . ?
N1 C7 H7B 111.3 . . ?
N1 C7 C8 102.19(13) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
N2 C8 C7 101.73(12) . . ?
N2 C8 H8A 111.4 . . ?
N2 C8 H8B 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C10 C9 N1 120.46(14) . . ?
C10 C9 C14 122.08(14) . . ?
C14 C9 N1 117.26(13) . . ?
C9 C10 C19 122.83(15) . . ?
C11 C10 C9 117.70(15) . . ?
C11 C10 C19 119.43(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.36(15) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.71(16) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.20(16) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C16 121.03(14) . . ?
C13 C14 C9 117.87(14) . . ?
C13 C14 C16 121.09(14) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C14 C16 H16 106.9 . . ?
C15 C16 C14 112.20(15) . . ?
C15 C16 H16 106.9 . . ?
C15 C16 C17 110.80(16) . . ?
C17 C16 C14 112.66(14) . . ?
C17 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C10 C19 C18 111.35(16) . . ?
C10 C19 H19 107.7 . . ?
C10 C19 C20 110.85(15) . . ?
C18 C19 H19 107.7 . . ?
C18 C19 C20 111.25(15) . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.59(14) . . ?
C22 C21 C26 121.87(15) . . ?
C26 C21 N2 117.42(14) . . ?
C21 C22 C31 122.42(15) . . ?
C23 C22 C21 117.73(16) . . ?
C23 C22 C31 119.80(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.17(17) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.28(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.95(17) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C28 119.81(15) . . ?
C25 C26 C21 117.94(16) . . ?
C25 C26 C28 122.25(15) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C26 C28 C27 111.37(15) . . ?
C26 C28 H28 107.3 . . ?
C26 C28 C29 113.29(17) . . ?
C27 C28 H28 107.3 . . ?
C27 C28 C29 109.86(16) . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C22 C31 C30 112.42(15) . . ?
C22 C31 H31 108.0 . . ?
C22 C31 C32 109.86(14) . . ?
C30 C31 H31 108.0 . . ?
C30 C31 C32 110.50(15) . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 117.67(13) . . ?
C34 C33 C38 121.62(14) . . ?
C38 C33 N3 120.58(14) . . ?
C33 C34 C43 122.38(14) . . ?
C35 C34 C33 118.12(15) . . ?
C35 C34 C43 119.50(15) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.29(16) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.78(15) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.38(16) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C40 123.53(14) . . ?
C37 C38 C33 117.74(15) . . ?
C37 C38 C40 118.72(14) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C38 C40 C39 110.72(14) . . ?
C38 C40 H40 108.0 . . ?
C38 C40 C41 111.37(14) . . ?
C39 C40 H40 108.0 . . ?
C41 C40 C39 110.72(14) . . ?
C41 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C34 C43 C42 111.47(15) . . ?
C34 C43 H43 107.9 . . ?
C34 C43 C44 110.68(16) . . ?
C42 C43 H43 107.9 . . ?
C42 C43 C44 110.74(16) . . ?
C44 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 117.58(14) . . ?
C46 C45 C50 122.03(14) . . ?
C50 C45 N4 120.27(14) . . ?
C45 C46 C55 121.33(15) . . ?
C47 C46 C45 118.23(15) . . ?
C47 C46 C55 120.45(16) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.73(17) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.26(17) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.52(17) . . ?
C50 C49 H49 119.2 . . ?
C45 C50 C52 122.89(15) . . ?
C49 C50 C45 117.22(16) . . ?
C49 C50 C52 119.86(15) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C50 C52 C51 110.70(16) . . ?
C50 C52 H52 107.9 . . ?
C50 C52 C53 111.87(15) . . ?
C51 C52 H52 107.9 . . ?
C53 C52 C51 110.45(16) . . ?
C53 C52 H52 107.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C46 C55 C54 110.22(15) . . ?
C46 C55 H55 107.8 . . ?
C46 C55 C56 112.36(15) . . ?
C54 C55 H55 107.8 . . ?
C56 C55 C54 110.76(17) . . ?
C56 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

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 C3 C4 -168.85(11) . . . . ?
P1 C1 C2 N1 11.3(2) . . . . ?
P1 C1 C2 N2 -169.42(11) . . . . ?
P2 P1 C1 C2 -168.48(12) . . . . ?
P2 C3 C4 N3 16.9(2) . . . . ?
P2 C3 C4 N4 -163.24(12) . . . . ?
N1 C7 C8 N2 -28.72(15) . . . . ?
N1 C9 C10 C11 178.10(14) . . . . ?
N1 C9 C10 C19 0.4(2) . . . . ?
N1 C9 C14 C13 -177.12(14) . . . . ?
N1 C9 C14 C16 1.7(2) . . . . ?
N2 C21 C22 C23 178.21(15) . . . . ?
N2 C21 C22 C31 0.7(2) . . . . ?
N2 C21 C26 C25 -176.48(15) . . . . ?
N2 C21 C26 C28 4.1(2) . . . . ?
N3 C5 C6 N4 -23.45(17) . . . . ?
N3 C33 C34 C35 -176.52(15) . . . . ?
N3 C33 C34 C43 4.4(2) . . . . ?
N3 C33 C38 C37 178.40(14) . . . . ?
N3 C33 C38 C40 -0.6(2) . . . . ?
N4 C45 C46 C47 -177.35(14) . . . . ?
N4 C45 C46 C55 3.2(2) . . . . ?
N4 C45 C50 C49 177.59(15) . . . . ?
N4 C45 C50 C52 -0.5(2) . . . . ?
C2 N1 C7 C8 24.96(16) . . . . ?
C2 N1 C9 C10 62.5(2) . . . . ?
C2 N1 C9 C14 -122.55(15) . . . . ?
C2 N2 C8 C7 24.87(16) . . . . ?
C2 N2 C21 C22 67.16(19) . . . . ?
C2 N2 C21 C26 -116.83(16) . . . . ?
C4 N3 C5 C6 19.40(17) . . . . ?
C4 N3 C33 C34 -128.53(16) . . . . ?
C4 N3 C33 C38 55.6(2) . . . . ?
C4 N4 C6 C5 21.38(18) . . . . ?
C4 N4 C45 C46 -109.58(17) . . . . ?
C4 N4 C45 C50 74.4(2) . . . . ?
C5 N3 C4 N4 -6.73(17) . . . . ?
C5 N3 C4 C3 173.19(15) . . . . ?
C5 N3 C33 C34 91.05(18) . . . . ?
C5 N3 C33 C38 -84.86(18) . . . . ?
C6 N4 C4 N3 -9.93(17) . . . . ?
C6 N4 C4 C3 170.15(15) . . . . ?
C6 N4 C45 C46 92.37(18) . . . . ?
C6 N4 C45 C50 -83.68(19) . . . . ?
C7 N1 C2 N2 -10.10(16) . . . . ?
C7 N1 C2 C1 169.29(15) . . . . ?
C7 N1 C9 C10 -80.27(18) . . . . ?
C7 N1 C9 C14 94.68(17) . . . . ?
C8 N2 C2 N1 -10.07(16) . . . . ?
C8 N2 C2 C1 170.51(14) . . . . ?
C8 N2 C21 C22 -78.57(19) . . . . ?
C8 N2 C21 C26 97.45(17) . . . . ?
C9 N1 C2 N2 -154.94(13) . . . . ?
C9 N1 C2 C1 24.5(2) . . . . ?
C9 N1 C7 C8 172.51(12) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C9 C10 C19 C18 -122.36(18) . . . . ?
C9 C10 C19 C20 113.21(18) . . . . ?
C9 C14 C16 C15 84.4(2) . . . . ?
C9 C14 C16 C17 -149.69(16) . . . . ?
C10 C9 C14 C13 -2.3(2) . . . . ?
C10 C9 C14 C16 176.55(15) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C10 C19 C18 59.9(2) . . . . ?
C11 C10 C19 C20 -64.5(2) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 -0.2(2) . . . . ?
C12 C13 C14 C16 -179.02(16) . . . . ?
C13 C14 C16 C15 -96.8(2) . . . . ?
C13 C14 C16 C17 29.1(2) . . . . ?
C14 C9 C10 C11 3.4(2) . . . . ?
C14 C9 C10 C19 -174.33(15) . . . . ?
C19 C10 C11 C12 175.69(16) . . . . ?
C21 N2 C2 N1 -158.29(13) . . . . ?
C21 N2 C2 C1 22.3(2) . . . . ?
C21 N2 C8 C7 174.44(13) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C21 C22 C31 C30 -123.55(18) . . . . ?
C21 C22 C31 C32 112.95(18) . . . . ?
C21 C26 C28 C27 77.30(19) . . . . ?
C21 C26 C28 C29 -158.25(17) . . . . ?
C22 C21 C26 C25 -0.5(2) . . . . ?
C22 C21 C26 C28 -179.97(15) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C22 C31 C30 59.0(2) . . . . ?
C23 C22 C31 C32 -64.5(2) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C24 C25 C26 C21 -1.4(3) . . . . ?
C24 C25 C26 C28 177.99(17) . . . . ?
C25 C26 C28 C27 -102.12(19) . . . . ?
C25 C26 C28 C29 22.3(2) . . . . ?
C26 C21 C22 C23 2.4(2) . . . . ?
C26 C21 C22 C31 -175.10(15) . . . . ?
C31 C22 C23 C24 175.19(16) . . . . ?
C33 N3 C4 N4 -148.91(14) . . . . ?
C33 N3 C4 C3 31.0(2) . . . . ?
C33 N3 C5 C6 164.80(13) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C33 C34 C43 C42 126.66(18) . . . . ?
C33 C34 C43 C44 -109.62(19) . . . . ?
C33 C38 C40 C39 113.96(17) . . . . ?
C33 C38 C40 C41 -122.39(16) . . . . ?
C34 C33 C38 C37 2.7(2) . . . . ?
C34 C33 C38 C40 -176.39(15) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C35 C34 C43 C42 -52.4(2) . . . . ?
C35 C34 C43 C44 71.4(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C33 -2.5(3) . . . . ?
C36 C37 C38 C40 176.57(16) . . . . ?
C37 C38 C40 C39 -65.08(19) . . . . ?
C37 C38 C40 C41 58.6(2) . . . . ?
C38 C33 C34 C35 -0.7(2) . . . . ?
C38 C33 C34 C43 -179.69(16) . . . . ?
C43 C34 C35 C36 177.47(17) . . . . ?
C45 N4 C4 N3 -169.45(13) . . . . ?
C45 N4 C4 C3 10.6(2) . . . . ?
C45 N4 C6 C5 -177.72(14) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C45 C46 C55 C54 104.90(19) . . . . ?
C45 C46 C55 C56 -131.05(19) . . . . ?
C45 C50 C52 C51 116.74(19) . . . . ?
C45 C50 C52 C53 -119.60(18) . . . . ?
C46 C45 C50 C49 1.7(2) . . . . ?
C46 C45 C50 C52 -176.42(15) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C46 C55 C54 -74.6(2) . . . . ?
C47 C46 C55 C56 49.5(2) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 C45 -0.9(3) . . . . ?
C48 C49 C50 C52 177.25(17) . . . . ?
C49 C50 C52 C51 -61.4(2) . . . . ?
C49 C50 C52 C53 62.3(2) . . . . ?
C50 C45 C46 C47 -1.4(2) . . . . ?
C50 C45 C46 C55 179.15(15) . . . . ?
C55 C46 C47 C48 179.71(16) . . . . ?


_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 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.904
####################################################################### 
# 
# 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 2270971'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C60 H88 N4 P2 Si), 1.5(C6 H14)'
_chemical_formula_sum            'C129 H197 N8 P4 Si2'
_chemical_formula_weight         2039.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1506(7)
_cell_length_b                   26.0299(16)
_cell_length_c                   21.3810(14)
_cell_angle_alpha                90
_cell_angle_beta                 93.965(3)
_cell_angle_gamma                90
_cell_volume                     6746.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9663
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.26
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1193 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.8040.
The λ/2 correction factor is Not present.
;
_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    1.004
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2230
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73462
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         1.234
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10035
_reflns_number_total             14514
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (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         1.076
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         14514
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1281P)²+10.6607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.2909
_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
 C48-C59 \\sim C48-C58
 with sigma of 0.02
 C48-C57 \\sim C48-C56
 with sigma of 0.04
 C59-C60 \\sim C58-C61
 with sigma of 0.02
 C59-C57 \\sim C58-C56
 with sigma of 0.02
 C60-C57 \\sim C61-C56
 with sigma of 0.04
 C48-C60 \\sim C48-C61
 with sigma of 0.04
3. Others
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=1-FVAR(1)
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=
 Sof(H60B)=Sof(H60C)=FVAR(1)
 Fixed Sof: C62(0.5) H62A(0.5) H62B(0.5) H62C(0.5) C63(0.5) H63A(0.5)
 H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5) H65B(0.5) C66(0.5)
 H66A(0.5) H66B(0.5) C67(0.5) H67A(0.5) H67B(0.5) H67C(0.5) C68(0.5) H68A(0.5)
 H68B(0.5) H68C(0.5) C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5) H70B(0.5)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C18(H18), C21(H21), C30(H30), C33(H33), C42(H42), C45(H45), C54(H54),
 C59(H59), C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C9(H9A,H9B), C010(H01A,H01B), C10(H10A,H10B), C63(H63A,H63B),
  C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C69(H69A,H69B), C70(H70A,H70B)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27),
 C37(H37), C38(H38), C39(H39), C49(H49), C50(H50), C51(H51)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C41(H41A,
 H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,H46C),
 C53(H53A,H53B,H53C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C60(H60A,H60B,
 H60C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C)
;
_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 0.80973(7) 0.35296(3) 0.31362(4) 0.0357(2) Uani 1 1 d . . . . .
P2 P 0.68159(7) 0.29262(4) 0.31722(5) 0.0380(2) Uani 1 1 d . . . . .
Si1 Si 0.71929(13) 0.33737(5) 0.45822(6) 0.0617(4) Uani 1 1 d . . . . .
N1 N 0.8190(3) 0.46521(12) 0.24073(16) 0.0457(8) Uani 1 1 d . . . . .
N2 N 0.6882(2) 0.50025(12) 0.29455(16) 0.0429(7) Uani 1 1 d . . . . .
N3 N 0.7839(3) 0.15503(15) 0.2442(2) 0.0773(15) Uani 1 1 d . . . . .
N4 N 0.6131(2) 0.18441(12) 0.23505(15) 0.0422(7) Uani 1 1 d . . . . .
C00F C 0.7253(3) 0.11732(16) 0.2061(2) 0.0489(9) Uani 1 1 d . . . . .
H00A H 0.7319 0.0829 0.2256 0.059 Uiso 1 1 calc R U . . .
H00B H 0.7536 0.1157 0.1638 0.059 Uiso 1 1 calc R U . . .
C1 C 0.7356(3) 0.41195(14) 0.32089(18) 0.0395(8) Uani 1 1 d . . . . .
H1 H 0.6816 0.4127 0.3510 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7489(3) 0.45530(14) 0.28787(17) 0.0376(7) Uani 1 1 d . . . . .
C3 C 0.7557(3) 0.23706(15) 0.29369(19) 0.0464(9) Uani 1 1 d . . . . .
H3 H 0.8322 0.2366 0.3064 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7182(3) 0.19588(14) 0.26047(19) 0.0436(9) Uani 1 1 d . . . . .
C5 C 0.7750(3) 0.31619(15) 0.38387(17) 0.0430(8) Uani 1 1 d . . . . .
H5 H 0.8337 0.2899 0.3936 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7985(7) 0.3926(2) 0.4933(3) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.8770 0.3837 0.4982 0.151 Uiso 1 1 calc R U . . .
H6B H 0.7720 0.4006 0.5345 0.151 Uiso 1 1 calc R U . . .
H6C H 0.7882 0.4226 0.4659 0.151 Uiso 1 1 calc R U . . .
C7 C 0.7362(6) 0.2819(3) 0.5140(2) 0.0896(19) Uani 1 1 d . . . . .
H7A H 0.6797 0.2560 0.5029 0.134 Uiso 1 1 calc R U . . .
H7B H 0.7280 0.2940 0.5568 0.134 Uiso 1 1 calc R U . . .
H7C H 0.8095 0.2668 0.5113 0.134 Uiso 1 1 calc R U . . .
C8 C 0.5697(5) 0.3561(2) 0.4476(3) 0.0881(18) Uani 1 1 d . . . . .
H8A H 0.5636 0.3911 0.4309 0.132 Uiso 1 1 calc R U . . .
H8B H 0.5368 0.3545 0.4881 0.132 Uiso 1 1 calc R U . . .
H8C H 0.5308 0.3323 0.4182 0.132 Uiso 1 1 calc R U . . .
C9 C 0.8134(4) 0.51969(17) 0.2236(2) 0.0606(12) Uani 1 1 d . . . . .
H9A H 0.8187 0.5244 0.1780 0.073 Uiso 1 1 calc R U . . .
H9B H 0.8729 0.5395 0.2465 0.073 Uiso 1 1 calc R U . . .
C010 C 0.6078(4) 0.1356(2) 0.2026(3) 0.0793(18) Uani 1 1 d . . . . .
H01A H 0.5788 0.1399 0.1585 0.095 Uiso 1 1 calc R U . . .
H01B H 0.5601 0.1111 0.2235 0.095 Uiso 1 1 calc R U . . .
C10 C 0.7020(4) 0.53540(17) 0.2431(2) 0.0577(11) Uani 1 1 d . . . . .
H10A H 0.7016 0.5716 0.2572 0.069 Uiso 1 1 calc R U . . .
H10B H 0.6440 0.5305 0.2088 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5964(3) 0.50487(14) 0.3331(2) 0.0450(9) Uani 1 1 d . . . . .
C12 C 0.4965(3) 0.48067(16) 0.3163(2) 0.0536(10) Uani 1 1 d . . . . .
C13 C 0.4106(4) 0.48676(19) 0.3557(3) 0.0681(13) Uani 1 1 d . . . . .
H13 H 0.3420 0.4704 0.3452 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4227(4) 0.5154(2) 0.4086(3) 0.0770(15) Uani 1 1 d . . . . .
H14 H 0.3630 0.5187 0.4347 0.092 Uiso 1 1 calc R U . . .
C15 C 0.5219(5) 0.5400(2) 0.4247(3) 0.0713(14) Uani 1 1 d . . . . .
H15 H 0.5297 0.5603 0.4617 0.086 Uiso 1 1 calc R U . . .
C16 C 0.6103(4) 0.53528(17) 0.3868(2) 0.0548(10) Uani 1 1 d . . . . .
C17 C 0.7762(7) 0.5488(4) 0.4620(4) 0.144(4) Uani 1 1 d . . . . .
H17A H 0.7291 0.5548 0.4967 0.216 Uiso 1 1 calc R U . . .
H17B H 0.8442 0.5689 0.4688 0.216 Uiso 1 1 calc R U . . .
H17C H 0.7945 0.5122 0.4600 0.216 Uiso 1 1 calc R U . . .
C18 C 0.7174(4) 0.5647(2) 0.4027(3) 0.0723(14) Uani 1 1 d . . . . .
H18 H 0.7674 0.5563 0.3688 0.087 Uiso 1 1 calc R U . . .
C19 C 0.6946(7) 0.6228(3) 0.3980(5) 0.139(4) Uani 1 1 d . . . . .
H19A H 0.6451 0.6299 0.3608 0.209 Uiso 1 1 calc R U . . .
H19B H 0.7643 0.6413 0.3946 0.209 Uiso 1 1 calc R U . . .
H19C H 0.6600 0.6344 0.4356 0.209 Uiso 1 1 calc R U . . .
C20 C 0.4405(4) 0.39507(19) 0.2682(3) 0.0805(17) Uani 1 1 d . . . . .
H20A H 0.3714 0.3954 0.2893 0.121 Uiso 1 1 calc R U . . .
H20B H 0.4977 0.3775 0.2948 0.121 Uiso 1 1 calc R U . . .
H20C H 0.4293 0.3769 0.2282 0.121 Uiso 1 1 calc R U . . .
C21 C 0.4768(4) 0.45053(18) 0.2564(3) 0.0622(12) Uani 1 1 d . . . . .
H21 H 0.5479 0.4492 0.2355 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3917(4) 0.4780(2) 0.2121(3) 0.0792(16) Uani 1 1 d . . . . .
H22A H 0.3846 0.4598 0.1719 0.119 Uiso 1 1 calc R U . . .
H22B H 0.4158 0.5134 0.2054 0.119 Uiso 1 1 calc R U . . .
H22C H 0.3202 0.4783 0.2307 0.119 Uiso 1 1 calc R U . . .
