# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_PPOCzPN
_database_code_depnum_ccdc_archive 'CCDC 2107137'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H36 N4 O2 P2'
_chemical_formula_sum            'C56 H36 N4 O2 P2'
_chemical_formula_weight         858.83
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.86946(16)
_cell_length_b                   13.14662(19)
_cell_length_c                   15.46934(19)
_cell_angle_alpha                106.2230(12)
_cell_angle_beta                 110.3555(12)
_cell_angle_gamma                94.7695(11)
_cell_volume                     2128.98(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16267
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.9890
_cell_measurement_theta_min      3.9560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22737
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.318
_diffrn_reflns_theta_min         3.228
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 200.00   0.50    3.00   0.00 -30.00   0.00    --   400
  2  ω    -72.00   1.00   0.50    3.00    --  -30.00 -72.00 -90.00  146
  3  ω   -113.00 -71.00   0.50    3.00    --  -30.00 180.00 -45.00   84
  4  φ      0.00 200.00   0.50    3.00   0.00 -67.00   0.00    --   400
  5  ω    -85.00 -13.00   0.50    3.00    --  -67.00  72.00  90.00  144
  6  ω   -133.00 -93.00   0.50    3.00    --  -67.00 180.00   0.00   80
  7  ω    -85.00 -12.00   0.50    3.00    --  -67.00  72.00 -90.00  146
  8  ω   -126.00 -86.00   0.50    3.00    --  -67.00 180.00-180.00   80
  9  φ      0.00 200.00   0.50    3.00 -25.00-110.00   0.00    --   400
 10  ω   -128.00 -20.00   0.50    3.00    -- -110.00  72.00-135.00  216
 11  ω   -128.00 -20.00   0.50    3.00    -- -110.00  72.00  45.00  216
 12  ω   -115.00 -20.00   0.50    3.00    -- -110.00  72.00 -45.00  190
 13  ω   -113.00 -23.00   0.50    3.00    -- -110.00  72.00 135.00  180
 14  ω   -141.00 -46.00   0.50    3.00    -- -110.00 180.00 -90.00  190
 15  ω   -141.00 -46.00   0.50    3.00    -- -110.00 180.00-180.00  190
 16  ω   -141.00 -59.00   0.50    3.00    -- -110.00 180.00  90.00  164
 17  ω   -141.00 -55.00   0.50    3.00    -- -110.00 180.00   0.00  172
 18  ω   -141.00 -59.00   0.50    3.00    -- -110.00 180.00  45.00  164
 19  ω   -141.00 -78.00   0.50    3.00    -- -110.00 180.00 -45.00  126
 20  ω   -140.00 -77.00   0.50    3.00    -- -110.00 180.00-135.00  126
 21  ω   -140.00 -56.00   0.50    3.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0491946000
_diffrn_orient_matrix_UB_12      -0.1089241000
_diffrn_orient_matrix_UB_13      0.0060124000
_diffrn_orient_matrix_UB_21      0.1180974000
_diffrn_orient_matrix_UB_22      0.0143095000
_diffrn_orient_matrix_UB_23      0.0893353000
_diffrn_orient_matrix_UB_31      -0.0599908000
_diffrn_orient_matrix_UB_32      0.0587183000
_diffrn_orient_matrix_UB_33      0.0681520000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7014
_reflns_number_total             7600

_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.072
_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)+(0.0623P)²+0.6147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C37(H37), C40(H40),
 C41(H41), C42(H42), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.92189(3) 0.45308(3) 0.19858(3) 0.02746(11) Uani 1 1 d . . . . .
P2 P 0.55229(3) 0.11062(3) 0.26000(3) 0.03039(11) Uani 1 1 d . . . . .
O1 O 0.99706(10) 0.49582(9) 0.15286(8) 0.0366(3) Uani 1 1 d . . . . .
O2 O 0.66215(10) 0.06867(10) 0.25273(8) 0.0393(3) Uani 1 1 d . . . . .
N7 N 0.39367(10) 0.33390(9) -0.06403(8) 0.0258(2) Uani 1 1 d . . . . .
N32 N 0.21833(11) 0.13840(10) -0.11725(8) 0.0284(3) Uani 1 1 d . . . . .
N57 N 0.10792(13) 0.01844(12) -0.53950(10) 0.0419(3) Uani 1 1 d . . . . .
N58 N 0.36021(15) 0.28522(13) -0.46065(11) 0.0447(3) Uani 1 1 d . . . . .
C1 C 0.33197(12) 0.26635(11) -0.16212(10) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.24487(13) 0.17147(11) -0.18861(10) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.18644(13) 0.10849(12) -0.28641(10) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.126680 0.045396 -0.304728 0.034 Uiso 1 1 calc R U . . .
C4 C 0.21441(13) 0.13676(12) -0.35755(10) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.30252(13) 0.23023(12) -0.33114(10) 0.0278(3) Uani 1 1 d . . . . .
C6 C 0.35987(13) 0.29377(11) -0.23385(10) 0.0270(3) Uani 1 1 d . . . . .
H6 H 0.419187 0.357066 -0.215874 0.032 Uiso 1 1 calc R U . . .
C8 C 0.52076(13) 0.35552(11) -0.01217(10) 0.0254(3) Uani 1 1 d . . . . .
C9 C 0.61248(13) 0.32845(12) -0.04545(10) 0.0286(3) Uani 1 1 d . . . . .
H9 H 0.593523 0.290422 -0.112381 0.034 Uiso 1 1 calc R U . . .
C10 C 0.73219(13) 0.35866(12) 0.02201(10) 0.0292(3) Uani 1 1 d . . . . .
H10 H 0.796544 0.341990 0.000710 0.035 Uiso 1 1 calc R U . . .
C11 C 0.76100(13) 0.41357(11) 0.12158(10) 0.0276(3) Uani 1 1 d . . . . .
C12 C 0.66811(13) 0.43857(11) 0.15429(10) 0.0274(3) Uani 1 1 d . . . . .
H12 H 0.687109 0.474490 0.221611 0.033 Uiso 1 1 calc R U . . .
C13 C 0.54656(13) 0.41027(11) 0.08706(10) 0.0259(3) Uani 1 1 d . . . . .
C14 C 0.43036(13) 0.42453(11) 0.09518(10) 0.0271(3) Uani 1 1 d . . . . .
C15 C 0.39755(14) 0.47627(12) 0.17232(11) 0.0317(3) Uani 1 1 d . . . . .
H15 H 0.457897 0.507875 0.236797 0.038 Uiso 1 1 calc R U . . .
C16 C 0.27513(15) 0.48061(13) 0.15293(12) 0.0368(4) Uani 1 1 d . . . . .
H16 H 0.251562 0.514753 0.204924 0.044 Uiso 1 1 calc R U . . .
C17 C 0.18584(14) 0.43548(13) 0.05800(12) 0.0358(3) Uani 1 1 d . . . . .
H17 H 0.102808 0.440518 0.046455 0.043 Uiso 1 1 calc R U . . .
C18 C 0.21628(13) 0.38379(12) -0.01914(11) 0.0308(3) Uani 1 1 d . . . . .
H18 H 0.155828 0.353562 -0.083705 0.037 Uiso 1 1 calc R U . . .
C19 C 0.33848(13) 0.37760(11) 0.00105(10) 0.0265(3) Uani 1 1 d . . . . .
C20 C 0.93770(13) 0.55355(12) 0.31144(11) 0.0309(3) Uani 1 1 d . . . . .
C21 C 0.90380(15) 0.53045(14) 0.38261(12) 0.0381(4) Uani 1 1 d . . . . .
H21 H 0.866925 0.458889 0.372469 0.046 Uiso 1 1 calc R U . . .
C22 C 0.92447(18) 0.61309(17) 0.46857(13) 0.0482(4) Uani 1 1 d . . . . .
H22 H 0.900899 0.598044 0.517159 0.058 Uiso 1 1 calc R U . . .
C23 C 0.97886(18) 0.71658(16) 0.48375(13) 0.0522(5) Uani 1 1 d . . . . .
H23 H 0.993233 0.772369 0.543031 0.063 Uiso 1 1 calc R U . . .
C24 C 1.01275(17) 0.74004(14) 0.41344(14) 0.0487(5) Uani 1 1 d . . . . .
H24 H 1.050301 0.811667 0.424400 0.058 Uiso 1 1 calc R U . . .
C25 C 0.99178(15) 0.65869(13) 0.32685(12) 0.0382(4) Uani 1 1 d . . . . .
H25 H 1.014251 0.674626 0.278107 0.046 Uiso 1 1 calc R U . . .
C26 C 0.96819(14) 0.33615(12) 0.23007(10) 0.0303(3) Uani 1 1 d . . . . .
C27 C 0.88538(16) 0.24741(14) 0.21834(13) 0.0399(4) Uani 1 1 d . . . . .
H27 H 0.799939 0.246994 0.194036 0.048 Uiso 1 1 calc R U . . .
C28 C 0.92703(18) 0.15922(15) 0.24203(14) 0.0467(4) Uani 1 1 d . . . . .
H28 H 0.869908 0.098004 0.232498 0.056 Uiso 1 1 calc R U . . .
C29 C 1.05088(18) 0.16026(15) 0.27928(13) 0.0460(4) Uani 1 1 d . . . . .
H29 H 1.079156 0.100037 0.295819 0.055 Uiso 1 1 calc R U . . .
C30 C 1.13426(17) 0.24924(15) 0.29263(12) 0.0443(4) Uani 1 1 d . . . . .
H30 H 1.219732 0.250377 0.319250 0.053 Uiso 1 1 calc R U . . .
C31 C 1.09344(15) 0.33627(14) 0.26733(12) 0.0376(4) Uani 1 1 d . . . . .
H31 H 1.150872 0.396436 0.275339 0.045 Uiso 1 1 calc R U . . .
C33 C 0.30664(13) 0.13078(11) -0.03301(10) 0.0272(3) Uani 1 1 d . . . . .
C34 C 0.42923(13) 0.12669(11) -0.01326(11) 0.0291(3) Uani 1 1 d . . . . .
H34 H 0.463950 0.128807 -0.059723 0.035 Uiso 1 1 calc R U . . .
C35 C 0.49874(14) 0.11942(11) 0.07631(11) 0.0295(3) Uani 1 1 d . . . . .
H35 H 0.583449 0.118498 0.092424 0.035 Uiso 1 1 calc R U . . .
C36 C 0.44699(14) 0.11335(12) 0.14450(10) 0.0299(3) Uani 1 1 d . . . . .
C37 C 0.32281(14) 0.11296(12) 0.12199(10) 0.0305(3) Uani 1 1 d . . . . .
H37 H 0.287082 0.106142 0.166847 0.037 Uiso 1 1 calc R U . . .
C38 C 0.25138(13) 0.12271(11) 0.03262(10) 0.0283(3) Uani 1 1 d . . . . .
C39 C 0.12322(13) 0.12586(12) -0.01392(10) 0.0292(3) Uani 1 1 d . . . . .
C40 C 0.02524(14) 0.12613(13) 0.01634(12) 0.0352(3) Uani 1 1 d . . . . .
H40 H 0.036137 0.122085 0.079025 0.042 Uiso 1 1 calc R U . . .
C41 C -0.08783(15) 0.13238(14) -0.04654(13) 0.0399(4) Uani 1 1 d . . . . .
H41 H -0.155234 0.132495 -0.026836 0.048 Uiso 1 1 calc R U . . .
C42 C -0.10430(15) 0.13854(15) -0.13877(13) 0.0411(4) Uani 1 1 d . . . . .
H42 H -0.183172 0.141977 -0.180917 0.049 Uiso 1 1 calc R U . . .
C43 C -0.00844(14) 0.13974(13) -0.17019(11) 0.0353(3) Uani 1 1 d . . . . .
H43 H -0.019795 0.144270 -0.232805 0.042 Uiso 1 1 calc R U . . .
C44 C 0.10494(13) 0.13405(11) -0.10631(10) 0.0287(3) Uani 1 1 d . . . . .
C45 C 0.58959(15) 0.24700(13) 0.34441(11) 0.0356(3) Uani 1 1 d . . . . .
C46 C 0.69554(18) 0.27515(17) 0.42812(15) 0.0586(5) Uani 1 1 d . . . . .
H46 H 0.746273 0.223931 0.438533 0.070 Uiso 1 1 calc R U . . .
C47 C 0.7280(2) 0.37744(18) 0.49671(17) 0.0705(7) Uani 1 1 d . . . . .
H47 H 0.800743 0.395854 0.553977 0.085 Uiso 1 1 calc R U . . .
C48 C 0.65621(19) 0.45223(16) 0.48276(14) 0.0519(5) Uani 1 1 d . . . . .
H48 H 0.679262 0.522399 0.530030 0.062 Uiso 1 1 calc R U . . .
C49 C 0.55069(19) 0.42567(15) 0.40022(14) 0.0506(5) Uani 1 1 d . . . . .
H49 H 0.500411 0.477382 0.390669 0.061 Uiso 1 1 calc R U . . .
C50 C 0.51738(18) 0.32356(15) 0.33080(13) 0.0464(4) Uani 1 1 d . . . . .
H50 H 0.444693 0.305859 0.273558 0.056 Uiso 1 1 calc R U . . .
C51 C 0.46974(14) 0.03015(13) 0.30476(11) 0.0322(3) Uani 1 1 d . . . . .
C52 C 0.46937(15) -0.08037(14) 0.27771(12) 0.0394(4) Uani 1 1 d . . . . .
H52 H 0.508278 -0.110338 0.234981 0.047 Uiso 1 1 calc R U . . .
C53 C 0.41308(16) -0.14681(16) 0.31232(14) 0.0461(4) Uani 1 1 d . . . . .
H53 H 0.413134 -0.222047 0.293275 0.055 Uiso 1 1 calc R U . . .
C54 C 0.35692(18) -0.10366(18) 0.37448(14) 0.0539(5) Uani 1 1 d . . . . .
H54 H 0.318260 -0.149017 0.398560 0.065 Uiso 1 1 calc R U . . .
C55 C 0.3569(2) 0.00562(19) 0.40172(16) 0.0603(5) Uani 1 1 d . . . . .
H55 H 0.317859 0.035084 0.444481 0.072 Uiso 1 1 calc R U . . .
C56 C 0.41305(17) 0.07271(16) 0.36754(14) 0.0470(4) Uani 1 1 d . . . . .
H56 H 0.412804 0.147895 0.387035 0.056 Uiso 1 1 calc R U . . .
C57 C 0.15500(14) 0.07002(12) -0.45867(11) 0.0320(3) Uani 1 1 d . . . . .
C58 C 0.33346(14) 0.26043(12) -0.40412(11) 0.0317(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4797(11) . ?
P1 C11 1.8007(14) . ?
P1 C20 1.8084(15) . ?
P1 C26 1.8097(15) . ?
P2 O2 1.4847(11) . ?
P2 C36 1.8014(15) . ?
P2 C45 1.8092(16) . ?
P2 C51 1.8077(16) . ?
N7 C1 1.4118(17) . ?
N7 C8 1.3998(18) . ?
N7 C19 1.4039(18) . ?
N32 C2 1.4123(18) . ?
N32 C33 1.3955(18) . ?
N32 C44 1.4122(19) . ?
N57 C57 1.146(2) . ?
N58 C58 1.143(2) . ?
C1 C2 1.413(2) . ?
C1 C6 1.389(2) . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(2) . ?
C4 C5 1.407(2) . ?
C4 C57 1.441(2) . ?
C5 C6 1.384(2) . ?
C5 C58 1.443(2) . ?
C6 H6 0.9500 . ?
C8 C9 1.389(2) . ?
C8 C13 1.4096(19) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.408(2) . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3973(19) . ?
C13 C14 1.450(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.404(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(2) . ?
C20 C21 1.393(2) . ?
C20 C25 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 C31 1.395(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(2) . ?
C31 H31 0.9500 . ?
C33 C34 1.388(2) . ?
C33 C38 1.409(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.409(2) . ?
C36 C37 1.391(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(2) . ?
C38 C39 1.449(2) . ?
C39 C40 1.396(2) . ?
C39 C44 1.406(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(2) . ?
C45 C46 1.385(2) . ?
C45 C50 1.389(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.373(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.394(2) . ?
C51 C56 1.387(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(3) . ?
C56 H56 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
O1 P1 C11 113.01(7) . . ?
O1 P1 C20 110.58(7) . . ?
O1 P1 C26 112.52(7) . . ?
C11 P1 C20 107.43(7) . . ?
C11 P1 C26 106.78(7) . . ?
C20 P1 C26 106.12(7) . . ?
O2 P2 C36 112.48(7) . . ?
O2 P2 C45 113.01(7) . . ?
O2 P2 C51 111.44(7) . . ?
C36 P2 C45 106.26(7) . . ?
C36 P2 C51 107.89(7) . . ?
C51 P2 C45 105.32(7) . . ?
C8 N7 C1 124.73(11) . . ?
C8 N7 C19 108.63(11) . . ?
C19 N7 C1 126.08(11) . . ?
C2 N32 C44 125.54(12) . . ?
C33 N32 C2 124.51(12) . . ?
C33 N32 C44 108.24(11) . . ?
N7 C1 C2 121.88(12) . . ?
C6 C1 N7 118.54(12) . . ?
C6 C1 C2 119.57(13) . . ?
N32 C2 C1 121.15(12) . . ?
C3 C2 N32 119.51(13) . . ?
C3 C2 C1 119.33(13) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.69(13) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.05(13) . . ?
C3 C4 C57 120.39(13) . . ?
C5 C4 C57 119.55(13) . . ?
C4 C5 C58 120.81(13) . . ?
C6 C5 C4 119.36(13) . . ?
C6 C5 C58 119.83(13) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.98(13) . . ?
C5 C6 H6 119.5 . . ?
N7 C8 C13 108.51(12) . . ?
C9 C8 N7 129.39(13) . . ?
C9 C8 C13 122.07(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.79(13) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.51(13) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 P1 115.83(11) . . ?
C12 C11 P1 123.95(11) . . ?
C12 C11 C10 120.15(13) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.28(13) . . ?
C13 C12 H12 120.4 . . ?
C8 C13 C14 107.09(12) . . ?
C12 C13 C8 119.18(13) . . ?
C12 C13 C14 133.73(13) . . ?
C15 C14 C13 133.77(13) . . ?
C15 C14 C19 119.07(13) . . ?
C19 C14 C13 107.09(12) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.71(14) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.05(14) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.14(14) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 121.2 . . ?
C17 C18 C19 117.56(14) . . ?
C19 C18 H18 121.2 . . ?
N7 C19 C14 108.65(12) . . ?
C18 C19 N7 128.77(13) . . ?
C18 C19 C14 122.44(13) . . ?
C21 C20 P1 124.00(12) . . ?
C21 C20 C25 120.00(15) . . ?
C25 C20 P1 115.96(12) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.35(17) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.40(18) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.53(16) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.80(18) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 119.91(17) . . ?
C24 C25 H25 120.0 . . ?
C27 C26 P1 123.17(12) . . ?
C27 C26 C31 119.20(15) . . ?
C31 C26 P1 117.62(12) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.22(16) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.19(17) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.94(16) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.19(16) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.23(16) . . ?
C30 C31 H31 119.9 . . ?
N32 C33 C38 109.12(13) . . ?
C34 C33 N32 128.39(13) . . ?
C34 C33 C38 122.44(13) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 C33 117.51(13) . . ?
C35 C34 H34 121.2 . . ?
C34 C35 H35 119.3 . . ?
C34 C35 C36 121.50(14) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 P2 115.67(11) . . ?
C37 C36 P2 124.01(11) . . ?
C37 C36 C35 120.29(13) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.12(13) . . ?
C38 C37 H37 120.4 . . ?
C33 C38 C39 106.84(12) . . ?
C37 C38 C33 119.06(13) . . ?
C37 C38 C39 134.09(14) . . ?
C40 C39 C38 133.34(14) . . ?
C40 C39 C44 119.33(14) . . ?
C44 C39 C38 107.29(13) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.80(15) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.83(15) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.60(15) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 121.4 . . ?
C42 C43 C44 117.15(15) . . ?
C44 C43 H43 121.4 . . ?
C39 C44 N32 108.48(12) . . ?
C43 C44 N32 129.21(14) . . ?
C43 C44 C39 122.28(14) . . ?
C46 C45 P2 117.48(13) . . ?
C46 C45 C50 118.62(16) . . ?
C50 C45 P2 123.89(13) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.40(18) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.57(19) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.83(18) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C48 C49 C50 120.16(18) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.42(17) . . ?
C49 C50 H50 119.8 . . ?
C52 C51 P2 117.12(12) . . ?
C56 C51 P2 123.90(13) . . ?
C56 C51 C52 118.90(16) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.78(16) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.80(18) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.84(18) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.77(18) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 119.91(18) . . ?
C55 C56 H56 120.0 . . ?
N57 C57 C4 178.88(17) . . ?
N58 C58 C5 178.69(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C11 C12 C13 175.71(11) . . . . ?
P1 C20 C21 C22 177.40(13) . . . . ?
P1 C20 C25 C24 -177.03(12) . . . . ?
P1 C26 C27 C28 178.60(13) . . . . ?
P1 C26 C31 C30 -179.98(13) . . . . ?
P2 C36 C37 C38 175.64(11) . . . . ?
P2 C45 C46 C47 -178.6(2) . . . . ?
P2 C45 C50 C49 178.33(15) . . . . ?
P2 C51 C52 C53 177.11(13) . . . . ?
P2 C51 C56 C55 -176.92(15) . . . . ?
O1 P1 C11 C10 41.33(13) . . . . ?
O1 P1 C11 C12 -135.62(12) . . . . ?
O1 P1 C20 C21 -163.63(12) . . . . ?
O1 P1 C20 C25 13.84(14) . . . . ?
O1 P1 C26 C27 -140.68(13) . . . . ?
O1 P1 C26 C31 38.96(14) . . . . ?
O2 P2 C36 C35 -24.63(14) . . . . ?
O2 P2 C36 C37 157.29(12) . . . . ?
O2 P2 C45 C46 -36.38(18) . . . . ?
O2 P2 C45 C50 144.79(15) . . . . ?
O2 P2 C51 C52 -33.84(14) . . . . ?
O2 P2 C51 C56 142.79(14) . . . . ?
N7 C1 C2 N32 -1.8(2) . . . . ?
N7 C1 C2 C3 179.58(13) . . . . ?
N7 C1 C6 C5 179.75(12) . . . . ?
N7 C8 C9 C10 -179.17(14) . . . . ?
N7 C8 C13 C12 178.56(12) . . . . ?
N7 C8 C13 C14 -1.32(15) . . . . ?
N32 C2 C3 C4 -177.40(13) . . . . ?
N32 C33 C34 C35 179.83(14) . . . . ?
N32 C33 C38 C37 179.28(13) . . . . ?
N32 C33 C38 C39 -0.15(16) . . . . ?
C1 N7 C8 C9 8.2(2) . . . . ?
C1 N7 C8 C13 -170.03(12) . . . . ?
C1 N7 C19 C14 170.09(13) . . . . ?
C1 N7 C19 C18 -14.3(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C2 N32 C33 C34 -17.4(2) . . . . ?
C2 N32 C33 C38 165.16(13) . . . . ?
C2 N32 C44 C39 -164.43(13) . . . . ?
C2 N32 C44 C43 13.7(2) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 C3 C4 C57 178.90(14) . . . . ?
C3 C4 C5 C6 -0.5(2) . . . . ?
C3 C4 C5 C58 179.52(13) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C6 C1 C2 N32 177.07(12) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C8 N7 C1 C2 118.13(15) . . . . ?
C8 N7 C1 C6 -60.79(18) . . . . ?
C8 N7 C19 C14 -1.66(15) . . . . ?
C8 N7 C19 C18 173.92(14) . . . . ?
C8 C9 C10 C11 1.0(2) . . . . ?
C8 C13 C14 C15 -176.50(16) . . . . ?
C8 C13 C14 C19 0.31(15) . . . . ?
C9 C8 C13 C12 0.1(2) . . . . ?
C9 C8 C13 C14 -179.74(13) . . . . ?
C9 C10 C11 P1 -176.95(11) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
C10 C11 C12 C13 -1.1(2) . . . . ?
C11 P1 C20 C21 72.62(14) . . . . ?
C11 P1 C20 C25 -109.90(12) . . . . ?
C11 P1 C26 C27 -16.14(15) . . . . ?
C11 P1 C26 C31 163.51(12) . . . . ?
C11 C12 C13 C8 1.0(2) . . . . ?
C11 C12 C13 C14 -179.18(15) . . . . ?
C12 C13 C14 C15 3.6(3) . . . . ?
C12 C13 C14 C19 -179.55(15) . . . . ?
C13 C8 C9 C10 -1.1(2) . . . . ?
C13 C14 C15 C16 175.74(15) . . . . ?
C13 C14 C19 N7 0.82(16) . . . . ?
C13 C14 C19 C18 -175.09(13) . . . . ?
C14 C15 C16 C17 -0.8(2) . . . . ?
C15 C14 C19 N7 178.18(13) . . . . ?
C15 C14 C19 C18 2.3(2) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C16 C17 C18 C19 0.4(2) . . . . ?
C17 C18 C19 N7 -177.11(14) . . . . ?
C17 C18 C19 C14 -2.1(2) . . . . ?
C19 N7 C1 C2 -52.3(2) . . . . ?
C19 N7 C1 C6 128.74(15) . . . . ?
C19 N7 C8 C9 -179.88(14) . . . . ?
C19 N7 C8 C13 1.85(15) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C20 P1 C11 C10 163.58(11) . . . . ?
C20 P1 C11 C12 -13.37(15) . . . . ?
C20 P1 C26 C27 98.25(14) . . . . ?
C20 P1 C26 C31 -82.10(13) . . . . ?
C20 C21 C22 C23 -0.6(3) . . . . ?
C21 C20 C25 C24 0.6(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C20 -0.6(3) . . . . ?