C23 C 0.9225(3) 0.43998(15) 0.23469(18) 0.0434(8) Uani 1 1 d . . . . .
C24 C 1.0076(3) 0.44359(15) 0.2821(2) 0.0480(9) Uani 1 1 d . . . . .
C25 C 1.1057(3) 0.41833(19) 0.2732(2) 0.0614(12) Uani 1 1 d . . . . .
H25 H 1.1638 0.4195 0.3053 0.074 Uiso 1 1 calc R U . . .
C26 C 1.1208(4) 0.39186(19) 0.2194(3) 0.0669(13) Uani 1 1 d . . . . .
H26 H 1.1885 0.3745 0.2146 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0387(4) 0.39015(19) 0.1720(2) 0.0652(13) Uani 1 1 d . . . . .
H27 H 1.0507 0.3724 0.1343 0.078 Uiso 1 1 calc R U . . .
C28 C 0.9376(4) 0.41424(18) 0.1789(2) 0.0542(10) Uani 1 1 d . . . . .
C29 C 0.8274(5) 0.3581(3) 0.1009(3) 0.0890(18) Uani 1 1 d . . . . .
H29A H 0.8925 0.3455 0.0810 0.134 Uiso 1 1 calc R U . . .
H29B H 0.7639 0.3584 0.0701 0.134 Uiso 1 1 calc R U . . .
H29C H 0.8119 0.3354 0.1358 0.134 Uiso 1 1 calc R U . . .
C30 C 0.8492(5) 0.4125(2) 0.1256(2) 0.0711(14) Uani 1 1 d . . . . .
H30 H 0.7792 0.4260 0.1413 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8826(6) 0.4477(3) 0.0719(3) 0.098(2) Uani 1 1 d . . . . .
H31A H 0.8982 0.4823 0.0884 0.146 Uiso 1 1 calc R U . . .
H31B H 0.8222 0.4494 0.0392 0.146 Uiso 1 1 calc R U . . .
H31C H 0.9487 0.4339 0.0542 0.146 Uiso 1 1 calc R U . . .
C32 C 1.0223(5) 0.4440(2) 0.4001(3) 0.0758(14) Uani 1 1 d . . . . .
H32A H 1.0989 0.4319 0.4014 0.114 Uiso 1 1 calc R U . . .
H32B H 0.9725 0.4143 0.4003 0.114 Uiso 1 1 calc R U . . .
H32C H 1.0120 0.4655 0.4368 0.114 Uiso 1 1 calc R U . . .
C33 C 0.9968(4) 0.47484(18) 0.3411(2) 0.0573(11) Uani 1 1 d . . . . .
H33 H 0.9185 0.4866 0.3412 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0699(4) 0.5227(2) 0.3414(3) 0.0769(15) Uani 1 1 d . . . . .
H34A H 1.0623 0.5420 0.3801 0.115 Uiso 1 1 calc R U . . .
H34B H 1.0472 0.5443 0.3052 0.115 Uiso 1 1 calc R U . . .
H34C H 1.1470 0.5123 0.3389 0.115 Uiso 1 1 calc R U . . .
C35 C 0.8966(3) 0.14921(16) 0.2682(2) 0.0557(11) Uani 1 1 d . . . . .
C36 C 0.9183(4) 0.1223(2) 0.3234(2) 0.0632(13) Uani 1 1 d . . . . .
C37 C 1.0282(4) 0.1179(2) 0.3464(2) 0.0671(13) Uani 1 1 d . . . . .
H37 H 1.0452 0.1000 0.3845 0.081 Uiso 1 1 calc R U . . .
C38 C 1.1113(4) 0.13872(18) 0.3154(3) 0.0634(13) Uani 1 1 d . . . . .
H38 H 1.1854 0.1355 0.3322 0.076 Uiso 1 1 calc R U . . .
C39 C 1.0883(4) 0.16450(18) 0.2597(3) 0.0650(13) Uani 1 1 d . . . . .
H39 H 1.1470 0.1781 0.2376 0.078 Uiso 1 1 calc R U . . .
C40 C 0.9801(4) 0.17064(17) 0.2355(3) 0.0654(13) Uani 1 1 d . . . . .
C41 C 0.8101(5) 0.1315(4) 0.4181(3) 0.113(3) Uani 1 1 d . . . . .
H41A H 0.8784 0.1328 0.4453 0.170 Uiso 1 1 calc R U . . .
H41B H 0.7513 0.1161 0.4411 0.170 Uiso 1 1 calc R U . . .
H41C H 0.7888 0.1664 0.4051 0.170 Uiso 1 1 calc R U . . .
C42 C 0.8288(5) 0.0989(4) 0.3600(3) 0.104(3) Uani 1 1 d . . . . .
H42 H 0.7590 0.1004 0.3324 0.125 Uiso 1 1 calc R U . . .
C43 C 0.8495(8) 0.0423(4) 0.3762(4) 0.139(4) Uani 1 1 d . . . . .
H43A H 0.8634 0.0233 0.3380 0.208 Uiso 1 1 calc R U . . .
H43B H 0.7845 0.0280 0.3947 0.208 Uiso 1 1 calc R U . . .
H43C H 0.9137 0.0395 0.4063 0.208 Uiso 1 1 calc R U . . .
C44 C 1.0010(12) 0.1710(4) 0.1211(5) 0.186(5) Uani 1 1 d . . . . .
H44A H 0.9723 0.1865 0.0815 0.278 Uiso 1 1 calc R U . . .
H44B H 0.9785 0.1349 0.1223 0.278 Uiso 1 1 calc R U . . .
H44C H 1.0817 0.1732 0.1244 0.278 Uiso 1 1 calc R U . . .
C45 C 0.9563(6) 0.1991(3) 0.1744(4) 0.113(3) Uani 1 1 d . . . . .
H45 H 0.8743 0.2004 0.1663 0.135 Uiso 1 1 calc R U . . .
C46 C 0.9979(8) 0.2556(3) 0.1802(5) 0.159(4) Uani 1 1 d . . . . .
H46A H 1.0768 0.2567 0.1734 0.239 Uiso 1 1 calc R U . . .
H46B H 0.9860 0.2687 0.2222 0.239 Uiso 1 1 calc R U . . .
H46C H 0.9572 0.2769 0.1487 0.239 Uiso 1 1 calc R U . . .
C47 C 0.5145(3) 0.21102(15) 0.24779(19) 0.0446(9) Uani 1 1 d . . . . .
C48 C 0.4629(3) 0.24212(16) 0.2004(2) 0.0513(10) Uani 1 1 d D . . . .
C49 C 0.3627(4) 0.26524(17) 0.2121(2) 0.0608(12) Uani 1 1 d . . . . .
H49 H 0.3257 0.2859 0.1805 0.073 Uiso 1 1 calc R U . . .
C50 C 0.3169(4) 0.25871(19) 0.2681(3) 0.0650(13) Uani 1 1 d . . . . .
H50 H 0.2490 0.2750 0.2754 0.078 Uiso 1 1 calc R U . . .
C51 C 0.3690(3) 0.22854(17) 0.3142(2) 0.0569(11) Uani 1 1 d . . . . .
H51 H 0.3362 0.2245 0.3530 0.068 Uiso 1 1 calc R U . . .
C52 C 0.4680(3) 0.20393(15) 0.3054(2) 0.0459(9) Uani 1 1 d . . . . .
C53 C 0.5241(7) 0.1957(2) 0.4207(3) 0.098(2) Uani 1 1 d . . . . .
H53A H 0.5520 0.2310 0.4184 0.147 Uiso 1 1 calc R U . . .
H53B H 0.5715 0.1760 0.4508 0.147 Uiso 1 1 calc R U . . .
H53C H 0.4487 0.1964 0.4342 0.147 Uiso 1 1 calc R U . . .
C54 C 0.5240(3) 0.17110(16) 0.3572(2) 0.0496(9) Uani 1 1 d . . . . .
H54 H 0.6028 0.1669 0.3474 0.060 Uiso 1 1 calc R U . . .
C55 C 0.4747(7) 0.1186(2) 0.3582(4) 0.141(4) Uani 1 1 d . . . . .
H55A H 0.3995 0.1208 0.3718 0.211 Uiso 1 1 calc R U . . .
H55B H 0.5195 0.0968 0.3874 0.211 Uiso 1 1 calc R U . . .
H55C H 0.4728 0.1037 0.3160 0.211 Uiso 1 1 calc R U . . .
C57 C 0.5968(11) 0.2858(6) 0.1454(5) 0.062(4) Uani 0.445(18) 1 d D . P A 1
H57A H 0.5631 0.3169 0.1617 0.093 Uiso 0.445(18) 1 calc R U P A 1
H57B H 0.6265 0.2935 0.1050 0.093 Uiso 0.445(18) 1 calc R U P A 1
H57C H 0.6566 0.2742 0.1752 0.093 Uiso 0.445(18) 1 calc R U P A 1
C59 C 0.5106(17) 0.2441(7) 0.1369(6) 0.053(5) Uani 0.445(18) 1 d D . P A 1
H59 H 0.5446 0.2105 0.1263 0.063 Uiso 0.445(18) 1 calc R U P A 1
C60 C 0.4190(11) 0.2600(6) 0.0863(6) 0.064(4) Uani 0.445(18) 1 d D . P A 1
H60A H 0.3577 0.2355 0.0864 0.096 Uiso 0.445(18) 1 calc R U P A 1
H60B H 0.4491 0.2600 0.0450 0.096 Uiso 0.445(18) 1 calc R U P A 1
H60C H 0.3922 0.2945 0.0957 0.096 Uiso 0.445(18) 1 calc R U P A 1
C56 C 0.5444(12) 0.3141(5) 0.1333(6) 0.084(4) Uani 0.555(18) 1 d D . P A 2
H56A H 0.4747 0.3331 0.1305 0.126 Uiso 0.555(18) 1 calc R U P A 2
H56B H 0.5817 0.3188 0.0945 0.126 Uiso 0.555(18) 1 calc R U P A 2
H56C H 0.5917 0.3269 0.1689 0.126 Uiso 0.555(18) 1 calc R U P A 2
C58 C 0.5213(14) 0.2575(7) 0.1426(5) 0.060(5) Uani 0.555(18) 1 d D . P A 2
H58 H 0.5954 0.2406 0.1475 0.072 Uiso 0.555(18) 1 calc R U P A 2
C61 C 0.4645(13) 0.2351(7) 0.0813(5) 0.089(4) Uani 0.555(18) 1 d D . P A 2
H61A H 0.4657 0.1975 0.0833 0.134 Uiso 0.555(18) 1 calc R U P A 2
H61B H 0.5039 0.2466 0.0454 0.134 Uiso 0.555(18) 1 calc R U P A 2
H61C H 0.3879 0.2470 0.0765 0.134 Uiso 0.555(18) 1 calc R U P A 2
C62 C 1.2101(16) 0.3192(8) 0.4167(9) 0.141(6) Uiso 0.5 1 d . . P . .
H62A H 1.2341 0.3347 0.3782 0.212 Uiso 0.5 1 calc R U P . .
H62B H 1.2681 0.2964 0.4348 0.212 Uiso 0.5 1 calc R U P . .
H62C H 1.1956 0.3463 0.4469 0.212 Uiso 0.5 1 calc R U P . .
C63 C 1.1110(12) 0.2900(6) 0.4025(7) 0.096(4) Uiso 0.5 1 d . . P . .
H63A H 1.1182 0.2698 0.3638 0.116 Uiso 0.5 1 calc R U P . .
H63B H 1.0476 0.3137 0.3951 0.116 Uiso 0.5 1 calc R U P . .
C64 C 1.0914(12) 0.2555(6) 0.4543(7) 0.101(4) Uiso 0.5 1 d . . P . .
H64A H 1.0170 0.2405 0.4456 0.121 Uiso 0.5 1 calc R U P . .
H64B H 1.0881 0.2770 0.4924 0.121 Uiso 0.5 1 calc R U P . .
C65 C 1.1719(8) 0.2103(4) 0.4713(5) 0.063(2) Uiso 0.5 1 d . . P . .
H65A H 1.1856 0.1936 0.4310 0.076 Uiso 0.5 1 calc R U P . .
H65B H 1.2425 0.2265 0.4864 0.076 Uiso 0.5 1 calc R U P . .
C66 C 1.1552(11) 0.1695(5) 0.5139(6) 0.087(3) Uiso 0.5 1 d . . P . .
H66A H 1.0771 0.1591 0.5059 0.104 Uiso 0.5 1 calc R U P . .
H66B H 1.1611 0.1852 0.5561 0.104 Uiso 0.5 1 calc R U P . .
C67 C 1.2209(12) 0.1194(6) 0.5199(7) 0.104(4) Uiso 0.5 1 d . . P . .
H67A H 1.1965 0.0962 0.4856 0.156 Uiso 0.5 1 calc R U P . .
H67B H 1.2085 0.1030 0.5601 0.156 Uiso 0.5 1 calc R U P . .
H67C H 1.2996 0.1268 0.5179 0.156 Uiso 0.5 1 calc R U P . .
C68 C 0.550(2) 0.4252(10) 0.0737(11) 0.176(9) Uiso 0.5 1 d . . P . .
H68A H 0.6060 0.4048 0.0541 0.264 Uiso 0.5 1 calc R U P . .
H68B H 0.4786 0.4208 0.0502 0.264 Uiso 0.5 1 calc R U P . .
H68C H 0.5445 0.4136 0.1170 0.264 Uiso 0.5 1 calc R U P . .
C69 C 0.5819(16) 0.4803(8) 0.0735(9) 0.137(6) Uiso 0.5 1 d . . P . .
H69A H 0.6606 0.4838 0.0883 0.165 Uiso 0.5 1 calc R U P . .
H69B H 0.5374 0.4996 0.1027 0.165 Uiso 0.5 1 calc R U P . .
C70 C 0.5641(12) 0.5027(7) 0.0088(8) 0.118(5) Uiso 0.5 1 d . . P . .
H70A H 0.6069 0.4834 -0.0213 0.142 Uiso 0.5 1 calc R U P . .
H70B H 0.5869 0.5392 0.0086 0.142 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.2166(13) . ?
P1 C1 1.792(4) . ?
P1 C5 1.854(4) . ?
P2 C3 1.794(4) . ?
P2 C5 1.863(4) . ?
Si1 C5 1.854(4) . ?
Si1 C6 1.859(6) . ?
Si1 C7 1.874(6) . ?
Si1 C8 1.880(6) . ?
N1 C2 1.389(5) . ?
N1 C9 1.465(5) . ?
N1 C23 1.432(5) . ?
N2 C2 1.396(4) . ?
N2 C10 1.449(5) . ?
N2 C11 1.436(5) . ?
N3 C00F 1.434(5) . ?
N3 C4 1.389(5) . ?
N3 C35 1.436(5) . ?
N4 C4 1.385(5) . ?
N4 C010 1.448(5) . ?
N4 C47 1.427(5) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C010 1.502(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.347(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.348(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.502(6) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.393(6) . ?
C11 C16 1.396(6) . ?
C12 C13 1.395(6) . ?
C12 C21 1.506(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(7) . ?
C16 C18 1.528(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.471(9) . ?
C18 H18 1.0000 . ?
C18 C19 1.541(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C21 1.536(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.530(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.400(6) . ?
C23 C28 1.392(6) . ?
C24 C25 1.386(6) . ?
C24 C33 1.515(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.364(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(6) . ?
C28 C30 1.512(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.527(8) . ?
C30 H30 1.0000 . ?
C30 C31 1.546(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C33 1.508(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.529(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.382(7) . ?
C35 C40 1.388(7) . ?
C36 C37 1.395(6) . ?
C36 C42 1.512(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.358(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(7) . ?
C40 C45 1.512(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.534(9) . ?
C42 H42 1.0000 . ?
C42 C43 1.530(12) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C45 1.489(13) . ?
C45 H45 1.0000 . ?
C45 C46 1.557(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.409(6) . ?
C47 C52 1.402(6) . ?
C48 C49 1.397(6) . ?
C48 C59 1.514(13) . ?
C48 C58 1.520(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(6) . ?
C52 C54 1.522(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.502(7) . ?
C54 H54 1.0000 . ?
C54 C55 1.493(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C59 1.511(16) . ?
C59 H59 1.0000 . ?
C59 C60 1.553(17) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C58 1.515(15) . ?
C58 H58 1.0000 . ?
C58 C61 1.552(13) . ?
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 1.44(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.458(18) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.559(17) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.422(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.530(18) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C69 1.49(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.50(2) . ?
C70 C70 1.58(3) 3_665 ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 104.21(12) . . ?
C1 P1 C5 103.18(18) . . ?
C5 P1 P2 53.58(12) . . ?
C3 P2 P1 101.18(14) . . ?
C3 P2 C5 100.88(18) . . ?
C5 P2 P1 53.21(12) . . ?
C5 Si1 C6 111.5(2) . . ?
C5 Si1 C7 106.6(3) . . ?
C5 Si1 C8 112.4(2) . . ?
C6 Si1 C7 107.9(3) . . ?
C6 Si1 C8 108.5(3) . . ?
C7 Si1 C8 109.8(3) . . ?
C2 N1 C9 109.9(3) . . ?
C2 N1 C23 124.6(3) . . ?
C23 N1 C9 116.6(3) . . ?
C2 N2 C10 111.2(3) . . ?
C2 N2 C11 124.4(3) . . ?
C11 N2 C10 121.2(3) . . ?
C00F N3 C35 123.7(3) . . ?
C4 N3 C00F 113.3(3) . . ?
C4 N3 C35 122.8(3) . . ?
C4 N4 C010 112.8(3) . . ?
C4 N4 C47 125.7(3) . . ?
C47 N4 C010 120.5(3) . . ?
N3 C00F H00A 110.9 . . ?
N3 C00F H00B 110.9 . . ?
N3 C00F C010 104.2(3) . . ?
H00A C00F H00B 108.9 . . ?
C010 C00F H00A 110.9 . . ?
C010 C00F H00B 110.9 . . ?
P1 C1 H1 116.8 . . ?
C2 C1 P1 126.4(3) . . ?
C2 C1 H1 116.8 . . ?
N1 C2 N2 105.9(3) . . ?
C1 C2 N1 129.6(3) . . ?
C1 C2 N2 124.4(3) . . ?
P2 C3 H3 115.5 . . ?
C4 C3 P2 129.1(3) . . ?
C4 C3 H3 115.5 . . ?
N4 C4 N3 105.5(3) . . ?
C3 C4 N3 124.1(3) . . ?
C3 C4 N4 130.4(3) . . ?
P1 C5 P2 73.21(14) . . ?
P1 C5 Si1 131.1(2) . . ?
P1 C5 H5 108.8 . . ?
P2 C5 H5 108.8 . . ?
Si1 C5 P2 121.0(2) . . ?
Si1 C5 H5 108.8 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 111.2 . . ?
N1 C9 H9B 111.2 . . ?
N1 C9 C10 102.8(3) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
N4 C010 C00F 104.1(3) . . ?
N4 C010 H01A 110.9 . . ?
N4 C010 H01B 110.9 . . ?
C00F C010 H01A 110.9 . . ?
C00F C010 H01B 110.9 . . ?
H01A C010 H01B 109.0 . . ?
N2 C10 C9 101.1(3) . . ?
N2 C10 H10A 111.5 . . ?
N2 C10 H10B 111.5 . . ?
C9 C10 H10A 111.5 . . ?
C9 C10 H10B 111.5 . . ?
H10A C10 H10B 109.4 . . ?
C12 C11 N2 120.8(4) . . ?
C12 C11 C16 121.5(4) . . ?
C16 C11 N2 117.7(4) . . ?
C11 C12 C13 117.9(4) . . ?
C11 C12 C21 122.6(4) . . ?
C13 C12 C21 119.4(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C18 121.3(4) . . ?
C15 C16 C11 118.3(4) . . ?
C15 C16 C18 120.3(4) . . ?
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 . . ?
C16 C18 H18 106.3 . . ?
C16 C18 C19 109.3(5) . . ?
C17 C18 C16 114.0(5) . . ?
C17 C18 H18 106.3 . . ?
C17 C18 C19 113.9(7) . . ?
C19 C18 H18 106.3 . . ?
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 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
C12 C21 C20 112.3(5) . . ?
C12 C21 H21 107.9 . . ?
C12 C21 C22 110.1(4) . . ?
C20 C21 H21 107.9 . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 120.9(4) . . ?
C28 C23 N1 117.8(4) . . ?
C28 C23 C24 121.2(4) . . ?
C23 C24 C33 122.5(4) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C33 119.6(4) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 118.4(4) . . ?