C25 C20 C21 C22 0.0(2) . . . . ?
C26 P1 C11 C10 -82.92(12) . . . . ?
C26 P1 C11 C12 100.14(13) . . . . ?
C26 P1 C20 C21 -41.33(15) . . . . ?
C26 P1 C20 C25 136.15(12) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C26 C31 C30 -0.3(2) . . . . ?
C27 C28 C29 C30 -0.4(3) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C26 1.3(3) . . . . ?
C31 C26 C27 C28 -1.0(2) . . . . ?
C33 N32 C2 C1 -49.1(2) . . . . ?
C33 N32 C2 C3 129.44(15) . . . . ?
C33 N32 C44 C39 1.18(16) . . . . ?
C33 N32 C44 C43 179.26(15) . . . . ?
C33 C34 C35 C36 1.7(2) . . . . ?
C33 C38 C39 C40 -176.55(16) . . . . ?
C33 C38 C39 C44 0.87(16) . . . . ?
C34 C33 C38 C37 1.7(2) . . . . ?
C34 C33 C38 C39 -177.77(13) . . . . ?
C34 C35 C36 P2 -177.21(11) . . . . ?
C34 C35 C36 C37 1.0(2) . . . . ?
C35 C36 C37 C38 -2.4(2) . . . . ?
C36 P2 C45 C46 -160.20(16) . . . . ?
C36 P2 C45 C50 20.98(18) . . . . ?
C36 P2 C51 C52 90.10(13) . . . . ?
C36 P2 C51 C56 -93.27(15) . . . . ?
C36 C37 C38 C33 1.1(2) . . . . ?
C36 C37 C38 C39 -179.66(15) . . . . ?
C37 C38 C39 C40 4.1(3) . . . . ?
C37 C38 C39 C44 -178.44(16) . . . . ?
C38 C33 C34 C35 -3.0(2) . . . . ?
C38 C39 C40 C41 178.41(16) . . . . ?
C38 C39 C44 N32 -1.25(16) . . . . ?
C38 C39 C44 C43 -179.50(14) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C39 C44 N32 176.59(13) . . . . ?
C40 C39 C44 C43 -1.7(2) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
C41 C42 C43 C44 0.3(3) . . . . ?
C42 C43 C44 N32 -176.99(15) . . . . ?
C42 C43 C44 C39 0.9(2) . . . . ?
C44 N32 C2 C1 114.21(16) . . . . ?
C44 N32 C2 C3 -67.21(19) . . . . ?
C44 N32 C33 C34 176.82(14) . . . . ?
C44 N32 C33 C38 -0.62(16) . . . . ?
C44 C39 C40 C41 1.2(2) . . . . ?
C45 P2 C36 C35 99.52(12) . . . . ?
C45 P2 C36 C37 -78.57(14) . . . . ?
C45 P2 C51 C52 -156.73(12) . . . . ?
C45 P2 C51 C56 19.90(16) . . . . ?
C45 C46 C47 C48 -0.2(4) . . . . ?
C46 C45 C50 C49 -0.5(3) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C47 C48 C49 C50 -0.5(3) . . . . ?
C48 C49 C50 C45 0.6(3) . . . . ?
C50 C45 C46 C47 0.3(3) . . . . ?
C51 P2 C36 C35 -147.94(11) . . . . ?
C51 P2 C36 C37 33.97(15) . . . . ?
C51 P2 C45 C46 85.49(17) . . . . ?
C51 P2 C45 C50 -93.33(16) . . . . ?
C51 C52 C53 C54 -0.2(3) . . . . ?
C52 C51 C56 C55 -0.3(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C53 C54 C55 C56 -0.2(3) . . . . ?
C54 C55 C56 C51 0.3(3) . . . . ?
C56 C51 C52 C53 0.3(2) . . . . ?
C57 C4 C5 C6 -179.63(13) . . . . ?
C57 C4 C5 C58 0.4(2) . . . . ?
C58 C5 C6 C1 -179.84(13) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_PPSCzPN-2
_database_code_depnum_ccdc_archive 'CCDC 2107140'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-28
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_RINTA01_PPSCzPN-2           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All crystals available were low-quality, fine needles, which
 diffracted extremely weakly, multiple data-collections showed the same
 behaviour. The best available data was chosen.
;
_vrf_PLAT020_PPSCzPN-2           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.596 Report
RESPONSE: All crystals available were low-quality, fine needles, which
 diffracted extremely weakly, multiple data-collections showed the same
 behaviour. The best available data was chosen.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C57 H37 Cl3 N4 P2 S2'
_chemical_formula_moiety         'C56 H36 N4 P2 S2, C H Cl3'
_chemical_formula_weight         1010.37
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        Pna21
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   31.259(2)
_cell_length_b                   14.5391(11)
_cell_length_c                   21.3955(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     9723.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4241
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      67.54
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4160.00
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.40a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.403
_exptl_absorpt_correction_T_max  0.966

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            97548
_diffrn_reflns_av_unetI/netI     0.2598
_diffrn_reflns_av_R_equivalents  0.5961
_diffrn_reflns_theta_max         70.402
_diffrn_reflns_theta_min         2.827
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16129
_reflns_number_gt                4786
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_max     0.774
_reflns_Friedel_fraction_full    0.815

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2882
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.2527
_refine_ls_wR_factor_gt          0.1689
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16129
_refine_ls_number_parameters     1225
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.19(4)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.3717(3) 0.4064(5) 0.2056(5) 0.178(4) Uani 1 1 d . . . . .
Cl2 Cl 0.3659(3) 0.5895(4) 0.1614(3) 0.141(3) Uani 1 1 d . . . . .
Cl3 Cl 0.3225(3) 0.5407(6) 0.2726(4) 0.156(3) Uani 1 1 d . . . . .
Cl4 Cl 0.19067(18) 0.4911(4) 0.6151(3) 0.116(2) Uani 1 1 d . . . . .
Cl5 Cl 0.1874(3) 0.6851(5) 0.6336(5) 0.175(4) Uani 1 1 d . . . . .
Cl6 Cl 0.11027(19) 0.5754(5) 0.6456(3) 0.139(3) Uani 1 1 d . . . . .
S20 S 0.24906(17) -0.1028(4) 0.6250(3) 0.0945(17) Uani 1 1 d . . . . .
S46 S 0.27009(15) 0.3209(3) 0.6652(2) 0.0784(14) Uani 1 1 d . . . . .
S80 S 0.50279(18) 0.8842(4) 0.3616(3) 0.0930(16) Uani 1 1 d . . . . .
S106 S 0.52096(16) 0.3855(3) 0.3873(2) 0.0791(14) Uani 1 1 d . . . . .
P20 P 0.27185(16) -0.0690(4) 0.5430(3) 0.0788(15) Uani 1 1 d . . . . .
P46 P 0.32636(16) 0.2871(3) 0.6949(2) 0.0691(13) Uani 1 1 d . . . . .
P80 P 0.45645(16) 0.7941(4) 0.3605(2) 0.0760(14) Uani 1 1 d . . . . .
P106 P 0.52862(15) 0.4287(3) 0.4724(2) 0.0695(14) Uani 1 1 d . . . . .
N7 N 0.4577(5) 0.0083(10) 0.5598(8) 0.072(4) Uani 1 1 d . . . . .
N33 N 0.4430(5) 0.1753(11) 0.4857(7) 0.073(4) Uani 1 1 d . . . . .
N59 N 0.6075(6) 0.1761(13) 0.3587(10) 0.110(6) Uani 1 1 d . . . . .
N60 N 0.6341(7) -0.0429(16) 0.4737(9) 0.118(7) Uani 1 1 d . . . . .
N67 N 0.4084(5) 0.7135(9) 0.6226(7) 0.067(4) Uani 1 1 d . . . . .
N93 N 0.3623(5) 0.5447(9) 0.5827(8) 0.066(4) Uani 1 1 d . . . . .
N119 N 0.2300(6) 0.5751(12) 0.7781(9) 0.094(5) Uani 1 1 d . . . . .
N120 N 0.2820(6) 0.8110(12) 0.8184(10) 0.109(7) Uani 1 1 d . . . . .
C1 C 0.4891(7) 0.0446(15) 0.5192(10) 0.078(6) Uani 1 1 d . . . . .
C2 C 0.4810(6) 0.1242(16) 0.4839(10) 0.077(6) Uani 1 1 d . . . . .
C3 C 0.5119(7) 0.1555(14) 0.4424(9) 0.080(6) Uani 1 1 d . . . . .
H3 H 0.505667 0.207158 0.416817 0.097 Uiso 1 1 calc R U . . .
C4 C 0.5515(7) 0.1136(15) 0.4374(10) 0.080(6) Uani 1 1 d . . . . .
C5 C 0.5597(7) 0.0361(17) 0.4745(11) 0.088(6) Uani 1 1 d . . . . .
C6 C 0.5287(7) 0.0016(13) 0.5156(9) 0.078(6) Uani 1 1 d . . . . .
H6 H 0.534750 -0.050766 0.540668 0.094 Uiso 1 1 calc R U . . .
C8 C 0.4151(6) -0.0082(12) 0.5470(11) 0.075(5) Uani 1 1 d . . . . .
C9 C 0.3934(7) -0.0062(13) 0.4898(10) 0.077(5) Uani 1 1 d . . . . .
H9 H 0.408230 0.005623 0.451855 0.092 Uiso 1 1 calc R U . . .
C10 C 0.3510(6) -0.0214(11) 0.4898(9) 0.070(5) Uani 1 1 d . . . . .
H10 H 0.335617 -0.012804 0.452003 0.084 Uiso 1 1 calc R U . . .
C11 C 0.3280(5) -0.0502(11) 0.5447(9) 0.061(5) Uani 1 1 d . . . . .
C12 C 0.3509(6) -0.0558(12) 0.6005(9) 0.070(5) Uani 1 1 d . . . . .
H12 H 0.336493 -0.073009 0.637763 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3938(7) -0.0369(12) 0.6024(9) 0.066(5) Uani 1 1 d . . . . .
C14 C 0.4257(6) -0.0323(12) 0.6510(9) 0.072(5) Uani 1 1 d . . . . .
C15 C 0.4238(7) -0.0462(12) 0.7165(9) 0.077(6) Uani 1 1 d . . . . .
H15 H 0.397649 -0.062150 0.736426 0.092 Uiso 1 1 calc R U . . .
C16 C 0.4615(7) -0.0358(13) 0.7506(10) 0.081(6) Uani 1 1 d . . . . .
H16 H 0.460864 -0.046603 0.794432 0.097 Uiso 1 1 calc R U . . .
C17 C 0.4996(7) -0.0104(13) 0.7231(12) 0.086(6) Uani 1 1 d . . . . .
H17 H 0.524524 -0.003790 0.748168 0.103 Uiso 1 1 calc R U . . .
C18 C 0.5020(7) 0.0057(12) 0.6588(10) 0.082(6) Uani 1 1 d . . . . .
H18 H 0.527750 0.025164 0.639286 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4645(7) -0.0083(12) 0.6250(9) 0.069(5) Uani 1 1 d . . . . .
C21 C 0.2602(6) -0.1557(14) 0.4855(9) 0.072(5) Uani 1 1 d . . . . .
C22 C 0.2210(9) -0.194(2) 0.4833(16) 0.167(14) Uani 1 1 d . . . . .
H22 H 0.200572 -0.176539 0.513927 0.200 Uiso 1 1 calc R U . . .
C23 C 0.2089(9) -0.259(2) 0.4380(16) 0.171(15) Uani 1 1 d . . . . .
H23 H 0.180613 -0.282348 0.437518 0.205 Uiso 1 1 calc R U . . .
C24 C 0.2372(7) -0.2869(15) 0.3957(12) 0.091(6) Uani 1 1 d . . . . .
H24 H 0.229512 -0.332221 0.365774 0.109 Uiso 1 1 calc R U . . .
C25 C 0.2756(8) -0.2518(16) 0.3956(12) 0.105(8) Uani 1 1 d . . . . .
H25 H 0.295621 -0.270649 0.364835 0.126 Uiso 1 1 calc R U . . .
C26 C 0.2874(7) -0.1872(16) 0.4402(11) 0.103(7) Uani 1 1 d . . . . .
H26 H 0.315734 -0.163757 0.439208 0.124 Uiso 1 1 calc R U . . .
C27 C 0.2512(6) 0.0364(15) 0.5124(11) 0.079(6) Uani 1 1 d . . . . .
C28 C 0.2421(7) 0.0477(16) 0.4477(12) 0.106(8) Uani 1 1 d . . . . .
H28 H 0.244592 -0.003030 0.419979 0.127 Uiso 1 1 calc R U . . .
C29 C 0.2299(9) 0.131(2) 0.4258(12) 0.119(8) Uani 1 1 d . . . . .
H29 H 0.225155 0.138162 0.382155 0.143 Uiso 1 1 calc R U . . .
C30 C 0.2239(7) 0.2074(18) 0.4642(14) 0.101(7) Uani 1 1 d . . . . .
H30 H 0.214808 0.264904 0.447764 0.121 Uiso 1 1 calc R U . . .