C23 C28 C30 122.1(4) . . ?
C27 C28 C30 119.5(4) . . ?
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 . . ?
C28 C30 C29 112.7(5) . . ?
C28 C30 H30 108.2 . . ?
C28 C30 C31 109.4(5) . . ?
C29 C30 H30 108.2 . . ?
C29 C30 C31 110.0(5) . . ?
C31 C30 H30 108.2 . . ?
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 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
C24 C33 H33 107.6 . . ?
C24 C33 C34 110.9(4) . . ?
C32 C33 C24 112.7(4) . . ?
C32 C33 H33 107.6 . . ?
C32 C33 C34 110.2(4) . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N3 118.7(5) . . ?
C36 C35 C40 122.0(4) . . ?
C40 C35 N3 119.3(5) . . ?
C35 C36 C37 117.6(5) . . ?
C35 C36 C42 123.0(4) . . ?
C37 C36 C42 119.4(5) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(5) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C45 121.9(5) . . ?
C39 C40 C35 118.3(5) . . ?
C39 C40 C45 119.8(5) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
C36 C42 C41 110.4(6) . . ?
C36 C42 H42 106.9 . . ?
C36 C42 C43 113.1(6) . . ?
C41 C42 H42 106.9 . . ?
C43 C42 C41 112.3(6) . . ?
C43 C42 H42 106.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C40 C45 H45 107.2 . . ?
C40 C45 C46 110.6(6) . . ?
C44 C45 C40 111.3(7) . . ?
C44 C45 H45 107.2 . . ?
C44 C45 C46 113.0(8) . . ?
C46 C45 H45 107.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N4 118.6(4) . . ?
C52 C47 N4 119.9(4) . . ?
C52 C47 C48 121.4(4) . . ?
C47 C48 C59 119.1(9) . . ?
C47 C48 C58 121.7(8) . . ?
C49 C48 C47 118.0(4) . . ?
C49 C48 C59 122.5(9) . . ?
C49 C48 C58 119.6(8) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.1(4) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.6(5) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C54 121.7(3) . . ?
C51 C52 C47 117.7(4) . . ?
C51 C52 C54 120.6(4) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C52 C54 H54 107.2 . . ?
C53 C54 C52 112.9(4) . . ?
C53 C54 H54 107.2 . . ?
C55 C54 C52 111.4(4) . . ?
C55 C54 C53 110.7(5) . . ?
C55 C54 H54 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C57 H57A 109.5 . . ?
C59 C57 H57B 109.5 . . ?
C59 C57 H57C 109.5 . . ?
C48 C59 H59 111.3 . . ?
C48 C59 C60 109.5(13) . . ?
C57 C59 C48 102.8(11) . . ?
C57 C59 H59 111.3 . . ?
C57 C59 C60 110.5(13) . . ?
C60 C59 H59 111.3 . . ?
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 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C56 H56A 109.5 . . ?
C58 C56 H56B 109.5 . . ?
C58 C56 H56C 109.5 . . ?
C48 C58 H58 105.5 . . ?
C48 C58 C61 112.5(10) . . ?
C56 C58 C48 117.6(11) . . ?
C56 C58 H58 105.5 . . ?
C56 C58 C61 109.2(11) . . ?
C61 C58 H58 105.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 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 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
C62 C63 C64 110.0(14) . . ?
H63A C63 H63B 108.2 . . ?
C64 C63 H63A 109.7 . . ?
C64 C63 H63B 109.7 . . ?
C63 C64 H64A 107.2 . . ?
C63 C64 H64B 107.2 . . ?
C63 C64 C65 120.6(12) . . ?
H64A C64 H64B 106.8 . . ?
C65 C64 H64A 107.2 . . ?
C65 C64 H64B 107.2 . . ?
C64 C65 H65A 105.6 . . ?
C64 C65 H65B 105.6 . . ?
H65A C65 H65B 106.1 . . ?
C66 C65 C64 126.8(10) . . ?
C66 C65 H65A 105.6 . . ?
C66 C65 H65B 105.6 . . ?
C65 C66 H66A 105.7 . . ?
C65 C66 H66B 105.7 . . ?
C65 C66 C67 126.5(11) . . ?
H66A C66 H66B 106.1 . . ?
C67 C66 H66A 105.7 . . ?
C67 C66 H66B 105.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 C70 110.8(17) . . ?
H69A C69 H69B 108.1 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C69 C70 C70 105.2(17) . 3_665 ?
C69 C70 H70A 110.7 . . ?
C69 C70 H70B 110.7 . . ?
C70 C70 H70A 110.7 3_665 . ?
C70 C70 H70B 110.7 3_665 . ?
H70A C70 H70B 108.8 . . ?

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 C3 C4 -146.6(4) . . . . ?
P1 P2 C5 Si1 128.4(3) . . . . ?
P1 C1 C2 N1 1.2(6) . . . . ?
P1 C1 C2 N2 179.2(3) . . . . ?
P2 P1 C1 C2 -137.6(3) . . . . ?
P2 P1 C5 Si1 -116.8(3) . . . . ?
P2 C3 C4 N3 179.2(4) . . . . ?
P2 C3 C4 N4 0.0(7) . . . . ?
N1 C9 C10 N2 28.9(5) . . . . ?
N1 C23 C24 C25 -179.9(4) . . . . ?
N1 C23 C24 C33 -1.4(6) . . . . ?
N1 C23 C28 C27 179.1(4) . . . . ?
N1 C23 C28 C30 0.2(6) . . . . ?
N2 C11 C12 C13 -179.9(4) . . . . ?
N2 C11 C12 C21 -2.6(6) . . . . ?
N2 C11 C16 C15 -179.9(4) . . . . ?
N2 C11 C16 C18 2.7(6) . . . . ?
N3 C00F C010 N4 4.6(6) . . . . ?
N3 C35 C36 C37 -178.9(4) . . . . ?
N3 C35 C36 C42 -0.5(7) . . . . ?
N3 C35 C40 C39 -180.0(4) . . . . ?
N3 C35 C40 C45 -1.3(7) . . . . ?
N4 C47 C48 C49 175.9(4) . . . . ?
N4 C47 C48 C59 3.0(10) . . . . ?
N4 C47 C48 C58 -13.8(9) . . . . ?
N4 C47 C52 C51 -176.7(3) . . . . ?
N4 C47 C52 C54 4.2(5) . . . . ?
C00F N3 C4 N4 2.3(6) . . . . ?
C00F N3 C4 C3 -177.0(4) . . . . ?
C00F N3 C35 C36 -84.5(6) . . . . ?
C00F N3 C35 C40 95.5(6) . . . . ?
C1 P1 C5 P2 98.08(16) . . . . ?
C1 P1 C5 Si1 -18.7(3) . . . . ?
C2 N1 C9 C10 -23.9(5) . . . . ?
C2 N1 C23 C24 -60.9(5) . . . . ?
C2 N1 C23 C28 122.6(4) . . . . ?
C2 N2 C10 C9 -26.3(5) . . . . ?
C2 N2 C11 C12 -70.4(5) . . . . ?
C2 N2 C11 C16 111.0(4) . . . . ?
C3 P2 C5 P1 95.90(17) . . . . ?
C3 P2 C5 Si1 -135.8(2) . . . . ?
C4 N3 C00F C010 -4.4(6) . . . . ?
C4 N3 C35 C36 89.5(6) . . . . ?
C4 N3 C35 C40 -90.6(6) . . . . ?
C4 N4 C010 C00F -3.5(6) . . . . ?
C4 N4 C47 C48 108.9(4) . . . . ?
C4 N4 C47 C52 -74.2(5) . . . . ?
C5 P1 C1 C2 167.1(3) . . . . ?
C5 P2 C3 C4 159.1(4) . . . . ?
C6 Si1 C5 P1 -49.6(4) . . . . ?
C6 Si1 C5 P2 -144.0(3) . . . . ?
C7 Si1 C5 P1 -167.2(3) . . . . ?
C7 Si1 C5 P2 98.4(3) . . . . ?
C8 Si1 C5 P1 72.5(4) . . . . ?
C8 Si1 C5 P2 -21.9(3) . . . . ?
C9 N1 C2 N2 8.1(4) . . . . ?
C9 N1 C2 C1 -173.6(4) . . . . ?
C9 N1 C23 C24 83.0(5) . . . . ?
C9 N1 C23 C28 -93.6(5) . . . . ?
C010 N4 C4 N3 0.9(6) . . . . ?
C010 N4 C4 C3 -179.8(5) . . . . ?
C010 N4 C47 C48 -83.4(5) . . . . ?
C010 N4 C47 C52 93.5(5) . . . . ?
C10 N2 C2 N1 12.2(4) . . . . ?
C10 N2 C2 C1 -166.2(4) . . . . ?
C10 N2 C11 C12 87.6(5) . . . . ?
C10 N2 C11 C16 -90.9(5) . . . . ?
C11 N2 C2 N1 172.1(3) . . . . ?
C11 N2 C2 C1 -6.2(6) . . . . ?
C11 N2 C10 C9 173.0(4) . . . . ?
C11 C12 C13 C14 0.4(7) . . . . ?
C11 C12 C21 C20 123.8(5) . . . . ?
C11 C12 C21 C22 -112.5(5) . . . . ?
C11 C16 C18 C17 -117.8(7) . . . . ?
C11 C16 C18 C19 113.5(6) . . . . ?
C12 C11 C16 C15 1.5(7) . . . . ?
C12 C11 C16 C18 -175.8(4) . . . . ?
C12 C13 C14 C15 0.5(8) . . . . ?
C13 C12 C21 C20 -59.0(6) . . . . ?
C13 C12 C21 C22 64.7(6) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C14 C15 C16 C18 176.7(5) . . . . ?
C15 C16 C18 C17 64.9(8) . . . . ?
C15 C16 C18 C19 -63.8(8) . . . . ?
C16 C11 C12 C13 -1.4(7) . . . . ?
C16 C11 C12 C21 175.8(4) . . . . ?
C21 C12 C13 C14 -177.0(5) . . . . ?
C23 N1 C2 N2 153.9(4) . . . . ?
C23 N1 C2 C1 -27.8(6) . . . . ?
C23 N1 C9 C10 -172.8(4) . . . . ?
C23 C24 C25 C26 1.8(7) . . . . ?
C23 C24 C33 C32 126.3(4) . . . . ?
C23 C24 C33 C34 -109.7(5) . . . . ?
C23 C28 C30 C29 -130.5(5) . . . . ?
C23 C28 C30 C31 106.8(5) . . . . ?
C24 C23 C28 C27 2.5(6) . . . . ?
C24 C23 C28 C30 -176.4(4) . . . . ?
C24 C25 C26 C27 0.8(8) . . . . ?
C25 C24 C33 C32 -55.3(6) . . . . ?
C25 C24 C33 C34 68.8(6) . . . . ?
C25 C26 C27 C28 -1.7(8) . . . . ?
C26 C27 C28 C23 0.1(7) . . . . ?
C26 C27 C28 C30 179.0(5) . . . . ?
C27 C28 C30 C29 50.6(6) . . . . ?
C27 C28 C30 C31 -72.1(6) . . . . ?
C28 C23 C24 C25 -3.4(6) . . . . ?
C28 C23 C24 C33 175.1(4) . . . . ?
C33 C24 C25 C26 -176.8(4) . . . . ?
C35 N3 C00F C010 170.0(5) . . . . ?
C35 N3 C4 N4 -172.2(5) . . . . ?
C35 N3 C4 C3 8.5(8) . . . . ?
C35 C36 C37 C38 -0.9(7) . . . . ?
C35 C36 C42 C41 -104.1(6) . . . . ?
C35 C36 C42 C43 129.2(6) . . . . ?
C35 C40 C45 C44 -113.4(8) . . . . ?
C35 C40 C45 C46 120.1(7) . . . . ?
C36 C35 C40 C39 0.0(7) . . . . ?
C36 C35 C40 C45 178.6(6) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C37 C36 C42 C41 74.3(8) . . . . ?
C37 C36 C42 C43 -52.4(7) . . . . ?
C37 C38 C39 C40 1.8(7) . . . . ?
C38 C39 C40 C35 -1.5(7) . . . . ?
C38 C39 C40 C45 179.8(6) . . . . ?
C39 C40 C45 C44 65.2(8) . . . . ?
C39 C40 C45 C46 -61.3(9) . . . . ?
C40 C35 C36 C37 1.2(7) . . . . ?
C40 C35 C36 C42 179.6(5) . . . . ?
C42 C36 C37 C38 -179.4(6) . . . . ?
C47 N4 C4 N3 169.4(4) . . . . ?
C47 N4 C4 C3 -11.3(7) . . . . ?
C47 N4 C010 C00F -172.7(4) . . . . ?
C47 C48 C49 C50 1.2(6) . . . . ?
C47 C48 C59 C57 -86.6(13) . . . . ?
C47 C48 C59 C60 156.0(10) . . . . ?
C47 C48 C58 C56 -116.1(12) . . . . ?
C47 C48 C58 C61 115.7(14) . . . . ?
C47 C52 C54 C53 135.4(5) . . . . ?
C47 C52 C54 C55 -99.3(6) . . . . ?
C48 C47 C52 C51 0.2(6) . . . . ?
C48 C47 C52 C54 -179.0(4) . . . . ?
C48 C49 C50 C51 -0.6(7) . . . . ?
C49 C48 C59 C57 100.9(14) . . . . ?
C49 C48 C59 C60 -16.6(17) . . . . ?
C49 C48 C58 C56 54.0(14) . . . . ?
C49 C48 C58 C61 -74.2(17) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C50 C51 C52 C47 0.5(6) . . . . ?
C50 C51 C52 C54 179.6(4) . . . . ?
C51 C52 C54 C53 -43.7(6) . . . . ?
C51 C52 C54 C55 81.5(6) . . . . ?
C52 C47 C48 C49 -1.0(6) . . . . ?
C52 C47 C48 C59 -173.8(9) . . . . ?
C52 C47 C48 C58 169.4(7) . . . . ?
C59 C48 C49 C50 173.8(9) . . . . ?
C58 C48 C49 C50 -169.3(7) . . . . ?
C62 C63 C64 C65 -66.1(18) . . . . ?
C63 C64 C65 C66 -170.0(13) . . . . ?
C64 C65 C66 C67 165.6(13) . . . . ?
C68 C69 C70 C70 62(2) . . . 3_665 ?


_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_E-2b
_database_code_depnum_ccdc_archive 'CCDC 2245823'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-03-02 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2022-11-08
_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         'C56 H78 N4 P2'
_chemical_formula_sum            'C56 H78 N4 P2'
_chemical_formula_weight         869.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C56 H78 N4 P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.9009(6)
_cell_length_b                   20.4655(12)
_cell_length_c                   26.2304(11)
_cell_angle_alpha                108.695(5)
_cell_angle_beta                 90.684(4)
_cell_angle_gamma                97.490(5)
_cell_volume                     5486.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10351
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      25.9350
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
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    1.052
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            124812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.858
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_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  81.00   0.50   50.00    --    0.00  57.00  90.00   66
  2  ω    -88.00 -41.00   0.50   50.00    --    0.00 -19.00  60.00   94
  3  ω    -29.00  -3.00   0.50   50.00    --    0.00 -19.00  60.00   52
  4  ω    -16.00  88.00   0.50   50.00    --    0.00  57.00 -60.00  208
  5  ω    -15.00  33.00   0.50   50.00    --    0.00  38.00  60.00   96
  6  ω     61.00  87.00   0.50   50.00    --    0.00  38.00  60.00   52
  7  ω    -25.00  12.00   0.50   50.00    --    0.00  77.00 -30.00   74
  8  ω     48.00  75.00   0.50   50.00    --    0.00  77.00 -30.00   54
  9  ω    -16.00  81.00   0.50   50.00    --    0.00  38.00-150.00  194
 10  ω    -50.00 -25.00   0.50   50.00    --    0.00 -38.00-180.00   50
 11  ω    -88.00 -63.00   0.50   50.00    --    0.00 -19.00-150.00   50
 12  ω    -13.00  12.00   0.50   50.00    --    0.00 -19.00-150.00   50
 13  ω    -78.00 -53.00   0.50   50.00    --    0.00 -77.00   0.00   50
 14  ω    -15.00  28.00   0.50   50.00    --    0.00  57.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207395000
_diffrn_orient_matrix_UB_12      -0.0239518000
_diffrn_orient_matrix_UB_13      -0.0257608000
_diffrn_orient_matrix_UB_21      0.0078603000
_diffrn_orient_matrix_UB_22      -0.0281292000
_diffrn_orient_matrix_UB_23      0.0094095000
_diffrn_orient_matrix_UB_31      -0.0618811000
_diffrn_orient_matrix_UB_32      -0.0011081000
_diffrn_orient_matrix_UB_33      0.0080913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12377
_reflns_number_total             28328
_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 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         28328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      0.949
_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)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2030
_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:
 C14(H14), C17(H17), C26(H26), C29(H29), C38(H38), C41(H41), C52(H52),
 C55(H55), C70(H70), C73(H73), C82(H82), C85(H85), C96(H96), C99(H99),
 C108(H108), C111(H111)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C43(H43A,H43B), C44(H44A,H44B), C61(H61A,H61B),
 C62(H62A,H62B), C87(H87A,H87B), C88(H88A,H88B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23),
 C33(H33), C34(H34), C35(H35), C47(H47), C48(H48), C49(H49), C57(H57), C59(H59),
  C65(H65), C66(H66), C67(H67), C77(H77), C78(H78), C79(H79), C91(H91),
 C92(H92), C93(H93), C103(H103), C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C100(H10G,H10H,H10I), C107(H10D,H10E,H10F),
 C109(H10A,H10B,H10C), C110(H11D,H11E,H11F), C112(H11A,H11B,H11C)
;
_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 0.89687(7) 0.77234(5) 0.57979(3) 0.0354(2) Uani 1 1 d . . . . .
P2 P 0.93091(7) 0.73805(5) 0.64400(3) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.9935(2) 0.78700(13) 0.46236(10) 0.0263(5) Uani 1 1 d . . . . .
N2 N 1.1787(2) 0.75691(14) 0.47523(10) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.6522(2) 0.74989(15) 0.74989(11) 0.0319(6) Uani 1 1 d . . . . .
N4 N 0.8349(2) 0.71296(13) 0.75790(10) 0.0261(6) Uani 1 1 d . . . . .
C1 C 1.0357(3) 0.75837(17) 0.54601(12) 0.0315(7) Uani 1 1 d . . . . .
H1 H 1.0974 0.7429 0.5634 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0645(2) 0.76721(16) 0.49804(12) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.7942(3) 0.75142(17) 0.67896(12) 0.0311(7) Uani 1 1 d . . . . .
H3 H 0.7337 0.7701 0.6635 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7649(2) 0.73821(16) 0.72540(12) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.6400(3) 0.72218(19) 0.79515(13) 0.0344(8) Uani 1 1 d . . . . .
H5A H 0.5865 0.6764 0.7844 0.041 Uiso 1 1 calc R U . . .
H5B H 0.6053 0.7548 0.8263 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7726(3) 0.7153(2) 0.80810(14) 0.0391(8) Uani 1 1 d . . . . .
H6A H 0.8107 0.7557 0.8388 0.047 Uiso 1 1 calc R U . . .
H6B H 0.7767 0.6720 0.8169 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9691(2) 0.72199(16) 0.76324(11) 0.0244(6) Uani 1 1 d . . . . .
C8 C 1.0358(3) 0.78848(17) 0.78584(12) 0.0284(7) Uani 1 1 d . . . . .
C9 C 1.1649(3) 0.79359(19) 0.79356(13) 0.0380(8) Uani 1 1 d . . . . .
H9 H 1.2127 0.8383 0.8086 0.046 Uiso 1 1 calc R U . . .
C10 C 1.2235(3) 0.7351(2) 0.77976(13) 0.0376(8) Uani 1 1 d . . . . .
H10 H 1.3109 0.7397 0.7856 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1554(3) 0.66958(19) 0.75745(14) 0.0385(8) Uani 1 1 d . . . . .
H11 H 1.1967 0.6296 0.7481 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0262(3) 0.66148(17) 0.74845(14) 0.0322(7) Uani 1 1 d . . . . .
C13 C 0.9870(5) 0.5627(2) 0.6595(2) 0.0830(16) Uani 1 1 d . . . . .
H13A H 0.9684 0.5965 0.6422 0.124 Uiso 1 1 calc R U . . .
H13B H 0.9373 0.5175 0.6412 0.124 Uiso 1 1 calc R U . . .
H13C H 1.0752 0.5579 0.6572 0.124 Uiso 1 1 calc R U . . .