C31 C 0.2318(7) 0.1959(18) 0.5265(15) 0.114(8) Uani 1 1 d . . . . .
H31 H 0.228295 0.246364 0.554247 0.136 Uiso 1 1 calc R U . . .
C32 C 0.2446(8) 0.113(2) 0.5492(13) 0.123(9) Uani 1 1 d . . . . .
H32 H 0.249107 0.106859 0.592939 0.147 Uiso 1 1 calc R U . . .
C34 C 0.4209(6) 0.2023(12) 0.5409(9) 0.066(5) Uani 1 1 d . . . . .
C35 C 0.4345(6) 0.1996(12) 0.6025(9) 0.070(5) Uani 1 1 d . . . . .
H35 H 0.462121 0.177530 0.613548 0.084 Uiso 1 1 calc R U . . .
C36 C 0.4057(6) 0.2312(11) 0.6475(9) 0.069(5) Uani 1 1 d . . . . .
H36 H 0.414955 0.234187 0.689697 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3634(6) 0.2587(12) 0.6336(8) 0.063(5) Uani 1 1 d . . . . .
C38 C 0.3517(6) 0.2635(12) 0.5712(9) 0.070(5) Uani 1 1 d . . . . .
H38 H 0.324426 0.287104 0.560068 0.083 Uiso 1 1 calc R U . . .
C39 C 0.3801(7) 0.2335(12) 0.5239(8) 0.070(5) Uani 1 1 d . . . . .
C40 C 0.3768(7) 0.2240(13) 0.4570(10) 0.071(5) Uani 1 1 d . . . . .
C41 C 0.3424(7) 0.2394(13) 0.4169(11) 0.082(6) Uani 1 1 d . . . . .
H41 H 0.315604 0.260276 0.432378 0.099 Uiso 1 1 calc R U . . .
C42 C 0.3486(7) 0.2229(13) 0.3529(11) 0.089(6) Uani 1 1 d . . . . .
H42 H 0.326141 0.234056 0.323901 0.107 Uiso 1 1 calc R U . . .
C43 C 0.3879(8) 0.1902(14) 0.3324(10) 0.089(6) Uani 1 1 d . . . . .
H43 H 0.391008 0.179284 0.288913 0.107 Uiso 1 1 calc R U . . .
C44 C 0.4227(7) 0.1723(13) 0.3699(11) 0.088(6) Uani 1 1 d . . . . .
H44 H 0.449051 0.148834 0.354692 0.105 Uiso 1 1 calc R U . . .
C45 C 0.4150(7) 0.1923(13) 0.4332(10) 0.072(5) Uani 1 1 d . . . . .
C47 C 0.3265(6) 0.1858(12) 0.7419(9) 0.067(5) Uani 1 1 d . . . . .
C48 C 0.2967(7) 0.1159(13) 0.7327(9) 0.079(6) Uani 1 1 d . . . . .
H48 H 0.274801 0.122822 0.702225 0.095 Uiso 1 1 calc R U . . .
C49 C 0.2991(8) 0.0335(15) 0.7695(12) 0.093(7) Uani 1 1 d . . . . .
H49 H 0.278131 -0.013112 0.764088 0.112 Uiso 1 1 calc R U . . .
C50 C 0.3300(8) 0.0213(16) 0.8107(11) 0.089(6) Uani 1 1 d . . . . .
H50 H 0.332125 -0.035418 0.832512 0.106 Uiso 1 1 calc R U . . .
C51 C 0.3597(8) 0.0909(17) 0.8227(10) 0.094(6) Uani 1 1 d . . . . .
H51 H 0.380110 0.082718 0.855065 0.113 Uiso 1 1 calc R U . . .
C52 C 0.3598(7) 0.1721(15) 0.7881(10) 0.088(6) Uani 1 1 d . . . . .
H52 H 0.381249 0.217378 0.794574 0.105 Uiso 1 1 calc R U . . .
C53 C 0.3487(6) 0.3740(11) 0.7433(8) 0.062(5) Uani 1 1 d . . . . .
C54 C 0.3860(6) 0.4237(13) 0.7306(10) 0.075(5) Uani 1 1 d . . . . .
H54 H 0.401513 0.409507 0.693607 0.091 Uiso 1 1 calc R U . . .
C55 C 0.4013(7) 0.4919(13) 0.7689(9) 0.075(5) Uani 1 1 d . . . . .
H55 H 0.426784 0.524300 0.758908 0.090 Uiso 1 1 calc R U . . .
C56 C 0.3786(7) 0.5120(15) 0.8222(11) 0.086(6) Uani 1 1 d . . . . .
H56 H 0.388512 0.559560 0.848988 0.103 Uiso 1 1 calc R U . . .
C57 C 0.3418(7) 0.4649(15) 0.8377(9) 0.085(6) Uani 1 1 d . . . . .
H57 H 0.326808 0.480062 0.874930 0.102 Uiso 1 1 calc R U . . .
C58 C 0.3268(7) 0.3963(13) 0.7996(10) 0.083(6) Uani 1 1 d . . . . .
H58 H 0.301662 0.363489 0.810864 0.099 Uiso 1 1 calc R U . . .
C59 C 0.5831(7) 0.1469(15) 0.3952(12) 0.088(7) Uani 1 1 d . . . . .
C60 C 0.6004(9) -0.0090(17) 0.4747(10) 0.096(7) Uani 1 1 d . . . . .
C61 C 0.3707(6) 0.6820(12) 0.6532(9) 0.070(5) Uani 1 1 d . . . . .
C62 C 0.3502(6) 0.5996(13) 0.6366(9) 0.069(5) Uani 1 1 d . . . . .
C63 C 0.3133(6) 0.5710(12) 0.6685(9) 0.068(5) Uani 1 1 d . . . . .
H63 H 0.299103 0.515896 0.656617 0.081 Uiso 1 1 calc R U . . .
C64 C 0.2978(6) 0.6235(14) 0.7172(9) 0.072(5) Uani 1 1 d . . . . .
C65 C 0.3179(7) 0.7062(15) 0.7328(10) 0.079(6) Uani 1 1 d . . . . .
C66 C 0.3552(7) 0.7324(12) 0.7028(9) 0.075(5) Uani 1 1 d . . . . .
H66 H 0.370130 0.785629 0.716512 0.090 Uiso 1 1 calc R U . . .
C68 C 0.4141(7) 0.7283(12) 0.5581(10) 0.072(5) Uani 1 1 d . . . . .
C69 C 0.3820(6) 0.7261(11) 0.5134(9) 0.070(5) Uani 1 1 d . . . . .
H69 H 0.352955 0.713742 0.523319 0.084 Uiso 1 1 calc R U . . .
C70 C 0.3963(6) 0.7441(12) 0.4513(9) 0.072(5) Uani 1 1 d . . . . .
H70 H 0.375940 0.743064 0.418394 0.087 Uiso 1 1 calc R U . . .
C71 C 0.4390(6) 0.7632(12) 0.4369(8) 0.064(5) Uani 1 1 d . . . . .
C72 C 0.4688(6) 0.7678(11) 0.4870(9) 0.069(5) Uani 1 1 d . . . . .
H72 H 0.497572 0.785100 0.478863 0.082 Uiso 1 1 calc R U . . .
C73 C 0.4562(6) 0.7473(12) 0.5481(9) 0.063(5) Uani 1 1 d . . . . .
C74 C 0.4795(7) 0.7462(12) 0.6064(9) 0.070(5) Uani 1 1 d . . . . .
C75 C 0.5214(6) 0.7557(11) 0.6244(10) 0.073(5) Uani 1 1 d . . . . .
H75 H 0.542478 0.770589 0.594142 0.088 Uiso 1 1 calc R U . . .
C76 C 0.5335(7) 0.7437(13) 0.6876(10) 0.083(6) Uani 1 1 d . . . . .
H76 H 0.562611 0.748836 0.699808 0.099 Uiso 1 1 calc R U . . .
C77 C 0.5017(8) 0.7240(13) 0.7316(11) 0.085(6) Uani 1 1 d . . . . .
H77 H 0.509649 0.716581 0.774189 0.102 Uiso 1 1 calc R U . . .
C78 C 0.4599(7) 0.7150(11) 0.7155(9) 0.073(6) Uani 1 1 d . . . . .
H78 H 0.439027 0.701959 0.746453 0.088 Uiso 1 1 calc R U . . .
C79 C 0.4478(6) 0.7252(12) 0.6529(11) 0.073(5) Uani 1 1 d . . . . .
C81 C 0.4077(5) 0.8338(13) 0.3203(8) 0.063(5) Uani 1 1 d . . . . .
C82 C 0.3946(7) 0.9265(13) 0.3290(9) 0.074(5) Uani 1 1 d . . . . .
H82 H 0.412029 0.968958 0.351233 0.089 Uiso 1 1 calc R U . . .
C83 C 0.3558(7) 0.9526(15) 0.3040(10) 0.084(6) Uani 1 1 d . . . . .
H83 H 0.345864 1.013610 0.310557 0.101 Uiso 1 1 calc R U . . .
C84 C 0.3311(7) 0.8929(16) 0.2698(10) 0.088(6) Uani 1 1 d . . . . .
H84 H 0.304427 0.912959 0.253502 0.105 Uiso 1 1 calc R U . . .
C85 C 0.3446(7) 0.8039(16) 0.2589(10) 0.087(6) Uani 1 1 d . . . . .
H85 H 0.327530 0.762979 0.234937 0.104 Uiso 1 1 calc R U . . .
C86 C 0.3839(7) 0.7745(14) 0.2837(10) 0.088(6) Uani 1 1 d . . . . .
H86 H 0.394010 0.714142 0.275434 0.105 Uiso 1 1 calc R U . . .
C87 C 0.4682(6) 0.6898(12) 0.3203(9) 0.066(5) Uani 1 1 d . . . . .
C88 C 0.4499(6) 0.6062(13) 0.3349(10) 0.083(6) Uani 1 1 d . . . . .
H88 H 0.433094 0.601638 0.371751 0.100 Uiso 1 1 calc R U . . .
C89 C 0.4549(7) 0.5290(16) 0.2983(12) 0.096(7) Uani 1 1 d . . . . .
H89 H 0.440928 0.472742 0.308145 0.115 Uiso 1 1 calc R U . . .
C90 C 0.4817(8) 0.5373(19) 0.2451(13) 0.101(8) Uani 1 1 d . . . . .
H90 H 0.486805 0.484698 0.219887 0.121 Uiso 1 1 calc R U . . .
C91 C 0.4997(8) 0.615(2) 0.2299(11) 0.097(7) Uani 1 1 d . . . . .
H91 H 0.516088 0.617874 0.192535 0.117 Uiso 1 1 calc R U . . .
C92 C 0.4959(6) 0.6939(18) 0.2661(10) 0.088(6) Uani 1 1 d . . . . .
H92 H 0.510920 0.748636 0.255658 0.106 Uiso 1 1 calc R U . . .
C94 C 0.4040(6) 0.5197(11) 0.5672(9) 0.062(5) Uani 1 1 d . . . . .
C95 C 0.4425(6) 0.5225(11) 0.6010(8) 0.065(5) Uani 1 1 d . . . . .
H95 H 0.442822 0.542486 0.643269 0.078 Uiso 1 1 calc R U . . .
C96 C 0.4791(6) 0.4962(11) 0.5722(9) 0.065(5) Uani 1 1 d . . . . .
H96 H 0.505535 0.503436 0.593632 0.079 Uiso 1 1 calc R U . . .
C97 C 0.4793(6) 0.4577(12) 0.5102(9) 0.065(5) Uani 1 1 d . . . . .
C98 C 0.4398(6) 0.4495(12) 0.4787(9) 0.071(5) Uani 1 1 d . . . . .
H98 H 0.438969 0.422330 0.438369 0.086 Uiso 1 1 calc R U . . .
C99 C 0.4024(7) 0.4804(11) 0.5057(10) 0.068(5) Uani 1 1 d . . . . .
C100 C 0.3586(6) 0.4835(12) 0.4850(10) 0.068(5) Uani 1 1 d . . . . .
C101 C 0.3387(7) 0.4578(13) 0.4288(10) 0.080(6) Uani 1 1 d . . . . .
H101 H 0.354953 0.433394 0.395177 0.096 Uiso 1 1 calc R U . . .
C102 C 0.2950(8) 0.4687(12) 0.4236(10) 0.081(6) Uani 1 1 d . . . . .
H102 H 0.280430 0.449140 0.386928 0.097 Uiso 1 1 calc R U . . .
C103 C 0.2716(6) 0.5103(14) 0.4746(12) 0.086(6) Uani 1 1 d . . . . .
H103 H 0.241613 0.519063 0.470627 0.104 Uiso 1 1 calc R U . . .
C104 C 0.2915(7) 0.5375(12) 0.5286(9) 0.072(5) Uani 1 1 d . . . . .
H104 H 0.276107 0.565762 0.561696 0.086 Uiso 1 1 calc R U . . .
C105 C 0.3345(6) 0.5221(12) 0.5326(10) 0.066(5) Uani 1 1 d . . . . .
C107 C 0.5589(6) 0.5324(11) 0.4773(10) 0.073(5) Uani 1 1 d . . . . .
C108 C 0.5541(7) 0.5987(16) 0.4320(11) 0.089(6) Uani 1 1 d . . . . .
H108 H 0.536209 0.585537 0.397244 0.106 Uiso 1 1 calc R U . . .
C109 C 0.5737(9) 0.683(2) 0.4346(14) 0.109(8) Uani 1 1 d . . . . .
H109 H 0.568283 0.727815 0.403319 0.130 Uiso 1 1 calc R U . . .
C110 C 0.6009(9) 0.7017(18) 0.4821(19) 0.123(10) Uani 1 1 d . . . . .
H110 H 0.615817 0.758598 0.482638 0.148 Uiso 1 1 calc R U . . .
C111 C 0.6074(8) 0.6382(19) 0.5307(13) 0.114(8) Uani 1 1 d . . . . .
H111 H 0.624798 0.653056 0.565654 0.137 Uiso 1 1 calc R U . . .
C112 C 0.5877(7) 0.5542(16) 0.5261(11) 0.101(7) Uani 1 1 d . . . . .
H112 H 0.593680 0.508933 0.556912 0.122 Uiso 1 1 calc R U . . .
C113 C 0.5543(6) 0.3459(12) 0.5206(9) 0.063(5) Uani 1 1 d . . . . .
C114 C 0.5365(6) 0.3057(13) 0.5735(9) 0.074(5) Uani 1 1 d . . . . .
H114 H 0.508906 0.324900 0.586673 0.089 Uiso 1 1 calc R U . . .
C115 C 0.5578(7) 0.2376(14) 0.6083(10) 0.085(6) Uani 1 1 d . . . . .
H115 H 0.544810 0.211021 0.644157 0.103 Uiso 1 1 calc R U . . .
C116 C 0.5977(7) 0.2105(13) 0.5893(11) 0.080(6) Uani 1 1 d . . . . .
H116 H 0.612116 0.163582 0.611889 0.096 Uiso 1 1 calc R U . . .
C117 C 0.6176(7) 0.2496(18) 0.5381(12) 0.099(7) Uani 1 1 d . . . . .
H117 H 0.645553 0.230501 0.526325 0.119 Uiso 1 1 calc R U . . .
C118 C 0.5966(7) 0.3167(15) 0.5042(10) 0.083(6) Uani 1 1 d . . . . .
H118 H 0.610434 0.343973 0.469352 0.100 Uiso 1 1 calc R U . . .
C119 C 0.2605(8) 0.5956(14) 0.7497(11) 0.086(6) Uani 1 1 d . . . . .
C120 C 0.2988(7) 0.7653(14) 0.7818(11) 0.078(6) Uani 1 1 d . . . . .
C121 C 0.3411(8) 0.5039(14) 0.1996(11) 0.106(7) Uani 1 1 d . . . . .
H121 H 0.315341 0.487231 0.174303 0.128 Uiso 1 1 calc R U . . .
C122 C 0.1657(8) 0.5785(16) 0.6494(18) 0.169(14) Uani 1 1 d . . . . .
H122 H 0.171945 0.569233 0.694814 0.203 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.40a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C121 1.71(2) . ?
Cl2 C121 1.68(2) . ?
Cl3 C121 1.75(2) . ?
Cl4 C122 1.66(3) . ?
Cl5 C122 1.73(3) . ?
Cl6 C122 1.74(2) . ?
S20 P20 1.955(8) . ?
S46 P46 1.934(7) . ?
S80 P80 1.953(8) . ?
S106 P106 1.940(7) . ?
P20 C11 1.776(16) . ?
P20 C27 1.79(2) . ?
P20 C21 1.80(2) . ?
P46 C53 1.776(16) . ?
P46 C47 1.783(18) . ?
P46 C37 1.798(17) . ?
P80 C71 1.780(17) . ?
P80 C87 1.782(18) . ?
P80 C81 1.843(17) . ?
P106 C113 1.778(18) . ?
P106 C107 1.783(19) . ?
P106 C97 1.791(18) . ?
N7 C8 1.38(2) . ?
N7 C1 1.41(2) . ?
N7 C19 1.43(2) . ?
N33 C2 1.40(2) . ?
N33 C34 1.42(2) . ?
N33 C45 1.45(2) . ?
N59 C59 1.17(2) . ?
N60 C60 1.16(3) . ?
N67 C79 1.40(2) . ?
N67 C68 1.41(2) . ?
N67 C61 1.42(2) . ?
N93 C94 1.39(2) . ?
N93 C105 1.42(2) . ?
N93 C62 1.45(2) . ?
N119 C119 1.17(2) . ?
N120 C120 1.15(2) . ?
C1 C6 1.39(3) . ?
C1 C2 1.41(3) . ?
C2 C3 1.39(2) . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(3) . ?
C4 C59 1.42(3) . ?
C5 C6 1.40(3) . ?
C5 C60 1.43(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.40(3) . ?
C8 C13 1.42(3) . ?
C9 C10 1.34(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.44(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.44(3) . ?
C14 C19 1.38(2) . ?
C14 C15 1.42(2) . ?
C15 C16 1.40(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.40(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18 0.9500 . ?
C21 C22 1.35(3) . ?
C21 C26 1.37(3) . ?
C22 C23 1.40(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.33(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.30(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.39(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.37(3) . ?
C27 C28 1.42(3) . ?
C28 C29 1.36(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.39(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.37(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.39(2) . ?
C34 C39 1.40(2) . ?
C35 C36 1.40(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.41(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.39(2) . ?
C38 C39 1.41(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.44(2) . ?
C40 C45 1.38(2) . ?
C40 C41 1.40(3) . ?
C41 C42 1.40(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.38(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(3) . ?
C44 H44 0.9500 . ?
C47 C48 1.39(2) . ?
C47 C52 1.45(3) . ?
C48 C49 1.44(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.32(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.39(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.39(3) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.40(2) . ?
C53 C58 1.42(2) . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.37(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.38(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.37(2) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C61 C66 1.38(2) . ?
C61 C62 1.41(2) . ?
C62 C63 1.40(2) . ?
C63 C64 1.38(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.40(3) . ?
C64 C119 1.42(3) . ?
C65 C66 1.38(2) . ?
C65 C120 1.48(3) . ?
C66 H66 0.9500 . ?
C68 C73 1.36(2) . ?
C68 C69 1.39(2) . ?
C69 C70 1.43(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.40(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.42(2) . ?
C72 C73 1.40(2) . ?
C72 H72 0.9500 . ?
C73 C74 1.44(3) . ?
C74 C75 1.37(2) . ?
C74 C79 1.44(3) . ?
C75 C76 1.41(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.40(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.36(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.40(3) . ?
C78 H78 0.9500 . ?
C81 C86 1.38(2) . ?
C81 C82 1.42(2) . ?
C82 C83 1.38(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.37(3) . ?
C83 H83 0.9500 . ?
C84 C85 1.38(3) . ?
C84 H84 0.9500 . ?
C85 C86 1.40(3) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C88 1.38(2) . ?
C87 C92 1.45(3) . ?
C88 C89 1.38(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.42(3) . ?
C89 H89 0.9500 . ?
C90 C91 1.30(3) . ?
C90 H90 0.9500 . ?
C91 C92 1.39(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C94 C95 1.40(2) . ?
C94 C99 1.44(2) . ?
C95 C96 1.36(2) . ?
C95 H95 0.9500 . ?
C96 C97 1.44(2) . ?
C96 H96 0.9500 . ?
C97 C98 1.41(2) . ?
C98 C99 1.38(2) . ?
C98 H98 0.9500 . ?
C99 C100 1.44(2) . ?
C100 C105 1.39(2) . ?
C100 C101 1.40(3) . ?
C101 C102 1.38(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.45(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.37(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.37(2) . ?
C104 H104 0.9500 . ?
C107 C108 1.37(3) . ?
C107 C112 1.42(3) . ?
C108 C109 1.37(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.35(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.40(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.37(3) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 C114 1.39(2) . ?
C113 C118 1.43(2) . ?
C114 C115 1.41(2) . ?
C114 H114 0.9500 . ?
C115 C116 1.37(3) . ?
C115 H115 0.9500 . ?
C116 C117 1.38(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.38(3) . ?
C117 H117 0.9500 . ?
C118 H118 0.9500 . ?
C121 H121 1.0000 . ?
C122 H122 1.0000 . ?

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
C11 P20 C27 103.4(9) . . ?
C11 P20 C21 108.8(9) . . ?
C27 P20 C21 106.1(10) . . ?
C11 P20 S20 112.4(7) . . ?
C27 P20 S20 114.4(8) . . ?
C21 P20 S20 111.4(7) . . ?
C53 P46 C47 105.0(9) . . ?
C53 P46 C37 109.6(9) . . ?
C47 P46 C37 102.7(8) . . ?
C53 P46 S46 111.6(7) . . ?
C47 P46 S46 113.4(7) . . ?
C37 P46 S46 113.9(7) . . ?
C71 P80 C87 107.0(9) . . ?
C71 P80 C81 104.7(8) . . ?
C87 P80 C81 102.3(9) . . ?
C71 P80 S80 112.6(7) . . ?
C87 P80 S80 115.1(7) . . ?
C81 P80 S80 114.1(6) . . ?
C113 P106 C107 107.4(10) . . ?
C113 P106 C97 106.6(9) . . ?
C107 P106 C97 103.4(8) . . ?
C113 P106 S106 112.4(6) . . ?
C107 P106 S106 113.2(7) . . ?
C97 P106 S106 113.2(7) . . ?
C8 N7 C1 127.9(18) . . ?
C8 N7 C19 107.9(17) . . ?
C1 N7 C19 123.8(17) . . ?
C2 N33 C34 125.6(17) . . ?
C2 N33 C45 125.5(16) . . ?
C34 N33 C45 107.7(16) . . ?
C79 N67 C68 108.8(17) . . ?
C79 N67 C61 123.6(16) . . ?
C68 N67 C61 127.2(17) . . ?
C94 N93 C105 109.4(16) . . ?
C94 N93 C62 125.2(16) . . ?
C105 N93 C62 124.6(16) . . ?
C6 C1 C2 120(2) . . ?
C6 C1 N7 119(2) . . ?
C2 C1 N7 120.7(19) . . ?
C3 C2 N33 116(2) . . ?
C3 C2 C1 119(2) . . ?
N33 C2 C1 125.2(19) . . ?
C4 C3 C2 122(2) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 118(2) . . ?
C3 C4 C59 121(2) . . ?
C5 C4 C59 120(2) . . ?
C6 C5 C4 121(2) . . ?
C6 C5 C60 117(2) . . ?
C4 C5 C60 122(2) . . ?
C1 C6 C5 119(2) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N7 C8 C9 130(2) . . ?
N7 C8 C13 109.7(19) . . ?
C9 C8 C13 120.5(19) . . ?
C10 C9 C8 118.3(19) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 122.8(18) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 117.2(15) . . ?
C12 C11 P20 121.1(15) . . ?
C10 C11 P20 121.5(15) . . ?
C13 C12 C11 121.2(19) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C8 119.4(19) . . ?
C12 C13 C14 135.1(19) . . ?
C8 C13 C14 105.3(17) . . ?
C19 C14 C15 118.2(19) . . ?
C19 C14 C13 109.2(17) . . ?
C15 C14 C13 132.6(19) . . ?
C16 C15 C14 118(2) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 122(2) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 121(2) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 116(2) . . ?
C19 C18 H18 121.9 . . ?
C17 C18 H18 121.9 . . ?
C14 C19 C18 124.6(19) . . ?
C14 C19 N7 107.7(17) . . ?
C18 C19 N7 127(2) . . ?
C22 C21 C26 114(2) . . ?
C22 C21 P20 119.9(18) . . ?
C26 C21 P20 126.5(16) . . ?
C21 C22 C23 123(3) . . ?
C21 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
C24 C23 C22 120(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 121(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 123(2) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C32 C27 C28 116(2) . . ?
C32 C27 P20 122(2) . . ?
C28 C27 P20 121.9(19) . . ?
C29 C28 C27 120(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 123(2) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 117(2) . . ?
C31 C30 H30 121.5 . . ?
C29 C30 H30 121.5 . . ?
C30 C31 C32 121(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 124(3) . . ?
C31 C32 H32 118.1 . . ?
C27 C32 H32 118.1 . . ?
C35 C34 C39 122.4(18) . . ?
C35 C34 N33 129.1(18) . . ?
C39 C34 N33 108.5(17) . . ?
C34 C35 C36 116.6(17) . . ?
C34 C35 H35 121.7 . . ?
C36 C35 H35 121.7 . . ?
C35 C36 C37 123.6(17) . . ?
C35 C36 H36 118.2 . . ?
C37 C36 H36 118.2 . . ?
C38 C37 C36 117.6(16) . . ?
C38 C37 P46 121.4(15) . . ?
C36 C37 P46 121.0(14) . . ?
C37 C38 C39 120.6(17) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 119.0(17) . . ?
C34 C39 C40 106.8(18) . . ?
C38 C39 C40 134(2) . . ?
C45 C40 C41 120(2) . . ?