C14 C 0.9553(3) 0.5887(2) 0.7201(2) 0.0622(13) Uani 1 1 d . . . . .
H14 H 0.8646 0.5919 0.7216 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9827(5) 0.5366(2) 0.7477(2) 0.0816(16) Uani 1 1 d . . . . .
H15A H 1.0704 0.5307 0.7451 0.122 Uiso 1 1 calc R U . . .
H15B H 0.9312 0.4917 0.7301 0.122 Uiso 1 1 calc R U . . .
H15C H 0.9640 0.5540 0.7858 0.122 Uiso 1 1 calc R U . . .
C16 C 0.9937(4) 0.8912(2) 0.86523(16) 0.0585(11) Uani 1 1 d . . . . .
H16A H 0.9619 0.8581 0.8835 0.088 Uiso 1 1 calc R U . . .
H16B H 0.9487 0.9315 0.8760 0.088 Uiso 1 1 calc R U . . .
H16C H 1.0821 0.9067 0.8753 0.088 Uiso 1 1 calc R U . . .
C17 C 0.9753(3) 0.85517(17) 0.80326(14) 0.0389(8) Uani 1 1 d . . . . .
H17 H 0.8843 0.8415 0.7941 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0235(4) 0.9047(2) 0.7728(2) 0.0655(12) Uani 1 1 d . . . . .
H18A H 1.1119 0.9210 0.7825 0.098 Uiso 1 1 calc R U . . .
H18B H 0.9778 0.9448 0.7824 0.098 Uiso 1 1 calc R U . . .
H18C H 1.0118 0.8803 0.7339 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5419(3) 0.75181(17) 0.71959(13) 0.0310(7) Uani 1 1 d . . . . .
C20 C 0.4993(3) 0.81704(17) 0.73026(13) 0.0322(7) Uani 1 1 d . . . . .
C21 C 0.3885(3) 0.81808(18) 0.70269(14) 0.0353(8) Uani 1 1 d . . . . .
H21 H 0.3577 0.8611 0.7087 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3232(3) 0.75788(19) 0.66708(13) 0.0369(8) Uani 1 1 d . . . . .
H22 H 0.2482 0.7599 0.6492 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3671(3) 0.69451(19) 0.65738(14) 0.0360(8) Uani 1 1 d . . . . .
H23 H 0.3215 0.6535 0.6329 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4779(3) 0.69026(18) 0.68321(13) 0.0327(7) Uani 1 1 d . . . . .
C25 C 0.5584(4) 0.5923(2) 0.61086(16) 0.0583(11) Uani 1 1 d . . . . .
H25A H 0.5975 0.5502 0.6050 0.088 Uiso 1 1 calc R U . . .
H25B H 0.6159 0.6279 0.6024 0.088 Uiso 1 1 calc R U . . .
H25C H 0.4827 0.5811 0.5874 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5256(3) 0.62022(18) 0.67038(14) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.6036 0.6278 0.6933 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4321(3) 0.5655(2) 0.68475(19) 0.0559(11) Uani 1 1 d . . . . .
H27A H 0.3545 0.5570 0.6629 0.084 Uiso 1 1 calc R U . . .
H27B H 0.4158 0.5831 0.7231 0.084 Uiso 1 1 calc R U . . .
H27C H 0.4672 0.5218 0.6773 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6625(4) 0.9199(2) 0.7396(2) 0.0704(14) Uani 1 1 d . . . . .
H28A H 0.7220 0.8886 0.7228 0.106 Uiso 1 1 calc R U . . .
H28B H 0.7068 0.9628 0.7653 0.106 Uiso 1 1 calc R U . . .
H28C H 0.6173 0.9312 0.7117 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5710(3) 0.88411(19) 0.76927(15) 0.0426(8) Uani 1 1 d . . . . .
H29 H 0.6201 0.8709 0.7960 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4868(4) 0.9366(2) 0.80126(18) 0.0639(12) Uani 1 1 d . . . . .
H30A H 0.4414 0.9529 0.7763 0.096 Uiso 1 1 calc R U . . .
H30B H 0.5380 0.9765 0.8274 0.096 Uiso 1 1 calc R U . . .
H30C H 0.4279 0.9138 0.8203 0.096 Uiso 1 1 calc R U . . .
C31 C 1.2874(2) 0.75366(16) 0.50607(12) 0.0282(7) Uani 1 1 d . . . . .
C32 C 1.3547(3) 0.81503(16) 0.54130(12) 0.0276(7) Uani 1 1 d . . . . .
C33 C 1.4645(3) 0.80932(17) 0.56690(12) 0.0302(7) Uani 1 1 d . . . . .
H33 H 1.5125 0.8502 0.5905 0.036 Uiso 1 1 calc R U . . .
C34 C 1.5047(3) 0.74523(17) 0.55851(13) 0.0320(7) Uani 1 1 d . . . . .
H34 H 1.5798 0.7425 0.5760 0.038 Uiso 1 1 calc R U . . .
C35 C 1.4347(3) 0.68527(17) 0.52453(13) 0.0313(7) Uani 1 1 d . . . . .
H35 H 1.4623 0.6415 0.5193 0.038 Uiso 1 1 calc R U . . .
C36 C 1.3244(3) 0.68758(17) 0.49784(13) 0.0306(7) Uani 1 1 d . . . . .
C37 C 1.2262(4) 0.5639(2) 0.4856(2) 0.0760(14) Uani 1 1 d . . . . .
H37A H 1.3047 0.5489 0.4926 0.114 Uiso 1 1 calc R U . . .
H37B H 1.1713 0.5241 0.4613 0.114 Uiso 1 1 calc R U . . .
H37C H 1.1866 0.5820 0.5197 0.114 Uiso 1 1 calc R U . . .
C38 C 1.2509(3) 0.62091(18) 0.45965(15) 0.0410(8) Uani 1 1 d . . . . .
H38 H 1.1688 0.6324 0.4504 0.049 Uiso 1 1 calc R U . . .
C39 C 1.3159(4) 0.5944(2) 0.40711(18) 0.0651(12) Uani 1 1 d . . . . .
H39A H 1.3284 0.6310 0.3903 0.098 Uiso 1 1 calc R U . . .
H39B H 1.2645 0.5532 0.3825 0.098 Uiso 1 1 calc R U . . .
H39C H 1.3963 0.5821 0.4149 0.098 Uiso 1 1 calc R U . . .
C40 C 1.2946(3) 0.92171(19) 0.61177(14) 0.0462(9) Uani 1 1 d . . . . .
H40A H 1.2299 0.8925 0.6234 0.069 Uiso 1 1 calc R U . . .
H40B H 1.2694 0.9677 0.6174 0.069 Uiso 1 1 calc R U . . .
H40C H 1.3722 0.9270 0.6328 0.069 Uiso 1 1 calc R U . . .
C41 C 1.3137(3) 0.88707(17) 0.55153(13) 0.0329(7) Uani 1 1 d . . . . .
H41 H 1.2324 0.8802 0.5311 0.039 Uiso 1 1 calc R U . . .
C42 C 1.4070(3) 0.93381(18) 0.53044(14) 0.0400(8) Uani 1 1 d . . . . .
H42A H 1.4882 0.9404 0.5492 0.060 Uiso 1 1 calc R U . . .
H42B H 1.3785 0.9791 0.5370 0.060 Uiso 1 1 calc R U . . .
H42C H 1.4137 0.9117 0.4917 0.060 Uiso 1 1 calc R U . . .
C43 C 1.1917(3) 0.7807(2) 0.42835(13) 0.0369(8) Uani 1 1 d . . . . .
H43A H 1.2316 0.7480 0.3991 0.044 Uiso 1 1 calc R U . . .
H43B H 1.2403 0.8278 0.4380 0.044 Uiso 1 1 calc R U . . .
C44 C 1.0574(3) 0.78149(19) 0.41214(13) 0.0352(8) Uani 1 1 d . . . . .
H44A H 1.0494 0.8219 0.4000 0.042 Uiso 1 1 calc R U . . .
H44B H 1.0240 0.7381 0.3830 0.042 Uiso 1 1 calc R U . . .
C45 C 0.8596(2) 0.77513(16) 0.45749(11) 0.0234(6) Uani 1 1 d . . . . .
C46 C 0.7961(3) 0.70659(17) 0.43923(12) 0.0312(7) Uani 1 1 d . . . . .
C47 C 0.6661(3) 0.69849(19) 0.43333(13) 0.0372(8) Uani 1 1 d . . . . .
H47 H 0.6207 0.6529 0.4215 0.045 Uiso 1 1 calc R U . . .
C48 C 0.6034(3) 0.7551(2) 0.44433(13) 0.0379(8) Uani 1 1 d . . . . .
H48 H 0.5155 0.7483 0.4401 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6678(3) 0.82173(19) 0.46143(13) 0.0362(8) Uani 1 1 d . . . . .
H49 H 0.6235 0.8604 0.4684 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7973(3) 0.83343(17) 0.46870(12) 0.0284(7) Uani 1 1 d . . . . .
C51 C 0.8151(4) 0.9524(2) 0.54015(18) 0.0659(12) Uani 1 1 d . . . . .
H51A H 0.7283 0.9569 0.5337 0.099 Uiso 1 1 calc R U . . .
H51B H 0.8645 0.9987 0.5524 0.099 Uiso 1 1 calc R U . . .
H51C H 0.8209 0.9301 0.5679 0.099 Uiso 1 1 calc R U . . .
C52 C 0.8645(3) 0.90765(17) 0.48764(14) 0.0384(8) Uani 1 1 d . . . . .
H52 H 0.9538 0.9055 0.4951 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8574(4) 0.9407(2) 0.44277(18) 0.0546(10) Uani 1 1 d . . . . .
H53A H 0.8976 0.9138 0.4112 0.082 Uiso 1 1 calc R U . . .
H53B H 0.8998 0.9888 0.4557 0.082 Uiso 1 1 calc R U . . .
H53C H 0.7704 0.9405 0.4328 0.082 Uiso 1 1 calc R U . . .
C54 C 0.8175(4) 0.5930(2) 0.45705(19) 0.0658(12) Uani 1 1 d . . . . .
H54A H 0.8253 0.6197 0.4956 0.099 Uiso 1 1 calc R U . . .
H54B H 0.8689 0.5555 0.4498 0.099 Uiso 1 1 calc R U . . .
H54C H 0.7307 0.5730 0.4464 0.099 Uiso 1 1 calc R U . . .
C55 C 0.8610(3) 0.64148(18) 0.42461(15) 0.0409(8) Uani 1 1 d . . . . .
H55 H 0.9518 0.6572 0.4334 0.049 Uiso 1 1 calc R U . . .
C56 C 0.8428(4) 0.6022(2) 0.36418(17) 0.0591(11) Uani 1 1 d . . . . .
H56A H 0.7553 0.5826 0.3550 0.089 Uiso 1 1 calc R U . . .
H56B H 0.8937 0.5644 0.3546 0.089 Uiso 1 1 calc R U . . .
H56C H 0.8675 0.6343 0.3441 0.089 Uiso 1 1 calc R U . . .
P3 P 0.44639(7) 0.74277(5) 0.14544(3) 0.03051(19) Uani 1 1 d . . . . .
P4 P 0.49037(7) 0.77907(5) 0.08190(3) 0.02989(19) Uani 1 1 d . . . . .
N5 N 0.7372(2) 0.76509(13) 0.25449(10) 0.0260(5) Uani 1 1 d . . . . .
N6 N 0.5395(2) 0.72403(13) 0.26146(10) 0.0265(6) Uani 1 1 d . . . . .
N7 N 0.39438(19) 0.78968(13) -0.03674(10) 0.0246(5) Uani 1 1 d . . . . .
N8 N 0.1952(2) 0.75980(13) -0.02372(10) 0.0257(5) Uani 1 1 d . . . . .
C57 C 0.5926(2) 0.76066(16) 0.18125(12) 0.0268(6) Uani 1 1 d . . . . .
H57 H 0.6605 0.7796 0.1656 0.032 Uiso 1 1 calc R U . . .
C58 C 0.6179(2) 0.75018(15) 0.22876(12) 0.0248(6) Uani 1 1 d . . . . .
C59 C 0.3429(2) 0.76307(16) 0.04783(12) 0.0254(6) Uani 1 1 d . . . . .
H59 H 0.2751 0.7474 0.0654 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3153(2) 0.77053(15) -0.00067(11) 0.0224(6) Uani 1 1 d . . . . .
C61 C 0.7393(3) 0.73916(18) 0.30071(12) 0.0318(7) Uani 1 1 d . . . . .
H61A H 0.7902 0.7731 0.3318 0.038 Uiso 1 1 calc R U . . .
H61B H 0.7717 0.6940 0.2910 0.038 Uiso 1 1 calc R U . . .
C62 C 0.6042(3) 0.7310(2) 0.31299(13) 0.0377(8) Uani 1 1 d . . . . .
H62A H 0.5814 0.6891 0.3237 0.045 Uiso 1 1 calc R U . . .
H62B H 0.5850 0.7724 0.3421 0.045 Uiso 1 1 calc R U . . .
C63 C 0.8476(2) 0.76606(16) 0.22449(12) 0.0261(6) Uani 1 1 d . . . . .
C64 C 0.9257(3) 0.82995(16) 0.23533(12) 0.0284(7) Uani 1 1 d . . . . .
C65 C 1.0350(3) 0.82994(18) 0.20762(13) 0.0335(7) Uani 1 1 d . . . . .
H65 H 1.0891 0.8724 0.2138 0.040 Uiso 1 1 calc R U . . .
C66 C 1.0655(3) 0.76907(19) 0.17133(13) 0.0363(8) Uani 1 1 d . . . . .
H66 H 1.1402 0.7702 0.1531 0.044 Uiso 1 1 calc R U . . .
C67 C 0.9881(3) 0.70708(18) 0.16158(13) 0.0341(7) Uani 1 1 d . . . . .
H67 H 1.0104 0.6659 0.1366 0.041 Uiso 1 1 calc R U . . .
C68 C 0.8772(2) 0.70316(16) 0.18763(12) 0.0276(7) Uani 1 1 d . . . . .
C69 C 0.8630(3) 0.58096(19) 0.19344(17) 0.0480(9) Uani 1 1 d . . . . .
H69A H 0.9359 0.5720 0.1721 0.072 Uiso 1 1 calc R U . . .
H69B H 0.8072 0.5372 0.1871 0.072 Uiso 1 1 calc R U . . .
H69C H 0.8892 0.6007 0.2318 0.072 Uiso 1 1 calc R U . . .
C70 C 0.7943(3) 0.63316(16) 0.17651(13) 0.0331(7) Uani 1 1 d . . . . .
H70 H 0.7212 0.6416 0.1992 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7452(3) 0.60256(19) 0.11710(15) 0.0471(9) Uani 1 1 d . . . . .
H71A H 0.7030 0.6368 0.1074 0.071 Uiso 1 1 calc R U . . .
H71B H 0.6866 0.5601 0.1121 0.071 Uiso 1 1 calc R U . . .
H71C H 0.8146 0.5914 0.0940 0.071 Uiso 1 1 calc R U . . .
C72 C 1.0018(3) 0.9501(2) 0.30476(17) 0.0566(11) Uani 1 1 d . . . . .
H72A H 1.0543 0.9277 0.3227 0.085 Uiso 1 1 calc R U . . .
H72B H 0.9725 0.9896 0.3317 0.085 Uiso 1 1 calc R U . . .
H72C H 1.0499 0.9668 0.2789 0.085 Uiso 1 1 calc R U . . .
C73 C 0.8896(3) 0.89694(17) 0.27464(15) 0.0383(8) Uani 1 1 d . . . . .
H73 H 0.8394 0.8836 0.3024 0.046 Uiso 1 1 calc R U . . .
C74 C 0.8070(4) 0.9304(2) 0.24544(18) 0.0557(10) Uani 1 1 d . . . . .
H74A H 0.8518 0.9416 0.2165 0.084 Uiso 1 1 calc R U . . .
H74B H 0.7847 0.9732 0.2711 0.084 Uiso 1 1 calc R U . . .
H74C H 0.7315 0.8978 0.2301 0.084 Uiso 1 1 calc R U . . .
C75 C 0.4067(2) 0.72446(16) 0.26285(11) 0.0247(6) Uani 1 1 d . . . . .
C76 C 0.3301(2) 0.65981(16) 0.24391(12) 0.0274(6) Uani 1 1 d . . . . .
C77 C 0.2031(3) 0.65879(18) 0.25128(13) 0.0339(7) Uani 1 1 d . . . . .
H77 H 0.1494 0.6157 0.2391 0.041 Uiso 1 1 calc R U . . .
C78 C 0.1544(3) 0.71991(18) 0.27612(13) 0.0343(8) Uani 1 1 d . . . . .
H78 H 0.0682 0.7182 0.2816 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2315(3) 0.78358(18) 0.29298(13) 0.0330(7) Uani 1 1 d . . . . .
H79 H 0.1967 0.8252 0.3090 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3592(3) 0.78744(16) 0.28681(12) 0.0287(7) Uani 1 1 d . . . . .
C81 C 0.4358(4) 0.8950(2) 0.36656(16) 0.0569(11) Uani 1 1 d . . . . .
H81A H 0.4939 0.9385 0.3776 0.085 Uiso 1 1 calc R U . . .
H81B H 0.4584 0.8646 0.3863 0.085 Uiso 1 1 calc R U . . .
H81C H 0.3515 0.9054 0.3745 0.085 Uiso 1 1 calc R U . . .
C82 C 0.4417(3) 0.85796(17) 0.30545(14) 0.0372(8) Uani 1 1 d . . . . .
H82 H 0.5291 0.8497 0.2981 0.045 Uiso 1 1 calc R U . . .
C83 C 0.4056(4) 0.9046(2) 0.27330(18) 0.0583(11) Uani 1 1 d . . . . .
H83A H 0.3234 0.9175 0.2829 0.087 Uiso 1 1 calc R U . . .
H83B H 0.4038 0.8790 0.2346 0.087 Uiso 1 1 calc R U . . .
H83C H 0.4666 0.9467 0.2820 0.087 Uiso 1 1 calc R U . . .
C84 C 0.3883(5) 0.5474(2) 0.2516(2) 0.0821(15) Uani 1 1 d . . . . .
H84A H 0.3046 0.5342 0.2615 0.123 Uiso 1 1 calc R U . . .
H84B H 0.4402 0.5741 0.2843 0.123 Uiso 1 1 calc R U . . .
H84C H 0.4240 0.5053 0.2325 0.123 Uiso 1 1 calc R U . . .
C85 C 0.3823(3) 0.59266(18) 0.21456(15) 0.0406(8) Uani 1 1 d . . . . .
H85 H 0.4688 0.6058 0.2054 0.049 Uiso 1 1 calc R U . . .
C86 C 0.3068(4) 0.5510(2) 0.16170(18) 0.0678(12) Uani 1 1 d . . . . .
H86A H 0.3490 0.5119 0.1416 0.102 Uiso 1 1 calc R U . . .
H86B H 0.2991 0.5814 0.1399 0.102 Uiso 1 1 calc R U . . .
H86C H 0.2241 0.5331 0.1698 0.102 Uiso 1 1 calc R U . . .
C87 C 0.1913(3) 0.78227(19) -0.07140(13) 0.0348(8) Uani 1 1 d . . . . .
H87A H 0.1653 0.8290 -0.0625 0.042 Uiso 1 1 calc R U . . .
H87B H 0.1346 0.7487 -0.1006 0.042 Uiso 1 1 calc R U . . .
C88 C 0.3259(3) 0.7835(2) -0.08701(13) 0.0355(8) Uani 1 1 d . . . . .
H88A H 0.3374 0.7401 -0.1159 0.043 Uiso 1 1 calc R U . . .
H88B H 0.3529 0.8238 -0.0993 0.043 Uiso 1 1 calc R U . . .
C89 C 0.5214(2) 0.77572(16) -0.04193(11) 0.0250(6) Uani 1 1 d . . . . .
C90 C 0.5472(3) 0.70661(17) -0.06025(12) 0.0303(7) Uani 1 1 d . . . . .
C91 C 0.6719(3) 0.69688(19) -0.06789(14) 0.0383(8) Uani 1 1 d . . . . .
H91 H 0.6924 0.6509 -0.0797 0.046 Uiso 1 1 calc R U . . .
C92 C 0.7648(3) 0.7524(2) -0.05870(13) 0.0386(8) Uani 1 1 d . . . . .
H92 H 0.8481 0.7443 -0.0645 0.046 Uiso 1 1 calc R U . . .
C93 C 0.7376(3) 0.81964(19) -0.04114(13) 0.0354(8) Uani 1 1 d . . . . .
H93 H 0.8026 0.8575 -0.0350 0.042 Uiso 1 1 calc R U . . .
C94 C 0.6148(3) 0.83300(17) -0.03208(12) 0.0305(7) Uani 1 1 d . . . . .
C95 C 0.6114(4) 0.9410(2) -0.0574(2) 0.0608(12) Uani 1 1 d . . . . .
H95A H 0.5928 0.9890 -0.0447 0.091 Uiso 1 1 calc R U . . .
H95B H 0.5578 0.9141 -0.0895 0.091 Uiso 1 1 calc R U . . .
H95C H 0.6983 0.9411 -0.0665 0.091 Uiso 1 1 calc R U . . .
C96 C 0.5881(3) 0.90786(18) -0.01281(15) 0.0419(8) Uani 1 1 d . . . . .
H96 H 0.4983 0.9070 -0.0053 0.050 Uiso 1 1 calc R U . . .
C97 C 0.6642(4) 0.9510(2) 0.04011(19) 0.0692(13) Uani 1 1 d . . . . .
H97A H 0.7528 0.9534 0.0337 0.104 Uiso 1 1 calc R U . . .
H97B H 0.6462 0.9288 0.0677 0.104 Uiso 1 1 calc R U . . .
H97C H 0.6419 0.9982 0.0525 0.104 Uiso 1 1 calc R U . . .
C98 C 0.4367(4) 0.6004(2) -0.13224(17) 0.0570(11) Uani 1 1 d . . . . .
H98A H 0.5161 0.5844 -0.1433 0.086 Uiso 1 1 calc R U . . .
H98B H 0.4146 0.6297 -0.1531 0.086 Uiso 1 1 calc R U . . .
H98C H 0.3723 0.5601 -0.1388 0.086 Uiso 1 1 calc R U . . .
C99 C 0.4478(3) 0.64292(18) -0.07194(15) 0.0424(8) Uani 1 1 d . . . . .
H99 H 0.3667 0.6601 -0.0622 0.051 Uiso 1 1 calc R U . . .
C100 C 0.4718(4) 0.5968(2) -0.03730(18) 0.0611(11) Uani 1 1 d . . . . .
H10G H 0.4024 0.5590 -0.0434 0.092 Uiso 1 1 calc R U . . .
H10H H 0.4797 0.6251 0.0009 0.092 Uiso 1 1 calc R U . . .
H10I H 0.5486 0.5769 -0.0475 0.092 Uiso 1 1 calc R U . . .
C101 C 0.0860(2) 0.75645(16) 0.00646(12) 0.0252(6) Uani 1 1 d . . . . .
C102 C 0.0164(3) 0.69097(16) -0.00123(13) 0.0288(7) Uani 1 1 d . . . . .
C103 C -0.0934(3) 0.68869(17) 0.02563(13) 0.0319(7) Uani 1 1 d . . . . .
H103 H -0.1422 0.6449 0.0208 0.038 Uiso 1 1 calc R U . . .
C104 C -0.1325(3) 0.74871(17) 0.05901(12) 0.0302(7) Uani 1 1 d . . . . .
H104 H -0.2082 0.7461 0.0763 0.036 Uiso 1 1 calc R U . . .
C105 C -0.0607(3) 0.81294(17) 0.06709(12) 0.0288(7) Uani 1 1 d . . . . .
H105 H -0.0875 0.8539 0.0904 0.035 Uiso 1 1 calc R U . . .
C106 C 0.0504(2) 0.81827(16) 0.04140(12) 0.0254(6) Uani 1 1 d . . . . .
C107 C 0.0564(3) 0.93693(17) 0.03052(14) 0.0362(7) Uani 1 1 d . . . . .
H10D H 0.0330 0.9142 -0.0079 0.054 Uiso 1 1 calc R U . . .
H10E H 0.1094 0.9814 0.0357 0.054 Uiso 1 1 calc R U . . .
H10F H -0.0185 0.9455 0.0505 0.054 Uiso 1 1 calc R U . . .
C108 C 0.1273(3) 0.88952(16) 0.05131(12) 0.0288(7) Uani 1 1 d . . . . .
H108 H 0.2037 0.8823 0.0307 0.035 Uiso 1 1 calc R U . . .
C109 C 0.1683(3) 0.92445(18) 0.11163(13) 0.0397(8) Uani 1 1 d . . . . .
H10A H 0.0950 0.9317 0.1329 0.059 Uiso 1 1 calc R U . . .
H10B H 0.2192 0.9695 0.1168 0.059 Uiso 1 1 calc R U . . .
H10C H 0.2168 0.8943 0.1235 0.059 Uiso 1 1 calc R U . . .
C110 C -0.0445(5) 0.5758(3) -0.0775(2) 0.0950(19) Uani 1 1 d . . . . .
H11D H -0.0118 0.5344 -0.1001 0.142 Uiso 1 1 calc R U . . .
H11E H -0.0750 0.6006 -0.1004 0.142 Uiso 1 1 calc R U . . .
H11F H -0.1127 0.5618 -0.0576 0.142 Uiso 1 1 calc R U . . .
C111 C 0.0582(3) 0.62382(18) -0.03784(16) 0.0432(9) Uani 1 1 d . . . . .
H111 H 0.1270 0.6370 -0.0591 0.052 Uiso 1 1 calc R U . . .
C112 C 0.1099(5) 0.5843(2) -0.0027(2) 0.0854(17) Uani 1 1 d . . . . .
H11A H 0.0453 0.5733 0.0202 0.128 Uiso 1 1 calc R U . . .
H11B H 0.1813 0.6136 0.0201 0.128 Uiso 1 1 calc R U . . .
H11C H 0.1356 0.5410 -0.0261 0.128 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 2.0685(12) . ?
P1 C1 1.772(3) . ?
P2 C3 1.765(3) . ?
N1 C2 1.395(4) . ?
N1 C44 1.477(4) . ?
N1 C45 1.445(3) . ?
N2 C2 1.399(3) . ?
N2 C31 1.447(4) . ?
N2 C43 1.463(4) . ?
N3 C4 1.406(3) . ?
N3 C5 1.471(4) . ?
N3 C19 1.446(4) . ?
N4 C4 1.395(4) . ?
N4 C6 1.479(4) . ?
N4 C7 1.449(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.395(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.405(4) . ?
C8 C17 1.532(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(4) . ?
C12 C14 1.531(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.566(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.553(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.528(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.415(4) . ?
C19 C24 1.403(5) . ?
C20 C21 1.407(4) . ?
C20 C29 1.531(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(4) . ?
C24 C26 1.526(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.545(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.555(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.526(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.549(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.403(4) . ?
C31 C36 1.413(4) . ?
C32 C33 1.402(4) . ?
C32 C41 1.538(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 C38 1.526(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.527(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.530(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.540(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.534(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.409(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.405(4) . ?
C46 C55 1.533(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(4) . ?
C50 C52 1.519(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.537(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.539(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.536(5) . ?
C55 H55 1.0000 . ?
C55 C56 1.527(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P3 P4 2.0689(11) . ?
P3 C57 1.774(3) . ?
P4 C59 1.769(3) . ?
N5 C58 1.409(4) . ?
N5 C61 1.472(4) . ?
N5 C63 1.447(3) . ?
N6 C58 1.394(3) . ?
N6 C62 1.474(4) . ?
N6 C75 1.449(3) . ?
N7 C60 1.401(3) . ?
N7 C88 1.469(4) . ?
N7 C89 1.449(3) . ?
N8 C60 1.396(3) . ?
N8 C87 1.466(4) . ?
N8 C101 1.443(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.361(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.407(4) . ?
C63 C68 1.419(4) . ?
C64 C65 1.403(4) . ?
C64 C73 1.530(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(4) . ?
C68 C70 1.530(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.550(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.541(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.544(5) . ?
C73 H73 1.0000 . ?
C73 C74 1.532(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.406(4) . ?
C75 C80 1.410(4) . ?
C76 C77 1.398(4) . ?
C76 C85 1.530(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(4) . ?
C80 C82 1.526(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.544(5) . ?
C82 H82 1.0000 . ?
C82 C83 1.543(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C85 1.547(6) . ?
C85 H85 1.0000 . ?
C85 C86 1.536(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.528(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.408(4) . ?
C89 C94 1.403(4) . ?
C90 C91 1.406(4) . ?
C90 C99 1.528(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.377(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.376(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.408(4) . ?
C94 C96 1.520(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.538(5) . ?
C96 H96 1.0000 . ?
C96 C97 1.546(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.536(5) . ?
C99 H99 1.0000 . ?
C99 C100 1.547(5) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 C102 1.404(4) . ?
C101 C106 1.409(4) . ?
C102 C103 1.399(4) . ?
C102 C111 1.532(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.391(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.402(4) . ?
C106 C108 1.526(4) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 C108 1.537(4) . ?
C108 H108 1.0000 . ?
C108 C109 1.546(4) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 C111 1.527(6) . ?
C111 H111 1.0000 . ?
C111 C112 1.552(6) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 P2 100.20(11) . . ?
C3 P2 P1 101.60(11) . . ?
C2 N1 C44 110.8(2) . . ?
C2 N1 C45 124.1(2) . . ?
C45 N1 C44 116.4(2) . . ?
C2 N2 C31 122.5(2) . . ?
C2 N2 C43 111.9(2) . . ?
C31 N2 C43 120.4(2) . . ?
C4 N3 C5 111.2(2) . . ?
C4 N3 C19 121.8(3) . . ?
C19 N3 C5 119.2(2) . . ?
C4 N4 C6 110.7(2) . . ?
C4 N4 C7 125.6(2) . . ?
C7 N4 C6 114.7(2) . . ?
P1 C1 H1 116.1 . . ?
C2 C1 P1 127.7(2) . . ?
C2 C1 H1 116.1 . . ?
N1 C2 N2 106.5(2) . . ?
C1 C2 N1 129.9(2) . . ?
C1 C2 N2 123.6(3) . . ?
P2 C3 H3 116.1 . . ?
C4 C3 P2 127.8(2) . . ?
C4 C3 H3 116.1 . . ?
N4 C4 N3 107.0(2) . . ?
C3 C4 N3 123.6(3) . . ?
C3 C4 N4 129.5(2) . . ?
N3 C5 H5A 111.2 . . ?
N3 C5 H5B 111.2 . . ?
N3 C5 C6 102.7(2) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N4 C6 C5 103.6(2) . . ?
N4 C6 H6A 111.0 . . ?
N4 C6 H6B 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 N4 120.1(3) . . ?
C8 C7 C12 122.5(3) . . ?
C12 C7 N4 117.3(3) . . ?
C7 C8 C9 117.5(3) . . ?
C7 C8 C17 123.5(3) . . ?
C9 C8 C17 119.0(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 117.6(3) . . ?
C7 C12 C14 123.0(3) . . ?
C11 C12 C14 119.3(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C12 C14 C13 110.0(3) . . ?
C12 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C15 C14 C12 112.0(4) . . ?
C15 C14 C13 110.4(4) . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C8 C17 C16 110.6(3) . . ?
C8 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C8 111.5(3) . . ?
C18 C17 C16 111.5(3) . . ?
C18 C17 H17 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N3 117.2(3) . . ?
C24 C19 N3 120.4(3) . . ?
C24 C19 C20 122.3(3) . . ?
C19 C20 C29 121.9(3) . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 C29 121.0(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 117.9(3) . . ?
C19 C24 C26 122.4(3) . . ?
C23 C24 C26 119.6(3) . . ?
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 . . ?
C24 C26 C25 111.6(3) . . ?
C24 C26 H26 107.5 . . ?
C24 C26 C27 111.8(3) . . ?
C25 C26 H26 107.5 . . ?
C25 C26 C27 110.7(3) . . ?
C27 C26 H26 107.5 . . ?
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 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C20 C29 H29 107.6 . . ?
C20 C29 C30 113.7(3) . . ?
C28 C29 C20 110.9(3) . . ?
C28 C29 H29 107.6 . . ?
C28 C29 C30 109.3(3) . . ?
C30 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N2 120.1(3) . . ?
C32 C31 C36 122.1(3) . . ?
C36 C31 N2 117.7(3) . . ?
C31 C32 C41 122.6(3) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 C41 119.8(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C38 122.0(3) . . ?
C35 C36 C31 117.5(3) . . ?
C35 C36 C38 120.4(3) . . ?
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 . . ?
C36 C38 C37 112.3(3) . . ?
C36 C38 H38 107.6 . . ?
C36 C38 C39 111.1(3) . . ?
C37 C38 H38 107.6 . . ?
C37 C38 C39 110.4(4) . . ?
C39 C38 H38 107.6 . . ?
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 . . ?
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 . . ?
C32 C41 C40 110.9(3) . . ?
C32 C41 H41 107.9 . . ?
C40 C41 H41 107.9 . . ?
C42 C41 C32 110.9(2) . . ?
C42 C41 C40 111.2(3) . . ?
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 . . ?
N2 C43 H43A 111.3 . . ?
N2 C43 H43B 111.3 . . ?
N2 C43 C44 102.2(2) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
N1 C44 C43 103.2(2) . . ?
N1 C44 H44A 111.1 . . ?
N1 C44 H44B 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
C46 C45 N1 120.1(3) . . ?
C50 C45 N1 117.8(3) . . ?
C50 C45 C46 122.0(3) . . ?
C45 C46 C55 123.6(3) . . ?
C47 C46 C45 117.4(3) . . ?
C47 C46 C55 119.0(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(3) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.3(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C52 122.7(3) . . ?
C49 C50 C45 117.8(3) . . ?
C49 C50 C52 119.6(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C50 C52 C51 112.0(3) . . ?
C50 C52 H52 107.7 . . ?
C50 C52 C53 110.3(3) . . ?
C51 C52 H52 107.7 . . ?
C51 C52 C53 111.4(3) . . ?
C53 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C46 C55 C54 112.5(3) . . ?
C46 C55 H55 107.7 . . ?
C54 C55 H55 107.7 . . ?
C56 C55 C46 110.4(3) . . ?
C56 C55 C54 110.6(3) . . ?
C56 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 P3 P4 101.13(10) . . ?
C59 P4 P3 100.43(10) . . ?
C58 N5 C61 111.2(2) . . ?
C58 N5 C63 121.5(2) . . ?
C63 N5 C61 118.4(2) . . ?
C58 N6 C62 111.2(2) . . ?
C58 N6 C75 125.8(2) . . ?
C75 N6 C62 115.7(2) . . ?
C60 N7 C88 111.1(2) . . ?
C60 N7 C89 123.5(2) . . ?
C89 N7 C88 115.9(2) . . ?
C60 N8 C87 112.1(2) . . ?
C60 N8 C101 122.9(2) . . ?
C101 N8 C87 120.1(2) . . ?
P3 C57 H57 116.5 . . ?
C58 C57 P3 127.0(2) . . ?
C58 C57 H57 116.5 . . ?
N6 C58 N5 106.1(2) . . ?
C57 C58 N5 123.6(2) . . ?
C57 C58 N6 130.2(3) . . ?
P4 C59 H59 116.2 . . ?
C60 C59 P4 127.6(2) . . ?
C60 C59 H59 116.2 . . ?
N8 C60 N7 106.4(2) . . ?
C59 C60 N7 129.6(2) . . ?
C59 C60 N8 124.1(2) . . ?
N5 C61 H61A 111.2 . . ?
N5 C61 H61B 111.2 . . ?
N5 C61 C62 102.6(2) . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
N6 C62 C61 103.1(2) . . ?
N6 C62 H62A 111.1 . . ?
N6 C62 H62B 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 N5 117.8(3) . . ?
C64 C63 C68 122.2(3) . . ?
C68 C63 N5 119.9(3) . . ?
C63 C64 C73 120.7(3) . . ?
C65 C64 C63 117.5(3) . . ?
C65 C64 C73 121.8(3) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.7(3) . . ?
C68 C67 H67 119.2 . . ?
C63 C68 C70 122.6(3) . . ?
C67 C68 C63 117.1(3) . . ?
C67 C68 C70 120.3(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C68 C70 C69 111.0(3) . . ?
C68 C70 H70 107.6 . . ?
C68 C70 C71 111.6(3) . . ?
C69 C70 H70 107.6 . . ?
C71 C70 C69 111.2(3) . . ?
C71 C70 H70 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C64 C73 C72 113.5(3) . . ?
C64 C73 H73 107.4 . . ?
C64 C73 C74 110.4(3) . . ?
C72 C73 H73 107.4 . . ?
C74 C73 C72 110.5(3) . . ?
C74 C73 H73 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N6 117.4(3) . . ?
C76 C75 C80 122.3(2) . . ?
C80 C75 N6 120.0(3) . . ?
C75 C76 C85 121.5(3) . . ?
C77 C76 C75 117.9(3) . . ?
C77 C76 C85 120.6(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.2(3) . . ?
C80 C79 H79 119.4 . . ?
C75 C80 C82 122.3(3) . . ?
C79 C80 C75 117.5(3) . . ?
C79 C80 C82 120.1(3) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C80 C82 C81 111.6(3) . . ?
C80 C82 H82 108.0 . . ?
C80 C82 C83 110.5(3) . . ?
C81 C82 H82 108.0 . . ?
C83 C82 C81 110.5(3) . . ?
C83 C82 H82 108.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
C76 C85 C84 110.7(3) . . ?
C76 C85 H85 107.9 . . ?
C76 C85 C86 111.7(3) . . ?
C84 C85 H85 107.9 . . ?
C86 C85 C84 110.7(4) . . ?
C86 C85 H85 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N8 C87 H87A 111.4 . . ?
N8 C87 H87B 111.4 . . ?
N8 C87 C88 102.0(2) . . ?
H87A C87 H87B 109.2 . . ?
C88 C87 H87A 111.4 . . ?
C88 C87 H87B 111.4 . . ?
N7 C88 C87 103.3(2) . . ?
N7 C88 H88A 111.1 . . ?
N7 C88 H88B 111.1 . . ?
C87 C88 H88A 111.1 . . ?
C87 C88 H88B 111.1 . . ?
H88A C88 H88B 109.1 . . ?
C90 C89 N7 120.3(3) . . ?
C94 C89 N7 117.5(3) . . ?
C94 C89 C90 122.0(3) . . ?
C89 C90 C99 123.5(3) . . ?
C91 C90 C89 117.2(3) . . ?
C91 C90 C99 119.2(3) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.6(3) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.4(3) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.9(3) . . ?
C94 C93 H93 119.6 . . ?
C89 C94 C93 117.9(3) . . ?
C89 C94 C96 122.6(3) . . ?
C93 C94 C96 119.5(3) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
C94 C96 C95 110.2(3) . . ?
C94 C96 H96 107.8 . . ?
C94 C96 C97 111.3(3) . . ?
C95 C96 H96 107.8 . . ?
C95 C96 C97 111.7(3) . . ?
C97 C96 H96 107.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
C90 C99 C98 111.0(3) . . ?
C90 C99 H99 107.6 . . ?
C90 C99 C100 111.8(3) . . ?
C98 C99 H99 107.6 . . ?
C98 C99 C100 111.0(3) . . ?
C100 C99 H99 107.6 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C102 C101 N8 118.3(3) . . ?
C102 C101 C106 121.9(2) . . ?
C106 C101 N8 119.7(2) . . ?
C101 C102 C111 121.5(3) . . ?
C103 C102 C101 117.9(3) . . ?
C103 C102 C111 120.6(3) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.5(3) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.7(3) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.4 . . ?
C104 C105 C106 121.2(3) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 C108 122.4(2) . . ?
C105 C106 C101 117.7(3) . . ?
C105 C106 C108 119.9(3) . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C108 C107 H10D 109.5 . . ?
C108 C107 H10E 109.5 . . ?
C108 C107 H10F 109.5 . . ?
C106 C108 C107 111.2(2) . . ?
C106 C108 H108 107.8 . . ?
C106 C108 C109 111.1(2) . . ?
C107 C108 H108 107.8 . . ?
C107 C108 C109 111.0(3) . . ?
C109 C108 H108 107.8 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C111 C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
C111 C110 H11F 109.5 . . ?
C102 C111 H111 108.0 . . ?
C102 C111 C112 109.4(3) . . ?
C110 C111 C102 113.4(3) . . ?
C110 C111 H111 108.0 . . ?
C110 C111 C112 109.8(4) . . ?
C112 C111 H111 108.0 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 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 C3 C4 -179.6(3) . . . . ?
P1 C1 C2 N1 -2.2(5) . . . . ?
P1 C1 C2 N2 177.9(2) . . . . ?
P2 P1 C1 C2 175.3(3) . . . . ?