C45 C40 C39 110(2) . . ?
C41 C40 C39 130(2) . . ?
C40 C41 C42 118(2) . . ?
C40 C41 H41 121.1 . . ?
C42 C41 H41 121.1 . . ?
C43 C42 C41 119(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C44 C43 C42 126(2) . . ?
C44 C43 H43 117.2 . . ?
C42 C43 H43 117.2 . . ?
C43 C44 C45 113(2) . . ?
C43 C44 H44 123.6 . . ?
C45 C44 H44 123.6 . . ?
C40 C45 C44 125(2) . . ?
C40 C45 N33 107.1(18) . . ?
C44 C45 N33 128(2) . . ?
C48 C47 C52 118.5(17) . . ?
C48 C47 P46 121.4(16) . . ?
C52 C47 P46 120.0(16) . . ?
C47 C48 C49 120(2) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 121(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 121(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 121(2) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 118(2) . . ?
C51 C52 H52 120.8 . . ?
C47 C52 H52 120.8 . . ?
C54 C53 C58 116.6(16) . . ?
C54 C53 P46 125.5(15) . . ?
C58 C53 P46 117.8(15) . . ?
C55 C54 C53 123.1(19) . . ?
C55 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C56 C55 C54 118.0(19) . . ?
C56 C55 H55 121.0 . . ?
C54 C55 H55 121.0 . . ?
C55 C56 C57 122(2) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C58 C57 C56 120(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C53 120.3(19) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
N59 C59 C4 177(3) . . ?
N60 C60 C5 177(3) . . ?
C66 C61 C62 119.1(18) . . ?
C66 C61 N67 118.3(17) . . ?
C62 C61 N67 122.4(17) . . ?
C63 C62 C61 120.4(17) . . ?
C63 C62 N93 115.9(17) . . ?
C61 C62 N93 123.4(17) . . ?
C64 C63 C62 119.4(17) . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C63 C64 C65 119.9(19) . . ?
C63 C64 C119 120.1(19) . . ?
C65 C64 C119 120.0(19) . . ?
C66 C65 C64 120.4(19) . . ?
C66 C65 C120 121(2) . . ?
C64 C65 C120 119.0(19) . . ?
C61 C66 C65 120.5(19) . . ?
C61 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C73 C68 C69 127(2) . . ?
C73 C68 N67 107.9(19) . . ?
C69 C68 N67 125.5(19) . . ?
C68 C69 C70 114.3(18) . . ?
C68 C69 H69 122.9 . . ?
C70 C69 H69 122.9 . . ?
C71 C70 C69 122.8(18) . . ?
C71 C70 H70 118.6 . . ?
C69 C70 H70 118.6 . . ?
C70 C71 C72 117.8(17) . . ?
C70 C71 P80 123.0(14) . . ?
C72 C71 P80 118.7(15) . . ?
C73 C72 C71 120.8(18) . . ?
C73 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C68 C73 C72 117.5(19) . . ?
C68 C73 C74 110.5(19) . . ?
C72 C73 C74 132.0(18) . . ?
C75 C74 C79 119.1(19) . . ?
C75 C74 C73 136(2) . . ?
C79 C74 C73 104.6(17) . . ?
C74 C75 C76 121(2) . . ?
C74 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C75 119(2) . . ?
C77 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
C78 C77 C76 122(2) . . ?
C78 C77 H77 119.0 . . ?
C76 C77 H77 119.0 . . ?
C77 C78 C79 120(2) . . ?
C77 C78 H78 120.2 . . ?
C79 C78 H78 120.2 . . ?
C78 C79 N67 132(2) . . ?
C78 C79 C74 119.8(18) . . ?
N67 C79 C74 108.2(18) . . ?
C86 C81 C82 120.8(17) . . ?
C86 C81 P80 120.9(16) . . ?
C82 C81 P80 118.3(14) . . ?
C83 C82 C81 117.5(19) . . ?
C83 C82 H82 121.2 . . ?
C81 C82 H82 121.2 . . ?
C84 C83 C82 122(2) . . ?
C84 C83 H83 119.1 . . ?
C82 C83 H83 119.1 . . ?
C83 C84 C85 121(2) . . ?
C83 C84 H84 119.6 . . ?
C85 C84 H84 119.6 . . ?
C84 C85 C86 119.3(19) . . ?
C84 C85 H85 120.4 . . ?
C86 C85 H85 120.4 . . ?
C81 C86 C85 119.7(19) . . ?
C81 C86 H86 120.2 . . ?
C85 C86 H86 120.2 . . ?
C88 C87 C92 117.8(18) . . ?
C88 C87 P80 123.7(15) . . ?
C92 C87 P80 118.3(16) . . ?
C89 C88 C87 123(2) . . ?
C89 C88 H88 118.6 . . ?
C87 C88 H88 118.6 . . ?
C88 C89 C90 117(2) . . ?
C88 C89 H89 121.6 . . ?
C90 C89 H89 121.6 . . ?
C91 C90 C89 122(2) . . ?
C91 C90 H90 119.0 . . ?
C89 C90 H90 119.0 . . ?
C90 C91 C92 123(2) . . ?
C90 C91 H91 118.7 . . ?
C92 C91 H91 118.7 . . ?
C91 C92 C87 118(2) . . ?
C91 C92 H92 121.2 . . ?
C87 C92 H92 121.2 . . ?
N93 C94 C95 132.2(18) . . ?
N93 C94 C99 106.8(17) . . ?
C95 C94 C99 120.9(18) . . ?
C96 C95 C94 118.8(17) . . ?
C96 C95 H95 120.6 . . ?
C94 C95 H95 120.6 . . ?
C95 C96 C97 122.1(18) . . ?
C95 C96 H96 118.9 . . ?
C97 C96 H96 118.9 . . ?
C98 C97 C96 117.9(17) . . ?
C98 C97 P106 121.1(15) . . ?
C96 C97 P106 120.8(15) . . ?
C99 C98 C97 121.0(18) . . ?
C99 C98 H98 119.5 . . ?
C97 C98 H98 119.5 . . ?
C98 C99 C94 118.9(18) . . ?
C98 C99 C100 133.5(19) . . ?
C94 C99 C100 107.6(18) . . ?
C105 C100 C101 119.7(19) . . ?
C105 C100 C99 107.7(18) . . ?
C101 C100 C99 133(2) . . ?
C102 C101 C100 119(2) . . ?
C102 C101 H101 120.7 . . ?
C100 C101 H101 120.7 . . ?
C101 C102 C103 119.1(19) . . ?
C101 C102 H102 120.4 . . ?
C103 C102 H102 120.4 . . ?
C104 C103 C102 121.8(19) . . ?
C104 C103 H103 119.1 . . ?
C102 C103 H103 119.1 . . ?
C105 C104 C103 116.9(19) . . ?
C105 C104 H104 121.5 . . ?
C103 C104 H104 121.5 . . ?
C104 C105 C100 123.7(19) . . ?
C104 C105 N93 128(2) . . ?
C100 C105 N93 108.5(17) . . ?
C108 C107 C112 115.6(19) . . ?
C108 C107 P106 119.5(19) . . ?
C112 C107 P106 124.8(17) . . ?
C109 C108 C107 123(2) . . ?
C109 C108 H108 118.4 . . ?
C107 C108 H108 118.4 . . ?
C110 C109 C108 119(3) . . ?
C110 C109 H109 120.3 . . ?
C108 C109 H109 120.3 . . ?
C109 C110 C111 121(3) . . ?
C109 C110 H110 119.5 . . ?
C111 C110 H110 119.5 . . ?
C112 C111 C110 118(2) . . ?
C112 C111 H111 121.1 . . ?
C110 C111 H111 121.1 . . ?
C111 C112 C107 123(2) . . ?
C111 C112 H112 118.7 . . ?
C107 C112 H112 118.7 . . ?
C114 C113 C118 116.3(16) . . ?
C114 C113 P106 125.2(15) . . ?
C118 C113 P106 118.4(15) . . ?
C113 C114 C115 122.6(18) . . ?
C113 C114 H114 118.7 . . ?
C115 C114 H114 118.7 . . ?
C116 C115 C114 118(2) . . ?
C116 C115 H115 120.8 . . ?
C114 C115 H115 120.8 . . ?
C115 C116 C117 122(2) . . ?
C115 C116 H116 119.1 . . ?
C117 C116 H116 119.1 . . ?
C116 C117 C118 119(2) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
C117 C118 C113 121(2) . . ?
C117 C118 H118 119.3 . . ?
C113 C118 H118 119.3 . . ?
N119 C119 C64 178(2) . . ?
N120 C120 C65 177(2) . . ?
Cl2 C121 Cl1 113.1(14) . . ?
Cl2 C121 Cl3 111.2(13) . . ?
Cl1 C121 Cl3 111.7(12) . . ?
Cl2 C121 H121 106.8 . . ?
Cl1 C121 H121 106.8 . . ?
Cl3 C121 H121 106.8 . . ?
Cl4 C122 Cl5 115(2) . . ?
Cl4 C122 Cl6 115.3(14) . . ?
Cl5 C122 Cl6 113.9(13) . . ?
Cl4 C122 H122 103.6 . . ?
Cl5 C122 H122 103.6 . . ?
Cl6 C122 H122 103.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N7 C1 C6 -133.2(19) . . . . ?
C19 N7 C1 C6 54(2) . . . . ?
C8 N7 C1 C2 48(3) . . . . ?
C19 N7 C1 C2 -124.6(19) . . . . ?
C34 N33 C2 C3 -135.8(18) . . . . ?
C45 N33 C2 C3 58(2) . . . . ?
C34 N33 C2 C1 46(3) . . . . ?
C45 N33 C2 C1 -120(2) . . . . ?
C6 C1 C2 C3 4(3) . . . . ?
N7 C1 C2 C3 -177.1(17) . . . . ?
C6 C1 C2 N33 -177.2(17) . . . . ?
N7 C1 C2 N33 1(3) . . . . ?
N33 C2 C3 C4 177.7(17) . . . . ?
C1 C2 C3 C4 -4(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C2 C3 C4 C59 -179.3(19) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C59 C4 C5 C6 -179.0(18) . . . . ?
C3 C4 C5 C60 -176.9(19) . . . . ?
C59 C4 C5 C60 4(3) . . . . ?
C2 C1 C6 C5 -3(3) . . . . ?
N7 C1 C6 C5 178.7(17) . . . . ?
C4 C5 C6 C1 0(3) . . . . ?
C60 C5 C6 C1 177.7(18) . . . . ?
C1 N7 C8 C9 10(3) . . . . ?
C19 N7 C8 C9 -176.3(18) . . . . ?
C1 N7 C8 C13 -174.6(17) . . . . ?
C19 N7 C8 C13 -1.0(19) . . . . ?
N7 C8 C9 C10 -177.4(17) . . . . ?
C13 C8 C9 C10 8(3) . . . . ?
C8 C9 C10 C11 -8(3) . . . . ?
C9 C10 C11 C12 4(3) . . . . ?
C9 C10 C11 P20 179.7(15) . . . . ?
C27 P20 C11 C12 121.1(16) . . . . ?
C21 P20 C11 C12 -126.5(15) . . . . ?
S20 P20 C11 C12 -2.7(16) . . . . ?
C27 P20 C11 C10 -54.0(17) . . . . ?
C21 P20 C11 C10 58.5(16) . . . . ?
S20 P20 C11 C10 -177.8(12) . . . . ?
C10 C11 C12 C13 -2(3) . . . . ?
P20 C11 C12 C13 -176.8(13) . . . . ?
C11 C12 C13 C8 2(3) . . . . ?
C11 C12 C13 C14 176.7(19) . . . . ?
N7 C8 C13 C12 179.1(15) . . . . ?
C9 C8 C13 C12 -5(3) . . . . ?
N7 C8 C13 C14 3(2) . . . . ?
C9 C8 C13 C14 178.8(17) . . . . ?
C12 C13 C14 C19 -179(2) . . . . ?
C8 C13 C14 C19 -4(2) . . . . ?
C12 C13 C14 C15 0(4) . . . . ?
C8 C13 C14 C15 175(2) . . . . ?
C19 C14 C15 C16 -1(3) . . . . ?
C13 C14 C15 C16 -179.8(19) . . . . ?
C14 C15 C16 C17 2(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C15 C14 C19 C18 -2(3) . . . . ?
C13 C14 C19 C18 177.5(17) . . . . ?
C15 C14 C19 N7 -175.9(15) . . . . ?
C13 C14 C19 N7 3(2) . . . . ?
C17 C18 C19 C14 3(3) . . . . ?
C17 C18 C19 N7 176.1(17) . . . . ?
C8 N7 C19 C14 -1.5(19) . . . . ?
C1 N7 C19 C14 172.4(17) . . . . ?
C8 N7 C19 C18 -175.4(17) . . . . ?
C1 N7 C19 C18 -1(3) . . . . ?
C11 P20 C21 C22 168(2) . . . . ?
C27 P20 C21 C22 -81(2) . . . . ?
S20 P20 C21 C22 44(2) . . . . ?
C11 P20 C21 C26 -14(2) . . . . ?