P2 C3 C4 N3 -179.2(2) . . . . ?
P2 C3 C4 N4 2.0(5) . . . . ?
N1 C45 C46 C47 -177.5(2) . . . . ?
N1 C45 C46 C55 1.2(4) . . . . ?
N1 C45 C50 C49 177.0(2) . . . . ?
N1 C45 C50 C52 -2.4(4) . . . . ?
N2 C31 C32 C33 -175.1(3) . . . . ?
N2 C31 C32 C41 3.6(4) . . . . ?
N2 C31 C36 C35 175.2(3) . . . . ?
N2 C31 C36 C38 -2.4(4) . . . . ?
N2 C43 C44 N1 22.6(3) . . . . ?
N3 C5 C6 N4 -21.2(3) . . . . ?
N3 C19 C20 C21 -176.9(3) . . . . ?
N3 C19 C20 C29 4.2(4) . . . . ?
N3 C19 C24 C23 176.1(3) . . . . ?
N3 C19 C24 C26 -5.0(4) . . . . ?
N4 C7 C8 C9 175.5(3) . . . . ?
N4 C7 C8 C17 -3.4(4) . . . . ?
N4 C7 C12 C11 -175.1(3) . . . . ?
N4 C7 C12 C14 8.7(5) . . . . ?
C2 N1 C44 C43 -19.0(3) . . . . ?
C2 N1 C45 C46 -64.3(4) . . . . ?
C2 N1 C45 C50 119.0(3) . . . . ?
C2 N2 C31 C32 -77.0(4) . . . . ?
C2 N2 C31 C36 105.2(3) . . . . ?
C2 N2 C43 C44 -20.4(4) . . . . ?
C4 N3 C5 C6 19.0(4) . . . . ?
C4 N3 C19 C20 -110.6(3) . . . . ?
C4 N3 C19 C24 72.3(4) . . . . ?
C4 N4 C6 C5 17.8(4) . . . . ?
C4 N4 C7 C8 64.8(4) . . . . ?
C4 N4 C7 C12 -119.6(3) . . . . ?
C5 N3 C4 N4 -8.5(4) . . . . ?
C5 N3 C4 C3 172.4(3) . . . . ?
C5 N3 C19 C20 102.9(3) . . . . ?
C5 N3 C19 C24 -74.2(4) . . . . ?
C6 N4 C4 N3 -6.3(3) . . . . ?
C6 N4 C4 C3 172.7(3) . . . . ?
C6 N4 C7 C8 -79.0(3) . . . . ?
C6 N4 C7 C12 96.6(3) . . . . ?
C7 N4 C4 N3 -151.3(3) . . . . ?
C7 N4 C4 C3 27.7(5) . . . . ?
C7 N4 C6 C5 166.9(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C17 C16 115.3(3) . . . . ?
C7 C8 C17 C18 -120.0(3) . . . . ?
C7 C12 C14 C13 106.6(4) . . . . ?
C7 C12 C14 C15 -130.2(4) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C7 C12 C14 -175.8(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C8 C17 C16 -63.7(4) . . . . ?
C9 C8 C17 C18 61.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C10 C11 C12 C14 175.8(3) . . . . ?
C11 C12 C14 C13 -69.5(4) . . . . ?
C11 C12 C14 C15 53.7(5) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C12 C7 C8 C17 -178.8(3) . . . . ?
C17 C8 C9 C10 178.4(3) . . . . ?
C19 N3 C4 N4 -157.4(3) . . . . ?
C19 N3 C4 C3 23.5(5) . . . . ?
C19 N3 C5 C6 168.8(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C19 C20 C29 C28 90.7(4) . . . . ?
C19 C20 C29 C30 -145.7(3) . . . . ?
C19 C24 C26 C25 -115.2(4) . . . . ?
C19 C24 C26 C27 120.2(3) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C20 C19 C24 C26 178.1(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C20 C29 C28 -88.3(4) . . . . ?
C21 C20 C29 C30 35.4(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C19 0.8(5) . . . . ?
C22 C23 C24 C26 -178.1(3) . . . . ?
C23 C24 C26 C25 63.7(4) . . . . ?
C23 C24 C26 C27 -60.9(4) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C24 C19 C20 C29 -178.9(3) . . . . ?
C29 C20 C21 C22 179.6(3) . . . . ?
C31 N2 C2 N1 163.6(3) . . . . ?
C31 N2 C2 C1 -16.5(5) . . . . ?
C31 N2 C43 C44 -175.4(3) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C31 C32 C41 C40 121.6(3) . . . . ?
C31 C32 C41 C42 -114.3(3) . . . . ?
C31 C36 C38 C37 -131.2(4) . . . . ?
C31 C36 C38 C39 104.6(4) . . . . ?
C32 C31 C36 C35 -2.6(4) . . . . ?
C32 C31 C36 C38 179.8(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C32 C41 C40 -59.7(4) . . . . ?
C33 C32 C41 C42 64.4(4) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 C38 178.6(3) . . . . ?
C35 C36 C38 C37 51.3(4) . . . . ?
C35 C36 C38 C39 -72.9(4) . . . . ?
C36 C31 C32 C33 2.6(4) . . . . ?
C36 C31 C32 C41 -178.6(3) . . . . ?
C41 C32 C33 C34 -179.8(3) . . . . ?
C43 N2 C2 N1 9.2(4) . . . . ?
C43 N2 C2 C1 -170.8(3) . . . . ?
C43 N2 C31 C32 75.2(4) . . . . ?
C43 N2 C31 C36 -102.6(3) . . . . ?
C44 N1 C2 N2 6.8(3) . . . . ?
C44 N1 C2 C1 -173.1(3) . . . . ?
C44 N1 C45 C46 80.3(3) . . . . ?
C44 N1 C45 C50 -96.4(3) . . . . ?
C45 N1 C2 N2 153.1(3) . . . . ?
C45 N1 C2 C1 -26.8(5) . . . . ?
C45 N1 C44 C43 -168.1(3) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C45 C46 C55 C54 123.2(3) . . . . ?
C45 C46 C55 C56 -112.8(4) . . . . ?
C45 C50 C52 C51 -126.2(3) . . . . ?
C45 C50 C52 C53 109.1(3) . . . . ?
C46 C45 C50 C49 0.3(4) . . . . ?
C46 C45 C50 C52 -179.1(3) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C46 C55 C54 -58.1(4) . . . . ?
C47 C46 C55 C56 65.9(4) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C48 C49 C50 C45 0.6(4) . . . . ?
C48 C49 C50 C52 -179.9(3) . . . . ?
C49 C50 C52 C51 54.4(4) . . . . ?
C49 C50 C52 C53 -70.3(4) . . . . ?
C50 C45 C46 C47 -1.0(4) . . . . ?
C50 C45 C46 C55 177.7(3) . . . . ?
C55 C46 C47 C48 -178.1(3) . . . . ?
P3 P4 C59 C60 -173.4(3) . . . . ?
P3 C57 C58 N5 179.3(2) . . . . ?
P3 C57 C58 N6 -0.5(5) . . . . ?
P4 P3 C57 C58 176.8(3) . . . . ?
P4 C59 C60 N7 2.8(5) . . . . ?
P4 C59 C60 N8 -176.9(2) . . . . ?
N5 C61 C62 N6 23.0(3) . . . . ?
N5 C63 C64 C65 177.6(3) . . . . ?
N5 C63 C64 C73 -4.3(4) . . . . ?
N5 C63 C68 C67 -177.3(3) . . . . ?
N5 C63 C68 C70 2.0(4) . . . . ?
N6 C75 C76 C77 172.1(3) . . . . ?
N6 C75 C76 C85 -9.7(4) . . . . ?
N6 C75 C80 C79 -172.3(3) . . . . ?
N6 C75 C80 C82 8.0(4) . . . . ?
N7 C89 C90 C91 175.7(3) . . . . ?
N7 C89 C90 C99 -4.4(4) . . . . ?
N7 C89 C94 C93 -175.1(2) . . . . ?
N7 C89 C94 C96 4.2(4) . . . . ?
N8 C87 C88 N7 -21.8(3) . . . . ?
N8 C101 C102 C103 -176.1(3) . . . . ?
N8 C101 C102 C111 3.8(4) . . . . ?
N8 C101 C106 C105 175.8(3) . . . . ?
N8 C101 C106 C108 -3.5(4) . . . . ?
C58 N5 C61 C62 -19.9(3) . . . . ?
C58 N5 C63 C64 115.2(3) . . . . ?
C58 N5 C63 C68 -68.0(4) . . . . ?
C58 N6 C62 C61 -20.2(4) . . . . ?
C58 N6 C75 C76 112.7(3) . . . . ?
C58 N6 C75 C80 -72.7(4) . . . . ?
C60 N7 C88 C87 18.4(3) . . . . ?
C60 N7 C89 C90 64.1(4) . . . . ?
C60 N7 C89 C94 -120.7(3) . . . . ?
C60 N8 C87 C88 19.7(3) . . . . ?
C60 N8 C101 C102 -104.9(3) . . . . ?
C60 N8 C101 C106 76.8(4) . . . . ?
C61 N5 C58 N6 8.0(3) . . . . ?
C61 N5 C58 C57 -171.8(3) . . . . ?
C61 N5 C63 C64 -100.2(3) . . . . ?
C61 N5 C63 C68 76.5(4) . . . . ?
C62 N6 C58 N5 8.2(3) . . . . ?
C62 N6 C58 C57 -172.1(3) . . . . ?
C62 N6 C75 C76 -99.9(3) . . . . ?
C62 N6 C75 C80 74.7(3) . . . . ?
C63 N5 C58 N6 154.8(3) . . . . ?
C63 N5 C58 C57 -25.0(4) . . . . ?
C63 N5 C61 C62 -167.9(3) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C63 C64 C73 C72 149.4(3) . . . . ?
C63 C64 C73 C74 -85.8(4) . . . . ?
C63 C68 C70 C69 -117.3(3) . . . . ?
C63 C68 C70 C71 118.0(3) . . . . ?
C64 C63 C68 C67 -0.6(4) . . . . ?
C64 C63 C68 C70 178.6(3) . . . . ?
C64 C65 C66 C67 0.3(5) . . . . ?
C65 C64 C73 C72 -32.6(4) . . . . ?
C65 C64 C73 C74 92.2(4) . . . . ?
C65 C66 C67 C68 -0.1(5) . . . . ?
C66 C67 C68 C63 0.2(5) . . . . ?
C66 C67 C68 C70 -179.0(3) . . . . ?
C67 C68 C70 C69 62.0(4) . . . . ?
C67 C68 C70 C71 -62.7(4) . . . . ?
C68 C63 C64 C65 0.9(4) . . . . ?
C68 C63 C64 C73 179.0(3) . . . . ?
C73 C64 C65 C66 -178.8(3) . . . . ?
C75 N6 C58 N5 156.8(3) . . . . ?
C75 N6 C58 C57 -23.4(5) . . . . ?
C75 N6 C62 C61 -172.2(3) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
C75 C76 C85 C84 105.8(4) . . . . ?
C75 C76 C85 C86 -130.5(3) . . . . ?
C75 C80 C82 C81 -119.7(3) . . . . ?
C75 C80 C82 C83 116.9(3) . . . . ?
C76 C75 C80 C79 2.1(4) . . . . ?
C76 C75 C80 C82 -177.6(3) . . . . ?
C76 C77 C78 C79 1.5(5) . . . . ?
C77 C76 C85 C84 -76.2(4) . . . . ?
C77 C76 C85 C86 47.6(4) . . . . ?
C77 C78 C79 C80 -1.8(5) . . . . ?
C78 C79 C80 C75 0.1(4) . . . . ?
C78 C79 C80 C82 179.8(3) . . . . ?
C79 C80 C82 C81 60.6(4) . . . . ?
C79 C80 C82 C83 -62.8(4) . . . . ?
C80 C75 C76 C77 -2.4(4) . . . . ?
C80 C75 C76 C85 175.8(3) . . . . ?
C85 C76 C77 C78 -177.6(3) . . . . ?
C87 N8 C60 N7 -9.0(3) . . . . ?
C87 N8 C60 C59 170.8(3) . . . . ?
C87 N8 C101 C102 101.9(3) . . . . ?
C87 N8 C101 C106 -76.5(4) . . . . ?
C88 N7 C60 N8 -6.6(3) . . . . ?
C88 N7 C60 C59 173.6(3) . . . . ?
C88 N7 C89 C90 -79.0(3) . . . . ?
C88 N7 C89 C94 96.2(3) . . . . ?
C89 N7 C60 N8 -151.3(3) . . . . ?
C89 N7 C60 C59 29.0(5) . . . . ?
C89 N7 C88 C87 166.0(3) . . . . ?
C89 C90 C91 C92 -1.0(4) . . . . ?
C89 C90 C99 C98 114.3(4) . . . . ?
C89 C90 C99 C100 -121.2(3) . . . . ?
C89 C94 C96 C95 -111.3(3) . . . . ?
C89 C94 C96 C97 124.2(3) . . . . ?
C90 C89 C94 C93 0.1(4) . . . . ?
C90 C89 C94 C96 179.4(3) . . . . ?
C90 C91 C92 C93 0.6(5) . . . . ?
C91 C90 C99 C98 -65.8(4) . . . . ?
C91 C90 C99 C100 58.7(4) . . . . ?
C91 C92 C93 C94 0.2(5) . . . . ?
C92 C93 C94 C89 -0.5(4) . . . . ?
C92 C93 C94 C96 -179.9(3) . . . . ?
C93 C94 C96 C95 68.1(4) . . . . ?
C93 C94 C96 C97 -56.5(4) . . . . ?
C94 C89 C90 C91 0.7(4) . . . . ?
C94 C89 C90 C99 -179.4(3) . . . . ?
C99 C90 C91 C92 179.0(3) . . . . ?
C101 N8 C60 N7 -164.1(2) . . . . ?
C101 N8 C60 C59 15.7(4) . . . . ?
C101 N8 C87 C88 175.6(3) . . . . ?
C101 C102 C103 C104 -0.4(5) . . . . ?
C101 C102 C111 C110 -131.6(4) . . . . ?
C101 C102 C111 C112 105.4(4) . . . . ?
C101 C106 C108 C107 115.2(3) . . . . ?
C101 C106 C108 C109 -120.6(3) . . . . ?
C102 C101 C106 C105 -2.5(4) . . . . ?
C102 C101 C106 C108 178.2(3) . . . . ?
C102 C103 C104 C105 -1.1(5) . . . . ?
C103 C102 C111 C110 48.2(5) . . . . ?
C103 C102 C111 C112 -74.8(4) . . . . ?
C103 C104 C105 C106 0.8(5) . . . . ?
C104 C105 C106 C101 1.0(4) . . . . ?
C104 C105 C106 C108 -179.8(3) . . . . ?
C105 C106 C108 C107 -64.0(4) . . . . ?
C105 C106 C108 C109 60.1(4) . . . . ?
C106 C101 C102 C103 2.2(4) . . . . ?
C106 C101 C102 C111 -177.9(3) . . . . ?
C111 C102 C103 C104 179.8(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_Z-2b_AuCl
_database_code_depnum_ccdc_archive 'CCDC 2270969'
loop_
_audit_author_name
_audit_author_address
'Zhongshu Li'
;Lehn Institute of Functional Materials (LIFM), School of Chemistry, Sun Yat Sen University
China
;
_audit_update_record             
;
2023-06-20 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2023-06-17
_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         'C56 H77 Au Cl N4 P2, 2(C6 H5 F)'
_chemical_formula_sum            'C68 H87 Au Cl F2 N4 P2'
_chemical_formula_weight         1292.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8709(9)
_cell_length_b                   20.0194(14)
_cell_length_c                   23.2162(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.502(6)
_cell_angle_gamma                90
_cell_volume                     6376.0(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13775
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.0600
_cell_measurement_theta_min      2.4920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2668
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            93106
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.818
_diffrn_reflns_theta_min         2.677
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -34.00   0.50   90.00    --    0.00 -38.00-180.00  106
  2  ω    -18.00  18.00   0.50   90.00    --    0.00  57.00-120.00   72
  3  ω     37.00  65.00   0.50   90.00    --    0.00  57.00-120.00   56
  4  ω    -84.00   8.00   0.50   90.00    --    0.00 -77.00 -90.00  184
  5  ω    -88.00 -44.00   0.50   90.00    --    0.00 -19.00  90.00   88
  6  ω    -88.00 -51.00   0.50   90.00    --    0.00 -57.00 -30.00   74
  7  ω    -25.00   1.00   0.50   90.00    --    0.00 -38.00  30.00   52
  8  ω    -19.00  21.00   0.50   90.00    --    0.00  60.00 -59.66   80
  9  ω    -12.00  13.00   0.50   90.00    --    0.00 -38.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258304000
_diffrn_orient_matrix_UB_12      0.0151872000
_diffrn_orient_matrix_UB_13      0.0206927000
_diffrn_orient_matrix_UB_21      0.0284208000
_diffrn_orient_matrix_UB_22      -0.0182508000
_diffrn_orient_matrix_UB_23      0.0226195000
_diffrn_orient_matrix_UB_31      0.0345990000
_diffrn_orient_matrix_UB_32      0.0263287000
_diffrn_orient_matrix_UB_33      0.0037387000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11176
_reflns_number_total             16888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         16888
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.007
_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)+(0.0543P)²+7.0281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1146
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
2. Others
 Sof(H64)=Sof(F4)=1-FVAR(1)
 Sof(H60)=Sof(F3)=FVAR(1)
 Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C28)=1-FVAR(2)
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C27)=FVAR(2)
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(3)
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(3)
 Sof(H32A)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(4)
 Sof(H32)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
 Fixed Sof: F2(0.5) C68(0.5) C77(0.5) H77(0.5) C71(0.5) H71(0.5) C66(0.5)
 H66(0.5) C70(0.5) H70(0.5) C69(0.5) H69(0.5) F1(0.5) C73(0.5) H73(0.5)
 C72(0.5) H72(0.5) C67(0.5) C76(0.5) H76(0.5) C75(0.5) H75(0.5) C74(0.5)
 H74(0.5)
3.a Ternary CH refined with riding coordinates:
 C16(H16), C19(H19), C32(H32), C32(H32A), C37(H37), C46(H46), C55(H55), C58(H58)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25),
 C40(H40), C41(H41), C42(H42), C50(H50), C51(H51), C52(H52), C60(H60), C61(H61),
  C62(H62), C63(H63), C64(H64), C65(H65), C77(H77), C71(H71), C66(H66),
 C70(H70), C69(H69), C73(H73), C72(H72), C76(H76), C75(H75), C74(H74)
3.d Fitted hexagon refined as free rotating group:
 C68(C77,C71,C66,C70,C69), C73(C72,C67,C76,C75,C74)
3.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C31(H31A,H31B,H31C), C31(H31D,H31E,H31F), C33(H33A,H33B,H33C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C54(H54A,H54B,H54C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C)
;
_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
Au1 Au 0.17396(2) 0.72320(2) 0.21727(2) 0.02759(6) Uani 1 1 d . . . . .
Cl1 Cl 0.07118(9) 0.79472(6) 0.15692(5) 0.0397(3) Uani 1 1 d . . . . .
P1 P 0.23566(8) 0.61916(5) 0.26552(5) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.32749(8) 0.70432(5) 0.28025(5) 0.0221(2) Uani 1 1 d . . . . .
N1 N 0.3848(2) 0.80917(17) 0.43213(14) 0.0217(7) Uani 1 1 d . . . . .
N2 N 0.4598(2) 0.82065(17) 0.35515(14) 0.0217(7) Uani 1 1 d . . . . .
N3 N 0.1036(3) 0.5209(2) 0.38486(17) 0.0442(11) Uani 1 1 d . . . . .
N4 N 0.0802(3) 0.50419(18) 0.28992(16) 0.0289(8) Uani 1 1 d . . . . .
C1 C 0.1868(3) 0.5986(2) 0.32870(18) 0.0251(8) Uani 1 1 d . . . . .
H1 H 0.2026 0.6264 0.3619 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1264(3) 0.5441(2) 0.33317(18) 0.0269(9) Uani 1 1 d . . . . .
C3 C 0.3238(3) 0.7388(2) 0.34928(17) 0.0227(8) Uani 1 1 d . . . . .
H3 H 0.2741 0.7232 0.3700 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3865(3) 0.78651(19) 0.37605(17) 0.0199(7) Uani 1 1 d . . . . .
C5 C 0.0171(5) 0.4548(4) 0.3122(3) 0.068(2) Uani 1 1 d . . . . .
H5A H 0.0294 0.4095 0.2979 0.082 Uiso 1 1 calc R U . . .