C27 P20 C21 C26 96(2) . . . . ?
S20 P20 C21 C26 -138.5(18) . . . . ?
C26 C21 C22 C23 -1(5) . . . . ?
P20 C21 C22 C23 177(3) . . . . ?
C21 C22 C23 C24 2(6) . . . . ?
C22 C23 C24 C25 -2(5) . . . . ?
C23 C24 C25 C26 2(4) . . . . ?
C22 C21 C26 C25 1(4) . . . . ?
P20 C21 C26 C25 -177.3(19) . . . . ?
C24 C25 C26 C21 -1(4) . . . . ?
C11 P20 C27 C32 -82(2) . . . . ?
C21 P20 C27 C32 163.4(19) . . . . ?
S20 P20 C27 C32 40(2) . . . . ?
C11 P20 C27 C28 95(2) . . . . ?
C21 P20 C27 C28 -19(2) . . . . ?
S20 P20 C27 C28 -142.2(17) . . . . ?
C32 C27 C28 C29 3(4) . . . . ?
P20 C27 C28 C29 -174.5(19) . . . . ?
C27 C28 C29 C30 -3(4) . . . . ?
C28 C29 C30 C31 1(4) . . . . ?
C29 C30 C31 C32 0(4) . . . . ?
C30 C31 C32 C27 1(4) . . . . ?
C28 C27 C32 C31 -3(4) . . . . ?
P20 C27 C32 C31 175.1(19) . . . . ?
C2 N33 C34 C35 13(3) . . . . ?
C45 N33 C34 C35 -179.6(18) . . . . ?
C2 N33 C34 C39 -166.8(17) . . . . ?
C45 N33 C34 C39 1.1(19) . . . . ?
C39 C34 C35 C36 -1(3) . . . . ?
N33 C34 C35 C36 179.9(16) . . . . ?
C34 C35 C36 C37 4(3) . . . . ?
C35 C36 C37 C38 -7(3) . . . . ?
C35 C36 C37 P46 173.4(14) . . . . ?
C53 P46 C37 C38 -124.5(15) . . . . ?
C47 P46 C37 C38 124.4(16) . . . . ?
S46 P46 C37 C38 1.3(17) . . . . ?
C53 P46 C37 C36 55.3(16) . . . . ?
C47 P46 C37 C36 -55.9(16) . . . . ?
S46 P46 C37 C36 -179.0(12) . . . . ?
C36 C37 C38 C39 6(3) . . . . ?
P46 C37 C38 C39 -174.6(13) . . . . ?
C35 C34 C39 C38 0(3) . . . . ?
N33 C34 C39 C38 179.4(15) . . . . ?
C35 C34 C39 C40 -178.4(17) . . . . ?
N33 C34 C39 C40 1.0(19) . . . . ?
C37 C38 C39 C34 -3(3) . . . . ?
C37 C38 C39 C40 175.3(19) . . . . ?
C34 C39 C40 C45 -3(2) . . . . ?
C38 C39 C40 C45 179(2) . . . . ?
C34 C39 C40 C41 175.5(19) . . . . ?
C38 C39 C40 C41 -3(4) . . . . ?
C45 C40 C41 C42 -1(3) . . . . ?
C39 C40 C41 C42 -179.2(19) . . . . ?
C40 C41 C42 C43 2(3) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C41 C40 C45 C44 -1(3) . . . . ?
C39 C40 C45 C44 177.8(17) . . . . ?
C41 C40 C45 N33 -175.0(16) . . . . ?
C39 C40 C45 N33 3(2) . . . . ?
C43 C44 C45 C40 2(3) . . . . ?
C43 C44 C45 N33 174.9(18) . . . . ?
C2 N33 C45 C40 165.0(18) . . . . ?
C34 N33 C45 C40 -2.8(19) . . . . ?
C2 N33 C45 C44 -9(3) . . . . ?
C34 N33 C45 C44 -176.9(18) . . . . ?
C53 P46 C47 C48 152.2(15) . . . . ?
C37 P46 C47 C48 -93.3(16) . . . . ?
S46 P46 C47 C48 30.1(17) . . . . ?
C53 P46 C47 C52 -31.8(17) . . . . ?
C37 P46 C47 C52 82.7(16) . . . . ?
S46 P46 C47 C52 -153.9(13) . . . . ?
C52 C47 C48 C49 1(3) . . . . ?
P46 C47 C48 C49 177.1(15) . . . . ?
C47 C48 C49 C50 -2(3) . . . . ?
C48 C49 C50 C51 4(3) . . . . ?
C49 C50 C51 C52 -5(3) . . . . ?
C50 C51 C52 C47 4(3) . . . . ?
C48 C47 C52 C51 -2(3) . . . . ?
P46 C47 C52 C51 -178.2(15) . . . . ?
C47 P46 C53 C54 119.2(16) . . . . ?
C37 P46 C53 C54 9.6(19) . . . . ?
S46 P46 C53 C54 -117.5(15) . . . . ?
C47 P46 C53 C58 -61.5(16) . . . . ?
C37 P46 C53 C58 -171.1(15) . . . . ?
S46 P46 C53 C58 61.8(16) . . . . ?
C58 C53 C54 C55 -1(3) . . . . ?
P46 C53 C54 C55 178.3(15) . . . . ?
C53 C54 C55 C56 0(3) . . . . ?
C54 C55 C56 C57 1(3) . . . . ?
C55 C56 C57 C58 0(3) . . . . ?
C56 C57 C58 C53 -1(3) . . . . ?
C54 C53 C58 C57 1(3) . . . . ?
P46 C53 C58 C57 -177.8(15) . . . . ?
C79 N67 C61 C66 59(2) . . . . ?
C68 N67 C61 C66 -128.0(19) . . . . ?
C79 N67 C61 C62 -118(2) . . . . ?
C68 N67 C61 C62 55(3) . . . . ?
C66 C61 C62 C63 3(3) . . . . ?
N67 C61 C62 C63 179.5(17) . . . . ?
C66 C61 C62 N93 175.8(17) . . . . ?
N67 C61 C62 N93 -7(3) . . . . ?
C94 N93 C62 C63 -139.1(17) . . . . ?
C105 N93 C62 C63 52(2) . . . . ?
C94 N93 C62 C61 47(2) . . . . ?
C105 N93 C62 C61 -121(2) . . . . ?
C61 C62 C63 C64 -1(3) . . . . ?
N93 C62 C63 C64 -175.0(16) . . . . ?
C62 C63 C64 C65 2(3) . . . . ?
C62 C63 C64 C119 179.8(18) . . . . ?
C63 C64 C65 C66 -5(3) . . . . ?
C119 C64 C65 C66 177.7(19) . . . . ?
C63 C64 C65 C120 175.1(18) . . . . ?
C119 C64 C65 C120 -2(3) . . . . ?
C62 C61 C66 C65 -5(3) . . . . ?
N67 C61 C66 C65 178.0(17) . . . . ?
C64 C65 C66 C61 6(3) . . . . ?
C120 C65 C66 C61 -173.8(18) . . . . ?
C79 N67 C68 C73 1.0(19) . . . . ?
C61 N67 C68 C73 -172.5(16) . . . . ?
C79 N67 C68 C69 -177.5(17) . . . . ?
C61 N67 C68 C69 9(3) . . . . ?
C73 C68 C69 C70 1(3) . . . . ?
N67 C68 C69 C70 179.5(16) . . . . ?
C68 C69 C70 C71 -1(3) . . . . ?
C69 C70 C71 C72 -2(3) . . . . ?
C69 C70 C71 P80 -175.2(14) . . . . ?
C87 P80 C71 C70 -88.3(17) . . . . ?
C81 P80 C71 C70 19.8(17) . . . . ?
S80 P80 C71 C70 144.4(14) . . . . ?
C87 P80 C71 C72 98.9(15) . . . . ?
C81 P80 C71 C72 -153.1(14) . . . . ?
S80 P80 C71 C72 -28.5(16) . . . . ?
C70 C71 C72 C73 5(2) . . . . ?
P80 C71 C72 C73 177.8(13) . . . . ?
C69 C68 C73 C72 1(3) . . . . ?
N67 C68 C73 C72 -177.6(14) . . . . ?
C69 C68 C73 C74 177.9(17) . . . . ?
N67 C68 C73 C74 0(2) . . . . ?
C71 C72 C73 C68 -4(2) . . . . ?
C71 C72 C73 C74 179.8(18) . . . . ?
C68 C73 C74 C75 176(2) . . . . ?
C72 C73 C74 C75 -7(4) . . . . ?
C68 C73 C74 C79 0(2) . . . . ?
C72 C73 C74 C79 176.4(18) . . . . ?
C79 C74 C75 C76 1(3) . . . . ?
C73 C74 C75 C76 -175(2) . . . . ?
C74 C75 C76 C77 -1(3) . . . . ?
C75 C76 C77 C78 1(3) . . . . ?
C76 C77 C78 C79 0(3) . . . . ?
C77 C78 C79 N67 174.9(18) . . . . ?
C77 C78 C79 C74 -1(3) . . . . ?
C68 N67 C79 C78 -177.1(18) . . . . ?
C61 N67 C79 C78 -3(3) . . . . ?
C68 N67 C79 C74 -1.1(19) . . . . ?
C61 N67 C79 C74 172.7(15) . . . . ?
C75 C74 C79 C78 0(3) . . . . ?
C73 C74 C79 C78 177.4(16) . . . . ?
C75 C74 C79 N67 -176.4(15) . . . . ?
C73 C74 C79 N67 0.7(19) . . . . ?
C71 P80 C81 C86 -94.7(17) . . . . ?
C87 P80 C81 C86 16.8(17) . . . . ?
S80 P80 C81 C86 141.8(14) . . . . ?
C71 P80 C81 C82 84.0(15) . . . . ?
C87 P80 C81 C82 -164.5(14) . . . . ?
S80 P80 C81 C82 -39.6(15) . . . . ?
C86 C81 C82 C83 5(3) . . . . ?
P80 C81 C82 C83 -173.5(14) . . . . ?
C81 C82 C83 C84 -2(3) . . . . ?
C82 C83 C84 C85 0(3) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C82 C81 C86 C85 -5(3) . . . . ?
P80 C81 C86 C85 173.5(15) . . . . ?
C84 C85 C86 C81 2(3) . . . . ?
C71 P80 C87 C88 25.4(19) . . . . ?
C81 P80 C87 C88 -84.4(17) . . . . ?
S80 P80 C87 C88 151.3(14) . . . . ?
C71 P80 C87 C92 -159.7(14) . . . . ?
C81 P80 C87 C92 90.5(15) . . . . ?
S80 P80 C87 C92 -33.8(16) . . . . ?
C92 C87 C88 C89 -4(3) . . . . ?
P80 C87 C88 C89 171.0(16) . . . . ?
C87 C88 C89 C90 3(3) . . . . ?
C88 C89 C90 C91 -3(3) . . . . ?
C89 C90 C91 C92 4(4) . . . . ?
C90 C91 C92 C87 -5(3) . . . . ?
C88 C87 C92 C91 4(3) . . . . ?
P80 C87 C92 C91 -170.7(16) . . . . ?
C105 N93 C94 C95 -176.1(17) . . . . ?
C62 N93 C94 C95 14(3) . . . . ?
C105 N93 C94 C99 0.1(18) . . . . ?
C62 N93 C94 C99 -170.0(15) . . . . ?
N93 C94 C95 C96 -177.5(16) . . . . ?
C99 C94 C95 C96 7(2) . . . . ?
C94 C95 C96 C97 -6(2) . . . . ?
C95 C96 C97 C98 1(3) . . . . ?
C95 C96 C97 P106 177.1(13) . . . . ?
C113 P106 C97 C98 -124.8(15) . . . . ?
C107 P106 C97 C98 122.2(16) . . . . ?
S106 P106 C97 C98 -0.7(16) . . . . ?
C113 P106 C97 C96 59.7(15) . . . . ?
C107 P106 C97 C96 -53.3(16) . . . . ?
S106 P106 C97 C96 -176.2(12) . . . . ?
C96 C97 C98 C99 2(3) . . . . ?
P106 C97 C98 C99 -173.5(13) . . . . ?
C97 C98 C99 C94 -1(3) . . . . ?
C97 C98 C99 C100 178.3(17) . . . . ?
N93 C94 C99 C98 -180.0(15) . . . . ?
C95 C94 C99 C98 -3(2) . . . . ?
N93 C94 C99 C100 0.4(18) . . . . ?
C95 C94 C99 C100 177.1(15) . . . . ?
C98 C99 C100 C105 179.7(19) . . . . ?
C94 C99 C100 C105 -0.7(19) . . . . ?
C98 C99 C100 C101 -2(3) . . . . ?
C94 C99 C100 C101 177.7(19) . . . . ?
C105 C100 C101 C102 -2(3) . . . . ?
C99 C100 C101 C102 179.3(18) . . . . ?
C100 C101 C102 C103 3(3) . . . . ?
C101 C102 C103 C104 -1(3) . . . . ?
C102 C103 C104 C105 -1(3) . . . . ?
C103 C104 C105 C100 2(3) . . . . ?