H5B H -0.0525 0.4661 0.3006 0.082 Uiso 1 1 calc R U . . .
C6 C 0.0453(4) 0.4593(2) 0.3774(2) 0.0366(11) Uani 1 1 d . . . . .
H6A H -0.0130 0.4627 0.3972 0.044 Uiso 1 1 calc R U . . .
H6B H 0.0843 0.4201 0.3928 0.044 Uiso 1 1 calc R U . . .
C7 C 0.4474(3) 0.8683(2) 0.44447(18) 0.0242(8) Uani 1 1 d . . . . .
H7A H 0.4817 0.8679 0.4850 0.029 Uiso 1 1 calc R U . . .
H7B H 0.4094 0.9102 0.4377 0.029 Uiso 1 1 calc R U . . .
C8 C 0.5180(3) 0.8604(2) 0.40112(19) 0.0270(9) Uani 1 1 d . . . . .
H8A H 0.5364 0.9042 0.3862 0.032 Uiso 1 1 calc R U . . .
H8B H 0.5777 0.8363 0.4184 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0627(3) 0.5228(2) 0.22926(17) 0.0235(8) Uani 1 1 d . . . . .
C10 C 0.1164(3) 0.4903(2) 0.19094(19) 0.0265(9) Uani 1 1 d . . . . .
C11 C 0.0995(3) 0.5091(2) 0.1324(2) 0.0321(10) Uani 1 1 d . . . . .
H11 H 0.1337 0.4872 0.1053 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0337(3) 0.5593(2) 0.1133(2) 0.0331(10) Uani 1 1 d . . . . .
H12 H 0.0245 0.5722 0.0735 0.040 Uiso 1 1 calc R U . . .
C13 C -0.0191(3) 0.5909(2) 0.15220(19) 0.0294(9) Uani 1 1 d . . . . .
H13 H -0.0639 0.6254 0.1387 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0066(3) 0.5723(2) 0.21055(19) 0.0262(9) Uani 1 1 d . . . . .
C15 C -0.1767(4) 0.5818(3) 0.2351(3) 0.0600(17) Uani 1 1 d . . . . .
H15A H -0.2009 0.5956 0.1951 0.090 Uiso 1 1 calc R U . . .
H15B H -0.2171 0.6020 0.2617 0.090 Uiso 1 1 calc R U . . .
H15C H -0.1799 0.5330 0.2380 0.090 Uiso 1 1 calc R U . . .
C16 C -0.0695(3) 0.6051(2) 0.2519(2) 0.0338(10) Uani 1 1 d . . . . .
H16 H -0.0456 0.5894 0.2924 0.041 Uiso 1 1 calc R U . . .
C17 C -0.0667(5) 0.6810(3) 0.2516(3) 0.0548(15) Uani 1 1 d . . . . .
H17A H 0.0004 0.6962 0.2635 0.082 Uiso 1 1 calc R U . . .
H17B H -0.1083 0.6984 0.2788 0.082 Uiso 1 1 calc R U . . .
H17C H -0.0904 0.6974 0.2122 0.082 Uiso 1 1 calc R U . . .
C18 C 0.1493(4) 0.3662(3) 0.1984(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.0923 0.3595 0.2181 0.101 Uiso 1 1 calc R U . . .
H18B H 0.1991 0.3328 0.2120 0.101 Uiso 1 1 calc R U . . .
H18C H 0.1300 0.3616 0.1562 0.101 Uiso 1 1 calc R U . . .
C19 C 0.1911(3) 0.4367(2) 0.2122(2) 0.0382(11) Uani 1 1 d . . . . .
H19 H 0.2074 0.4408 0.2555 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2855(4) 0.4437(3) 0.1864(3) 0.0506(14) Uani 1 1 d . . . . .
H20A H 0.2722 0.4367 0.1442 0.076 Uiso 1 1 calc R U . . .
H20B H 0.3328 0.4104 0.2040 0.076 Uiso 1 1 calc R U . . .
H20C H 0.3123 0.4886 0.1945 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1532(3) 0.5380(2) 0.44154(18) 0.0262(9) Uani 1 1 d . . . . .
C22 C 0.2391(3) 0.5047(2) 0.4636(2) 0.0317(10) Uani 1 1 d . . . . .
C23 C 0.2787(4) 0.5163(3) 0.5216(2) 0.0493(14) Uani 1 1 d . . . . .
H23 H 0.3368 0.4940 0.5379 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2348(6) 0.5594(4) 0.5551(2) 0.071(2) Uani 1 1 d . . . . .
H24 H 0.2617 0.5659 0.5948 0.086 Uiso 1 1 calc R U . . .
C25 C 0.1527(5) 0.5933(3) 0.5322(3) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.1245 0.6241 0.5560 0.076 Uiso 1 1 calc R U . . .
C26 C 0.1092(4) 0.5840(2) 0.4749(3) 0.0424(13) Uani 1 1 d . . . . .
C31 C 0.0340(4) 0.6853(3) 0.4218(2) 0.0468(13) Uani 1 1 d . . . . .
H31A H 0.0561 0.7093 0.4581 0.070 Uiso 0.53(3) 1 calc R U P A 1
H31B H -0.0243 0.7071 0.4011 0.070 Uiso 0.53(3) 1 calc R U P A 1
H31C H 0.0858 0.6858 0.3972 0.070 Uiso 0.53(3) 1 calc R U P A 1
H31D H 0.0968 0.7083 0.4311 0.070 Uiso 0.47(3) 1 calc R U P A 2
H31E H -0.0191 0.7175 0.4224 0.070 Uiso 0.47(3) 1 calc R U P A 2
H31F H 0.0292 0.6652 0.3829 0.070 Uiso 0.47(3) 1 calc R U P A 2
C32 C 0.2897(4) 0.4583(3) 0.4255(3) 0.0553(16) Uani 1 1 d . . . . .
H32 H 0.2476 0.4596 0.3866 0.066 Uiso 0.55(3) 1 calc R U P B 1
H32A H 0.2467 0.4457 0.3887 0.066 Uiso 0.45(3) 1 calc R U P B 2
C33 C 0.3868(5) 0.4880(3) 0.4145(3) 0.0674(19) Uani 1 1 d . . . . .
H33A H 0.3750 0.5308 0.3941 0.101 Uiso 1 1 calc R U . . .
H33B H 0.4188 0.4572 0.3906 0.101 Uiso 1 1 calc R U . . .
H33C H 0.4288 0.4953 0.4518 0.101 Uiso 1 1 calc R U . . .
C36 C 0.1200(4) 0.8685(4) 0.3501(2) 0.0568(16) Uani 1 1 d . . . . .
H36A H 0.1279 0.8223 0.3378 0.085 Uiso 1 1 calc R U . . .
H36B H 0.1146 0.8981 0.3162 0.085 Uiso 1 1 calc R U . . .
H36C H 0.0608 0.8722 0.3683 0.085 Uiso 1 1 calc R U . . .
C37 C 0.2091(3) 0.8890(2) 0.3944(2) 0.0350(10) Uani 1 1 d . . . . .
H37 H 0.2685 0.8835 0.3751 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2027(4) 0.9632(3) 0.4117(3) 0.0490(13) Uani 1 1 d . . . . .
H38A H 0.1445 0.9701 0.4303 0.073 Uiso 1 1 calc R U . . .
H38B H 0.1989 0.9912 0.3769 0.073 Uiso 1 1 calc R U . . .
H38C H 0.2609 0.9753 0.4391 0.073 Uiso 1 1 calc R U . . .
C39 C 0.2205(3) 0.8444(2) 0.44755(18) 0.0250(8) Uani 1 1 d . . . . .
C40 C 0.1480(3) 0.8427(2) 0.4834(2) 0.0346(10) Uani 1 1 d . . . . .
H40 H 0.0915 0.8697 0.4739 0.042 Uiso 1 1 calc R U . . .
C41 C 0.1566(3) 0.8027(3) 0.5326(2) 0.0358(10) Uani 1 1 d . . . . .
H41 H 0.1072 0.8037 0.5569 0.043 Uiso 1 1 calc R U . . .
C42 C 0.2362(3) 0.7616(2) 0.5465(2) 0.0317(10) Uani 1 1 d . . . . .
H42 H 0.2404 0.7334 0.5797 0.038 Uiso 1 1 calc R U . . .
C43 C 0.3033(3) 0.8027(2) 0.46305(17) 0.0233(8) Uani 1 1 d . . . . .
C44 C 0.3113(3) 0.7607(2) 0.51206(18) 0.0247(8) Uani 1 1 d . . . . .
C45 C 0.4032(4) 0.6583(2) 0.4844(2) 0.0334(10) Uani 1 1 d . . . . .
H45A H 0.3401 0.6357 0.4755 0.050 Uiso 1 1 calc R U . . .
H45B H 0.4533 0.6258 0.4997 0.050 Uiso 1 1 calc R U . . .
H45C H 0.4203 0.6786 0.4488 0.050 Uiso 1 1 calc R U . . .
C46 C 0.3968(4) 0.7132(2) 0.5302(2) 0.0360(11) Uani 1 1 d . . . . .
H46 H 0.3808 0.6893 0.5654 0.043 Uiso 1 1 calc R U . . .
C47 C 0.4926(4) 0.7464(3) 0.5494(3) 0.0521(14) Uani 1 1 d . . . . .
H47A H 0.5193 0.7627 0.5152 0.078 Uiso 1 1 calc R U . . .
H47B H 0.5380 0.7142 0.5705 0.078 Uiso 1 1 calc R U . . .
H47C H 0.4835 0.7840 0.5750 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5038(3) 0.8046(2) 0.30428(18) 0.0232(8) Uani 1 1 d . . . . .
C49 C 0.5721(3) 0.7517(2) 0.30725(19) 0.0281(9) Uani 1 1 d . . . . .
C50 C 0.6175(4) 0.7413(3) 0.2584(2) 0.0399(12) Uani 1 1 d . . . . .
H50 H 0.6642 0.7065 0.2588 0.048 Uiso 1 1 calc R U . . .
C51 C 0.5960(4) 0.7807(3) 0.2090(2) 0.0506(14) Uani 1 1 d . . . . .
H51 H 0.6267 0.7718 0.1759 0.061 Uiso 1 1 calc R U . . .
C52 C 0.5305(4) 0.8327(3) 0.2074(2) 0.0478(13) Uani 1 1 d . . . . .
H52 H 0.5170 0.8595 0.1734 0.057 Uiso 1 1 calc R U . . .
C53 C 0.4838(3) 0.8463(2) 0.25551(19) 0.0309(9) Uani 1 1 d . . . . .
C54 C 0.3094(4) 0.8848(3) 0.2335(3) 0.0552(15) Uani 1 1 d . . . . .
H54A H 0.3037 0.8697 0.1930 0.083 Uiso 1 1 calc R U . . .
H54B H 0.2662 0.9232 0.2359 0.083 Uiso 1 1 calc R U . . .
H54C H 0.2907 0.8485 0.2579 0.083 Uiso 1 1 calc R U . . .
C55 C 0.4142(4) 0.9053(2) 0.2549(2) 0.0403(11) Uani 1 1 d . . . . .
H55 H 0.4169 0.9204 0.2962 0.048 Uiso 1 1 calc R U . . .
C56 C 0.4429(5) 0.9654(3) 0.2199(3) 0.0640(18) Uani 1 1 d . . . . .
H56A H 0.5126 0.9746 0.2307 0.096 Uiso 1 1 calc R U . . .
H56B H 0.4053 1.0047 0.2285 0.096 Uiso 1 1 calc R U . . .
H56C H 0.4290 0.9554 0.1782 0.096 Uiso 1 1 calc R U . . .
C57 C 0.7037(4) 0.7191(3) 0.3885(3) 0.0529(14) Uani 1 1 d . . . . .
H57A H 0.7467 0.7055 0.3607 0.079 Uiso 1 1 calc R U . . .
H57B H 0.7180 0.6921 0.4239 0.079 Uiso 1 1 calc R U . . .
H57C H 0.7145 0.7664 0.3982 0.079 Uiso 1 1 calc R U . . .
C58 C 0.5974(3) 0.7086(2) 0.3613(2) 0.0339(10) Uani 1 1 d . . . . .
H58 H 0.5551 0.7228 0.3905 0.041 Uiso 1 1 calc R U . . .
C59 C 0.5775(4) 0.6343(3) 0.3477(3) 0.0509(14) Uani 1 1 d . . . . .
H59A H 0.5080 0.6280 0.3334 0.076 Uiso 1 1 calc R U . . .
H59B H 0.5958 0.6079 0.3832 0.076 Uiso 1 1 calc R U . . .
H59C H 0.6160 0.6197 0.3179 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0111(7) 0.6164(6) 0.4350(9) 0.039(4) Uani 0.53(3) 1 d . . P A 1
C29 C -0.0717(12) 0.5892(10) 0.4493(10) 0.044(4) Uani 0.52(6) 1 d . U P A 1
H29A H -0.0551 0.5581 0.4819 0.066 Uiso 0.52(6) 1 calc R U P A 1
H29B H -0.1062 0.5651 0.4157 0.066 Uiso 0.52(6) 1 calc R U P A 1
H29C H -0.1136 0.6247 0.4608 0.066 Uiso 0.52(6) 1 calc R U P A 1
C35 C 0.2980(9) 0.3889(5) 0.4397(8) 0.045(4) Uani 0.55(3) 1 d . U P B 1
H35A H 0.3383 0.3834 0.4777 0.068 Uiso 0.55(3) 1 calc R U P B 1
H35B H 0.3283 0.3654 0.4099 0.068 Uiso 0.55(3) 1 calc R U P B 1
H35C H 0.2330 0.3704 0.4410 0.068 Uiso 0.55(3) 1 calc R U P B 1
C28 C 0.0262(9) 0.6284(6) 0.4686(9) 0.030(4) Uani 0.47(3) 1 d . . P A 2
C30 C -0.0705(15) 0.6073(15) 0.4693(15) 0.059(6) Uani 0.48(6) 1 d . U P A 2
H30A H -0.0730 0.5584 0.4691 0.088 Uiso 0.48(6) 1 calc R U P A 2
H30B H -0.1122 0.6246 0.4347 0.088 Uiso 0.48(6) 1 calc R U P A 2
H30C H -0.0935 0.6243 0.5044 0.088 Uiso 0.48(6) 1 calc R U P A 2
C34 C 0.3171(16) 0.3910(9) 0.4719(14) 0.065(6) Uani 0.45(3) 1 d . U P B 2
H34A H 0.3622 0.4053 0.5062 0.097 Uiso 0.45(3) 1 calc R U P B 2
H34B H 0.3475 0.3557 0.4516 0.097 Uiso 0.45(3) 1 calc R U P B 2
H34C H 0.2571 0.3740 0.4842 0.097 Uiso 0.45(3) 1 calc R U P B 2
C60 C 0.4665(4) 1.0875(3) 0.3467(3) 0.0472(13) Uiso 1 1 d . . . . .
H60 H 0.4036 1.0919 0.3245 0.057 Uiso 0.885(10) 1 calc R U P C 1
C61 C 0.5428(4) 1.1230(3) 0.3313(2) 0.0448(12) Uiso 1 1 d . . . . .
H61 H 0.5331 1.1509 0.2979 0.054 Uiso 1 1 calc R U . . .
C62 C 0.6338(4) 1.1181(3) 0.3642(2) 0.0451(12) Uiso 1 1 d . . . . .
H62 H 0.6865 1.1436 0.3539 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6487(4) 1.0761(3) 0.4125(2) 0.0411(11) Uiso 1 1 d . . . . .
H63 H 0.7111 1.0727 0.4356 0.049 Uiso 1 1 calc R U . . .
C64 C 0.5717(3) 1.0399(2) 0.4259(2) 0.0335(10) Uiso 1 1 d . . . . .
H64 H 0.5820 1.0101 0.4581 0.040 Uiso 0.115(10) 1 calc R U P C 2
C65 C 0.4799(4) 1.0449(3) 0.3946(2) 0.0403(11) Uiso 1 1 d . . . . .
H65 H 0.4270 1.0201 0.4053 0.048 Uiso 1 1 calc R U . . .
F3 F 0.5861(3) 0.99670(18) 0.47217(15) 0.0476(12) Uiso 0.885(10) 1 d . . P C 1
F4 F 0.383(3) 1.087(2) 0.312(2) 0.097(16) Uiso 0.115(10) 1 d . . P C 2
F2 F 0.7843(11) 0.9088(8) 0.4627(7) 0.163(5) Uiso 0.5 1 d . . P D 1
C68 C 0.7949(7) 0.8648(4) 0.4983(4) 0.059(4) Uiso 0.5 1 d G . P D 1
C77 C 0.7236(6) 0.8644(4) 0.5345(4) 0.041(4) Uiso 0.5 1 d G . P D 1
H77 H 0.6723 0.8963 0.5290 0.050 Uiso 0.5 1 calc R U P D 1
C71 C 0.7273(5) 0.8173(5) 0.5788(4) 0.053(3) Uiso 0.5 1 d G . P D 1
H71 H 0.6786 0.8170 0.6036 0.064 Uiso 0.5 1 calc R U P D 1
C66 C 0.8024(6) 0.7707(4) 0.5869(3) 0.042(2) Uiso 0.5 1 d G . P D 1
H66 H 0.8049 0.7385 0.6172 0.050 Uiso 0.5 1 calc R U P D 1
C70 C 0.8737(5) 0.7712(4) 0.5507(4) 0.036(2) Uiso 0.5 1 d G . P D 1
H70 H 0.9250 0.7393 0.5562 0.044 Uiso 0.5 1 calc R U P D 1
C69 C 0.8700(5) 0.8182(5) 0.5064(3) 0.042(2) Uiso 0.5 1 d G . P D 1
H69 H 0.9187 0.8185 0.4816 0.050 Uiso 0.5 1 calc R U P D 1
F1 F 0.7170(14) 0.7936(10) 0.6128(9) 0.197(7) Uiso 0.5 1 d . . P E 2
C73 C 0.7691(8) 0.8800(5) 0.4994(5) 0.066(4) Uiso 0.5 1 d G . P E 2
H73 H 0.7445 0.9172 0.4765 0.079 Uiso 0.5 1 calc R U P E 2
C72 C 0.7204(7) 0.8571(6) 0.5438(5) 0.057(5) Uiso 0.5 1 d G . P E 2
H72 H 0.6625 0.8788 0.5512 0.069 Uiso 0.5 1 calc R U P E 2
C67 C 0.7564(8) 0.8026(6) 0.5774(4) 0.082(5) Uiso 0.5 1 d G . P E 2
C76 C 0.8411(8) 0.7710(4) 0.5666(4) 0.056(3) Uiso 0.5 1 d G . P E 2
H76 H 0.8658 0.7338 0.5895 0.068 Uiso 0.5 1 calc R U P E 2
C75 C 0.8898(6) 0.7939(5) 0.5222(5) 0.053(3) Uiso 0.5 1 d G . P E 2
H75 H 0.9477 0.7722 0.5148 0.064 Uiso 0.5 1 calc R U P E 2
C74 C 0.8538(7) 0.8483(6) 0.4886(4) 0.073(4) Uiso 0.5 1 d G . P E 2
H74 H 0.8871 0.8640 0.4583 0.087 Uiso 0.5 1 calc R U P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Cl1 2.3357(12) . ?
Au1 P1 2.4580(11) . ?
Au1 P2 2.4280(11) . ?
P1 P2 2.1254(14) . ?
P1 C1 1.754(4) . ?
P2 C3 1.753(4) . ?
N1 C4 1.382(5) . ?
N1 C7 1.472(5) . ?
N1 C43 1.431(5) . ?
N2 C4 1.372(5) . ?
N2 C8 1.473(5) . ?
N2 C48 1.444(5) . ?
N3 C2 1.367(5) . ?
N3 C6 1.470(6) . ?
N3 C21 1.434(6) . ?
N4 C2 1.366(5) . ?
N4 C5 1.465(6) . ?
N4 C9 1.442(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.508(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.513(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.402(6) . ?
C9 C14 1.404(6) . ?
C10 C11 1.396(6) . ?
C10 C19 1.523(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 C16 1.536(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.552(7) . ?
C16 H16 1.0000 . ?
C16 C17 1.520(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.540(7) . ?
C19 H19 1.0000 . ?
C19 C20 1.525(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.395(6) . ?
C21 C26 1.401(6) . ?
C22 C23 1.396(7) . ?
C22 C32 1.524(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(9) . ?
C26 C27 1.661(14) . ?
C26 C28 1.445(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 H31D 0.9800 . ?
C31 H31E 0.9800 . ?
C31 H31F 0.9800 . ?
C31 C27 1.459(11) . ?
C31 C28 1.589(13) . ?
C32 H32 1.0000 . ?
C32 H32A 1.0000 . ?
C32 C33 1.528(8) . ?
C32 C35 1.428(13) . ?
C32 C34 1.73(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C37 1.541(7) . ?
C37 H37 1.0000 . ?
C37 C38 1.544(7) . ?
C37 C39 1.513(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.399(6) . ?
C39 C43 1.423(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.378(7) . ?
C42 H42 0.9500 . ?
C42 C44 1.402(6) . ?
C43 C44 1.406(6) . ?
C44 C46 1.531(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 C46 1.541(6) . ?
C46 H46 1.0000 . ?
C46 C47 1.494(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.415(6) . ?
C48 C53 1.402(6) . ?
C49 C50 1.393(6) . ?
C49 C58 1.522(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.398(6) . ?
C53 C55 1.523(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.522(8) . ?
C55 H55 1.0000 . ?
C55 C56 1.537(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C58 1.529(7) . ?
C58 H58 1.0000 . ?
C58 C59 1.536(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C27 C29 1.36(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28 C30 1.41(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.365(8) . ?
C60 C65 1.391(8) . ?
C60 F4 1.31(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.393(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.364(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.374(7) . ?
C64 F3 1.370(6) . ?
C65 H65 0.9500 . ?
F2 C68 1.202(17) . ?
C68 C77 1.3900 . ?
C68 C69 1.3900 . ?
C77 H77 0.9500 . ?
C77 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
F1 C67 1.07(2) . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C73 C74 1.3900 . ?
C72 H72 0.9500 . ?
C72 C67 1.3900 . ?
C67 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Au1 P1 158.96(4) . . ?
Cl1 Au1 P2 149.31(4) . . ?
P2 Au1 P1 51.56(3) . . ?
P2 P1 Au1 63.49(4) . . ?
C1 P1 Au1 115.37(15) . . ?
C1 P1 P2 110.50(15) . . ?
P1 P2 Au1 64.95(4) . . ?
C3 P2 Au1 110.33(14) . . ?
C3 P2 P1 111.41(14) . . ?
C4 N1 C7 110.8(3) . . ?
C4 N1 C43 124.6(3) . . ?
C43 N1 C7 117.5(3) . . ?
C4 N2 C8 111.6(3) . . ?
C4 N2 C48 127.2(3) . . ?
C48 N2 C8 117.3(3) . . ?
C2 N3 C6 112.1(4) . . ?
C2 N3 C21 125.6(4) . . ?
C21 N3 C6 119.3(4) . . ?
C2 N4 C5 112.0(4) . . ?
C2 N4 C9 124.0(3) . . ?
C9 N4 C5 119.8(4) . . ?
P1 C1 H1 118.0 . . ?
C2 C1 P1 124.0(3) . . ?
C2 C1 H1 118.0 . . ?
N3 C2 C1 123.6(4) . . ?
N4 C2 N3 107.6(4) . . ?
N4 C2 C1 128.8(4) . . ?
P2 C3 H3 117.1 . . ?
C4 C3 P2 125.7(3) . . ?
C4 C3 H3 117.1 . . ?
N2 C4 N1 106.7(3) . . ?
N2 C4 C3 129.6(4) . . ?
C3 C4 N1 123.7(3) . . ?
N4 C5 H5A 111.0 . . ?
N4 C5 H5B 111.0 . . ?
N4 C5 C6 103.6(4) . . ?
H5A C5 H5B 109.0 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
N3 C6 C5 103.0(4) . . ?
N3 C6 H6A 111.2 . . ?
N3 C6 H6B 111.2 . . ?
C5 C6 H6A 111.2 . . ?
C5 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N1 C7 H7A 111.4 . . ?
N1 C7 H7B 111.4 . . ?
N1 C7 C8 102.0(3) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
N2 C8 C7 101.5(3) . . ?
N2 C8 H8A 111.5 . . ?
N2 C8 H8B 111.5 . . ?
C7 C8 H8A 111.5 . . ?
C7 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C10 C9 N4 118.1(4) . . ?
C10 C9 C14 122.4(4) . . ?
C14 C9 N4 119.5(4) . . ?
C9 C10 C19 121.4(4) . . ?
C11 C10 C9 117.6(4) . . ?
C11 C10 C19 121.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C16 122.3(4) . . ?
C13 C14 C9 118.1(4) . . ?
C13 C14 C16 119.6(4) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C14 C16 C15 109.1(4) . . ?
C14 C16 H16 108.2 . . ?
C15 C16 H16 108.2 . . ?
C17 C16 C14 114.0(4) . . ?
C17 C16 C15 108.9(5) . . ?
C17 C16 H16 108.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C10 C19 C18 111.1(4) . . ?
C10 C19 H19 108.0 . . ?
C10 C19 C20 112.9(4) . . ?
C18 C19 H19 108.0 . . ?
C20 C19 C18 108.8(5) . . ?
C20 C19 H19 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 119.4(4) . . ?
C22 C21 C26 121.9(4) . . ?
C26 C21 N3 118.4(4) . . ?
C21 C22 C23 117.9(5) . . ?
C21 C22 C32 121.3(5) . . ?
C23 C22 C32 120.8(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.1 . . ?
C24 C25 C26 121.8(5) . . ?
C26 C25 H25 119.1 . . ?
C21 C26 C27 109.6(9) . . ?
C21 C26 C28 139.0(10) . . ?
C25 C26 C21 117.0(5) . . ?
C25 C26 C27 133.3(9) . . ?
C25 C26 C28 104.0(10) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H31D C31 H31E 109.5 . . ?
H31D C31 H31F 109.5 . . ?
H31E C31 H31F 109.5 . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
C28 C31 H31D 109.5 . . ?
C28 C31 H31E 109.5 . . ?
C28 C31 H31F 109.5 . . ?
C22 C32 H32 104.5 . . ?
C22 C32 H32A 112.6 . . ?
C22 C32 C33 110.6(4) . . ?
C22 C32 C34 101.0(9) . . ?
C33 C32 H32 104.5 . . ?
C33 C32 H32A 112.6 . . ?
C33 C32 C34 106.8(8) . . ?
C35 C32 C22 119.2(8) . . ?
C35 C32 H32 104.5 . . ?
C35 C32 C33 112.0(7) . . ?
C34 C32 H32A 112.6 . . ?
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 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
C36 C37 H37 107.8 . . ?
C36 C37 C38 111.1(4) . . ?
C38 C37 H37 107.8 . . ?
C39 C37 C36 111.3(4) . . ?
C39 C37 H37 107.8 . . ?
C39 C37 C38 110.9(4) . . ?
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 . . ?
C40 C39 C37 120.2(4) . . ?
C40 C39 C43 117.4(4) . . ?
C43 C39 C37 122.4(4) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(4) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C44 120.7(4) . . ?
C44 C42 H42 119.6 . . ?
C39 C43 N1 119.2(4) . . ?
C44 C43 N1 119.2(4) . . ?
C44 C43 C39 121.3(4) . . ?
C42 C44 C43 118.6(4) . . ?
C42 C44 C46 117.4(4) . . ?
C43 C44 C46 124.0(4) . . ?
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 112.0(4) . . ?
C44 C46 H46 105.4 . . ?
C45 C46 H46 105.4 . . ?
C47 C46 C44 115.1(4) . . ?
C47 C46 C45 112.5(4) . . ?
C47 C46 H46 105.4 . . ?
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 . . ?
C49 C48 N2 119.2(4) . . ?
C53 C48 N2 118.1(4) . . ?
C53 C48 C49 122.5(4) . . ?
C48 C49 C58 122.4(4) . . ?
C50 C49 C48 116.9(4) . . ?
C50 C49 C58 120.6(4) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.3(5) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C55 121.2(4) . . ?
C52 C53 C48 118.0(4) . . ?
C52 C53 C55 120.8(4) . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C53 C55 H55 107.0 . . ?
C53 C55 C56 113.5(5) . . ?
C54 C55 C53 111.6(4) . . ?
C54 C55 H55 107.0 . . ?
C54 C55 C56 110.3(5) . . ?
C56 C55 H55 107.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
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 . . ?
C49 C58 C57 110.7(4) . . ?
C49 C58 H58 108.0 . . ?
C49 C58 C59 111.5(4) . . ?
C57 C58 H58 108.0 . . ?
C57 C58 C59 110.5(4) . . ?
C59 C58 H58 108.0 . . ?
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 . . ?
C31 C27 C26 107.4(8) . . ?
C29 C27 C26 111.1(11) . . ?
C29 C27 C31 130.5(12) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C28 C31 112.1(7) . . ?
C30 C28 C26 124.1(13) . . ?
C30 C28 C31 112.6(13) . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C61 C60 H60 119.6 . . ?
C61 C60 C65 120.7(5) . . ?
C65 C60 H60 119.6 . . ?
F4 C60 C61 120(2) . . ?
F4 C60 C65 119(2) . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 120.8 . . ?
C64 C63 C62 118.4(5) . . ?
C64 C63 H63 120.8 . . ?
C63 C64 H64 118.8 . . ?
C63 C64 C65 122.4(5) . . ?
C63 C64 F3 119.1(4) . . ?
C65 C64 H64 118.8 . . ?
F3 C64 C65 118.5(4) . . ?
C60 C65 H65 120.9 . . ?
C64 C65 C60 118.2(5) . . ?
C64 C65 H65 120.9 . . ?
F2 C68 C77 113.3(11) . . ?
F2 C68 C69 126.7(11) . . ?
C77 C68 C69 120.0 . . ?
C68 C77 H77 120.0 . . ?
C68 C77 C71 120.0 . . ?
C71 C77 H77 120.0 . . ?
C77 C71 H71 120.0 . . ?
C77 C71 C66 120.0 . . ?
C66 C71 H71 120.0 . . ?
C71 C66 H66 120.0 . . ?
C71 C66 C70 120.0 . . ?
C70 C66 H66 120.0 . . ?
C66 C70 H70 120.0 . . ?
C69 C70 C66 120.0 . . ?
C69 C70 H70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C67 C72 C73 120.0 . . ?
C67 C72 H72 120.0 . . ?
F1 C67 C72 112.5(15) . . ?
F1 C67 C76 127.1(15) . . ?
C76 C67 C72 120.0 . . ?
C67 C76 H76 120.0 . . ?
C67 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au1 P1 C1 C2 112.5(4) . . . . ?
Au1 P2 C3 C4 -121.7(3) . . . . ?
P1 P2 C3 C4 168.1(3) . . . . ?
P1 C1 C2 N3 167.0(4) . . . . ?
P1 C1 C2 N4 -12.4(7) . . . . ?
P2 P1 C1 C2 -178.0(3) . . . . ?
P2 C3 C4 N1 -175.6(3) . . . . ?
P2 C3 C4 N2 4.6(6) . . . . ?
N1 C7 C8 N2 26.0(4) . . . . ?
N1 C43 C44 C42 171.7(4) . . . . ?
N1 C43 C44 C46 -9.0(6) . . . . ?
N2 C48 C49 C50 -175.6(4) . . . . ?
N2 C48 C49 C58 3.0(6) . . . . ?
N2 C48 C53 C52 176.8(4) . . . . ?
N2 C48 C53 C55 -2.6(6) . . . . ?
N3 C21 C22 C23 -171.8(4) . . . . ?
N3 C21 C22 C32 9.5(6) . . . . ?
N3 C21 C26 C25 172.1(4) . . . . ?
N3 C21 C26 C27 -7.4(6) . . . . ?
N3 C21 C26 C28 -7.6(10) . . . . ?
N4 C5 C6 N3 12.8(7) . . . . ?
N4 C9 C10 C11 -179.5(4) . . . . ?
N4 C9 C10 C19 0.0(6) . . . . ?
N4 C9 C14 C13 177.7(4) . . . . ?
N4 C9 C14 C16 -3.5(6) . . . . ?
C2 N3 C6 C5 -11.2(6) . . . . ?
C2 N3 C21 C22 -82.2(6) . . . . ?
C2 N3 C21 C26 103.0(6) . . . . ?
C2 N4 C5 C6 -11.3(7) . . . . ?
C2 N4 C9 C10 109.1(5) . . . . ?
C2 N4 C9 C14 -70.9(5) . . . . ?
C4 N1 C7 C8 -23.6(4) . . . . ?
C4 N1 C43 C39 -74.1(5) . . . . ?
C4 N1 C43 C44 112.9(4) . . . . ?
C4 N2 C8 C7 -22.3(4) . . . . ?
C4 N2 C48 C49 -76.8(5) . . . . ?
C4 N2 C48 C53 109.1(5) . . . . ?
C5 N4 C2 N3 4.6(6) . . . . ?
C5 N4 C2 C1 -175.8(5) . . . . ?
C5 N4 C9 C10 -95.8(6) . . . . ?
C5 N4 C9 C14 84.1(6) . . . . ?
C6 N3 C2 N4 4.5(6) . . . . ?
C6 N3 C2 C1 -175.1(4) . . . . ?
C6 N3 C21 C22 76.9(6) . . . . ?
C6 N3 C21 C26 -97.9(6) . . . . ?
C7 N1 C4 N2 10.3(4) . . . . ?
C7 N1 C4 C3 -169.5(4) . . . . ?
C7 N1 C43 C39 73.7(5) . . . . ?
C7 N1 C43 C44 -99.3(4) . . . . ?
C8 N2 C4 N1 8.3(4) . . . . ?
C8 N2 C4 C3 -172.0(4) . . . . ?
C8 N2 C48 C49 79.1(5) . . . . ?
C8 N2 C48 C53 -95.1(5) . . . . ?
C9 N4 C2 N3 161.4(4) . . . . ?
C9 N4 C2 C1 -19.0(7) . . . . ?
C9 N4 C5 C6 -169.2(4) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C9 C10 C19 C18 100.9(6) . . . . ?
C9 C10 C19 C20 -136.5(5) . . . . ?
C9 C14 C16 C15 -110.3(5) . . . . ?
C9 C14 C16 C17 127.8(5) . . . . ?
C10 C9 C14 C13 -2.4(6) . . . . ?
C10 C9 C14 C16 176.4(4) . . . . ?
C10 C11 C12 C13 -1.6(7) . . . . ?
C11 C10 C19 C18 -79.6(6) . . . . ?
C11 C10 C19 C20 43.0(6) . . . . ?
C11 C12 C13 C14 -0.2(7) . . . . ?
C12 C13 C14 C9 2.2(6) . . . . ?
C12 C13 C14 C16 -176.6(4) . . . . ?
C13 C14 C16 C15 68.5(6) . . . . ?
C13 C14 C16 C17 -53.5(6) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C14 C9 C10 C19 -179.9(4) . . . . ?
C19 C10 C11 C12 -178.1(4) . . . . ?
C21 N3 C2 N4 164.8(5) . . . . ?
C21 N3 C2 C1 -14.7(8) . . . . ?
C21 N3 C6 C5 -172.9(5) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C21 C22 C32 C33 111.7(6) . . . . ?
C21 C22 C32 C35 -116.3(9) . . . . ?
C21 C22 C32 C34 -135.5(9) . . . . ?
C21 C26 C27 C31 -108.0(11) . . . . ?
C21 C26 C27 C29 103.5(17) . . . . ?
C21 C26 C28 C31 -63.5(15) . . . . ?
C21 C26 C28 C30 77(2) . . . . ?
C22 C21 C26 C25 -2.5(7) . . . . ?
C22 C21 C26 C27 177.9(5) . . . . ?
C22 C21 C26 C28 177.7(8) . . . . ?
C22 C23 C24 C25 -1.7(9) . . . . ?
C23 C22 C32 C33 -67.0(7) . . . . ?
C23 C22 C32 C35 65.0(9) . . . . ?
C23 C22 C32 C34 45.9(10) . . . . ?
C23 C24 C25 C26 1.9(9) . . . . ?
C24 C25 C26 C21 0.2(8) . . . . ?
C24 C25 C26 C27 179.6(7) . . . . ?
C24 C25 C26 C28 -180.0(6) . . . . ?
C25 C26 C27 C31 72.5(13) . . . . ?
C25 C26 C27 C29 -75.9(18) . . . . ?
C25 C26 C28 C31 116.7(12) . . . . ?
C25 C26 C28 C30 -103(2) . . . . ?
C26 C21 C22 C23 2.8(7) . . . . ?
C26 C21 C22 C32 -175.9(4) . . . . ?
C32 C22 C23 C24 178.1(5) . . . . ?
C36 C37 C39 C40 -62.7(6) . . . . ?
C36 C37 C39 C43 116.8(5) . . . . ?
C37 C39 C40 C41 -179.6(4) . . . . ?
C37 C39 C43 N1 8.4(6) . . . . ?
C37 C39 C43 C44 -178.7(4) . . . . ?
C38 C37 C39 C40 61.5(6) . . . . ?
C38 C37 C39 C43 -119.0(5) . . . . ?
C39 C40 C41 C42 -2.1(7) . . . . ?
C39 C43 C44 C42 -1.2(6) . . . . ?
C39 C43 C44 C46 178.2(4) . . . . ?
C40 C39 C43 N1 -172.0(4) . . . . ?
C40 C39 C43 C44 0.9(6) . . . . ?
C40 C41 C42 C44 1.7(7) . . . . ?
C41 C42 C44 C43 -0.1(6) . . . . ?
C41 C42 C44 C46 -179.5(4) . . . . ?
C42 C44 C46 C45 115.4(5) . . . . ?
C42 C44 C46 C47 -114.4(5) . . . . ?
C43 N1 C4 N2 160.0(4) . . . . ?
C43 N1 C4 C3 -19.8(6) . . . . ?
C43 N1 C7 C8 -175.6(3) . . . . ?
C43 C39 C40 C41 0.8(7) . . . . ?
C43 C44 C46 C45 -64.0(6) . . . . ?
C43 C44 C46 C47 66.2(6) . . . . ?
C48 N2 C4 N1 165.3(4) . . . . ?
C48 N2 C4 C3 -15.0(7) . . . . ?
C48 N2 C8 C7 178.2(3) . . . . ?
C48 C49 C50 C51 -0.6(7) . . . . ?
C48 C49 C58 C57 -114.3(5) . . . . ?
C48 C49 C58 C59 122.2(5) . . . . ?
C48 C53 C55 C54 -88.4(6) . . . . ?
C48 C53 C55 C56 146.2(5) . . . . ?
C49 C48 C53 C52 2.8(6) . . . . ?
C49 C48 C53 C55 -176.5(4) . . . . ?
C49 C50 C51 C52 1.7(8) . . . . ?
C50 C49 C58 C57 64.3(6) . . . . ?
C50 C49 C58 C59 -59.2(6) . . . . ?
C50 C51 C52 C53 -0.6(9) . . . . ?
C51 C52 C53 C48 -1.6(7) . . . . ?
C51 C52 C53 C55 177.7(5) . . . . ?
C52 C53 C55 C54 92.3(6) . . . . ?
C52 C53 C55 C56 -33.2(7) . . . . ?
C53 C48 C49 C50 -1.7(6) . . . . ?
C53 C48 C49 C58 176.9(4) . . . . ?
C58 C49 C50 C51 -179.2(5) . . . . ?
C60 C61 C62 C63 1.4(8) . . . . ?
C61 C60 C65 C64 0.3(8) . . . . ?
C61 C62 C63 C64 0.4(8) . . . . ?
C62 C63 C64 C65 -1.9(8) . . . . ?
C62 C63 C64 F3 177.9(5) . . . . ?
C63 C64 C65 C60 1.6(8) . . . . ?
C65 C60 C61 C62 -1.7(9) . . . . ?
F3 C64 C65 C60 -178.2(5) . . . . ?
F4 C60 C61 C62 -173(2) . . . . ?
F4 C60 C65 C64 172(2) . . . . ?
F2 C68 C77 C71 -178.5(12) . . . . ?
F2 C68 C69 C70 178.3(13) . . . . ?
C68 C77 C71 C66 0.0 . . . . ?
C77 C68 C69 C70 0.0 . . . . ?
C77 C71 C66 C70 0.0 . . . . ?
C71 C66 C70 C69 0.0 . . . . ?
C66 C70 C69 C68 0.0 . . . . ?
C69 C68 C77 C71 0.0 . . . . ?
F1 C67 C76 C75 -172.5(19) . . . . ?
C73 C72 C67 F1 173.5(16) . . . . ?
C73 C72 C67 C76 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C67 C76 C75 0.0 . . . . ?
C67 C76 C75 C74 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C74 C73 C72 C67 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.058
_oxdiff_exptl_absorpt_empirical_full_min 0.957