C103 C104 C105 N93 179.2(17) . . . . ?
C101 C100 C105 C104 0(3) . . . . ?
C99 C100 C105 C104 178.5(17) . . . . ?
C101 C100 C105 N93 -177.9(16) . . . . ?
C99 C100 C105 N93 1(2) . . . . ?
C94 N93 C105 C104 -178.2(17) . . . . ?
C62 N93 C105 C104 -8(3) . . . . ?
C94 N93 C105 C100 -0.5(19) . . . . ?
C62 N93 C105 C100 169.6(15) . . . . ?
C113 P106 C107 C108 161.3(15) . . . . ?
C97 P106 C107 C108 -86.2(17) . . . . ?
S106 P106 C107 C108 36.7(17) . . . . ?
C113 P106 C107 C112 -20(2) . . . . ?
C97 P106 C107 C112 92.0(19) . . . . ?
S106 P106 C107 C112 -145.1(16) . . . . ?
C112 C107 C108 C109 -3(3) . . . . ?
P106 C107 C108 C109 175.1(17) . . . . ?
C107 C108 C109 C110 3(4) . . . . ?
C108 C109 C110 C111 -4(4) . . . . ?
C109 C110 C111 C112 5(4) . . . . ?
C110 C111 C112 C107 -5(4) . . . . ?
C108 C107 C112 C111 4(3) . . . . ?
P106 C107 C112 C111 -173.9(18) . . . . ?
C107 P106 C113 C114 116.6(17) . . . . ?
C97 P106 C113 C114 6.2(19) . . . . ?
S106 P106 C113 C114 -118.3(16) . . . . ?
C107 P106 C113 C118 -64.0(16) . . . . ?
C97 P106 C113 C118 -174.4(15) . . . . ?
S106 P106 C113 C118 61.1(16) . . . . ?
C118 C113 C114 C115 -2(3) . . . . ?
P106 C113 C114 C115 177.3(15) . . . . ?
C113 C114 C115 C116 0(3) . . . . ?
C114 C115 C116 C117 1(3) . . . . ?
C115 C116 C117 C118 -1(3) . . . . ?
C116 C117 C118 C113 -1(3) . . . . ?
C114 C113 C118 C117 2(3) . . . . ?
P106 C113 C118 C117 -177.1(16) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/methanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DiPPOCzPN
_database_code_depnum_ccdc_archive 'CCDC 2107141'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2021-06-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H54 N4 O4 P4, H2 O'
_chemical_formula_sum            'C80 H56 N4 O5 P4'
_chemical_formula_weight         1277.16
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8110(2)
_cell_length_b                   44.7094(9)
_cell_length_c                   14.3862(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.738(2)
_cell_angle_gamma                90
_cell_volume                     7346.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17428
_cell_measurement_temperature    125
_cell_measurement_theta_max      74.4220
_cell_measurement_theta_min      3.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            87205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.500
_diffrn_reflns_theta_min         3.327
_diffrn_ambient_temperature      125
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00  55.00   0.50   20.00    --  -35.00  60.00 -45.00  360
  2  ω   -108.00 -48.00   0.50   20.00    --  -35.00  30.00  90.00  120
  3  ω   -173.50 -10.00   0.50   20.00    -- -100.00  60.00 -90.00  327
  4  ω   -187.00 -40.00   0.50   20.00    -- -100.00  30.00  45.00  294
  5  ω   -165.00 -10.00   0.50   20.00    -- -100.00  60.00-180.00  310
  6  ω   -190.00-127.50   0.50   20.00    -- -100.00  60.00 135.00  125
  7  ω   -165.00 -19.00   0.50   20.00    -- -100.00  60.00   0.00  292
  8  ω   -152.50 -44.50   0.50   20.00    -- -100.00  30.00 135.00  216
  9  ω   -174.00-114.00   0.50   20.00    -- -100.00  60.00  90.00  120
 10  ω    -70.00 -10.00   0.50   20.00    -- -100.00  30.00   0.00  120
 11  ω   -190.00 -10.00   0.50   20.00    -- -100.00  30.00 -90.00  360
 12  ω   -174.00 -10.00   0.50   20.00    -- -100.00  60.00  45.00  328
 13  ω   -190.00-120.00   0.50   20.00    -- -100.00  60.00-135.00  140
;
_diffrn_measurement_device       'AFC11: Eulerian 3 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0625421000
_diffrn_orient_matrix_UB_12      0.0248243000
_diffrn_orient_matrix_UB_13      -0.0681592000
_diffrn_orient_matrix_UB_21      0.1069902000
_diffrn_orient_matrix_UB_22      0.0027624000
_diffrn_orient_matrix_UB_23      -0.0422481000
_diffrn_orient_matrix_UB_31      -0.0531948000
_diffrn_orient_matrix_UB_32      -0.0237323000
_diffrn_orient_matrix_UB_33      -0.0764003000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9744
_reflns_number_total             14862

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         14862
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.033
_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)+(0.0658P)²+1.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1340
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O91-H91B = O91-H91A
 0.98 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C10(H10), C12(H12), C15(H15), C16(H16), C18(H18),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C51(H51),
  C54(H54), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63), C64(H64),
 C65(H65), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75),
  C76(H76), C77(H77), C78(H78), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84)
;
_atom_sites_solution_hydrogens   mixed
_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
P20 P 0.67496(5) 0.46194(2) 0.82395(4) 0.03396(15) Uani 1 1 d . . . . .
P33 P 0.79034(6) 0.61604(2) 0.48929(4) 0.03519(15) Uani 1 1 d . . . . .
P59 P 0.64191(6) 0.60798(2) 0.89944(4) 0.03447(15) Uani 1 1 d . . . . .
P72 P 0.33194(7) 0.71296(2) 0.38595(5) 0.04781(19) Uani 1 1 d . . . . .
O20 O 0.62554(15) 0.43126(4) 0.81238(11) 0.0404(4) Uani 1 1 d . . . . .
O33 O 0.89882(15) 0.60013(4) 0.54073(11) 0.0401(4) Uani 1 1 d . . . . .
O59 O 0.61079(15) 0.59208(4) 0.98086(10) 0.0396(4) Uani 1 1 d . . . . .
O72 O 0.36843(18) 0.73500(4) 0.46445(12) 0.0542(5) Uani 1 1 d . . . . .
O91 O 0.5651(3) 0.38709(6) 0.9303(2) 0.0818(7) Uani 1 1 d D . . . .
H91A H 0.586(3) 0.4033(6) 0.891(2) 0.074(10) Uiso 1 1 d D . . . .
H91B H 0.501(3) 0.3955(10) 0.956(3) 0.128(18) Uiso 1 1 d D . . . .
N7 N 0.38874(17) 0.53924(4) 0.51569(12) 0.0326(4) Uani 1 1 d . . . . .
N46 N 0.26575(17) 0.59332(4) 0.54081(12) 0.0336(4) Uani 1 1 d . . . . .
N85 N -0.2023(2) 0.54637(5) 0.35599(15) 0.0452(5) Uani 1 1 d . . . . .
N86 N -0.0435(2) 0.47113(5) 0.34060(14) 0.0474(6) Uani 1 1 d . . . . .
C1 C 0.2654(2) 0.54117(5) 0.48533(14) 0.0335(5) Uani 1 1 d . . . . .
C2 C 0.2052(2) 0.56741(5) 0.49773(14) 0.0335(5) Uani 1 1 d . . . . .
C3 C 0.0843(2) 0.56871(5) 0.46645(15) 0.0356(5) Uani 1 1 d . . . . .
H3 H 0.044977 0.586205 0.474056 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0218(2) 0.54385(5) 0.42375(15) 0.0347(5) Uani 1 1 d . . . . .
C5 C 0.0803(2) 0.51726(5) 0.41474(14) 0.0343(5) Uani 1 1 d . . . . .
C6 C 0.2010(2) 0.51603(5) 0.44599(15) 0.0358(5) Uani 1 1 d . . . . .
H6 H 0.239640 0.498240 0.440709 0.043 Uiso 1 1 calc R U . . .
C8 C 0.4477(2) 0.51932(5) 0.58752(14) 0.0329(5) Uani 1 1 d . . . . .
C9 C 0.4008(2) 0.49572(5) 0.62738(15) 0.0359(5) Uani 1 1 d . . . . .
H9 H 0.321513 0.491094 0.607285 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4761(2) 0.47925(5) 0.69822(15) 0.0351(5) Uani 1 1 d . . . . .
H10 H 0.447307 0.462858 0.724817 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5946(2) 0.48669(5) 0.73078(15) 0.0340(5) Uani 1 1 d . . . . .
C12 C 0.6398(2) 0.51085(5) 0.69133(14) 0.0325(5) Uani 1 1 d . . . . .
H12 H 0.718266 0.516070 0.713932 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5661(2) 0.52733(5) 0.61702(14) 0.0314(5) Uani 1 1 d . . . . .
C14 C 0.5821(2) 0.55294(5) 0.55886(14) 0.0319(5) Uani 1 1 d . . . . .
C15 C 0.6774(2) 0.56966(5) 0.55083(14) 0.0327(5) Uani 1 1 d . . . . .
H15 H 0.751559 0.565144 0.589001 0.039 Uiso 1 1 calc R U . . .
C16 C 0.5506(2) 0.59912(5) 0.42549(15) 0.0358(6) Uani 1 1 d . . . . .
H16 H 0.540962 0.614857 0.381919 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6627(2) 0.59341(5) 0.48540(15) 0.0347(5) Uani 1 1 d . . . . .
C18 C 0.4554(2) 0.58227(5) 0.42932(15) 0.0350(5) Uani 1 1 d . . . . .
H18 H 0.382608 0.585812 0.387361 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4707(2) 0.55958(5) 0.49809(14) 0.0318(5) Uani 1 1 d . . . . .
C21 C 0.8263(2) 0.46165(6) 0.82151(15) 0.0365(6) Uani 1 1 d . . . . .
C22 C 0.8700(2) 0.43502(6) 0.79260(15) 0.0399(6) Uani 1 1 d . . . . .
H22 H 0.819838 0.418984 0.771511 0.048 Uiso 1 1 calc R U . . .
C23 C 0.9877(2) 0.43258(6) 0.79544(16) 0.0443(6) Uani 1 1 d . . . . .
H23 H 1.016813 0.414917 0.776419 0.053 Uiso 1 1 calc R U . . .
C24 C 1.0620(2) 0.45657(6) 0.82672(16) 0.0434(6) Uani 1 1 d . . . . .
H24 H 1.140986 0.454903 0.828520 0.052 Uiso 1 1 calc R U . . .
C25 C 1.0199(2) 0.48284(6) 0.85516(17) 0.0441(6) Uani 1 1 d . . . . .
H25 H 1.070538 0.498797 0.875960 0.053 Uiso 1 1 calc R U . . .
C26 C 0.9020(2) 0.48554(6) 0.85283(16) 0.0374(6) Uani 1 1 d . . . . .
H26 H 0.873746 0.503278 0.872163 0.045 Uiso 1 1 calc R U . . .
C27 C 0.6728(2) 0.47874(5) 0.93783(15) 0.0346(5) Uani 1 1 d . . . . .
C28 C 0.7032(2) 0.46025(6) 1.01849(16) 0.0409(6) Uani 1 1 d . . . . .
H28 H 0.722066 0.440285 1.012138 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7051(2) 0.47188(7) 1.10808(17) 0.0462(7) Uani 1 1 d . . . . .
H29 H 0.726278 0.459684 1.162104 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6758(2) 0.50132(7) 1.11803(17) 0.0450(6) Uani 1 1 d . . . . .
H30 H 0.676746 0.508838 1.178493 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6450(2) 0.51979(6) 1.03802(18) 0.0443(6) Uani 1 1 d . . . . .
H31 H 0.624918 0.539655 1.044569 0.053 Uiso 1 1 calc R U . . .
C32 C 0.6444(2) 0.50837(6) 0.94804(16) 0.0391(6) Uani 1 1 d . . . . .
H32 H 0.624717 0.520727 0.894330 0.047 Uiso 1 1 calc R U . . .
C34 C 0.7708(2) 0.64997(6) 0.55208(16) 0.0418(6) Uani 1 1 d . . . . .
C35 C 0.8467(3) 0.65490(7) 0.64182(17) 0.0524(7) Uani 1 1 d . . . . .
H35 H 0.907365 0.641543 0.666076 0.063 Uiso 1 1 calc R U . . .
C36 C 0.8320(3) 0.67958(7) 0.6948(2) 0.0690(10) Uani 1 1 d . . . . .
H36 H 0.882863 0.682699 0.755034 0.083 Uiso 1 1 calc R U . . .
C37 C 0.7434(3) 0.69964(8) 0.6600(2) 0.0688(9) Uani 1 1 d . . . . .
H37 H 0.733497 0.716063 0.696828 0.083 Uiso 1 1 calc R U . . .
C38 C 0.6689(3) 0.69531(7) 0.5699(2) 0.0637(9) Uani 1 1 d . . . . .
H38 H 0.609838 0.709063 0.545221 0.076 Uiso 1 1 calc R U . . .
C39 C 0.6825(3) 0.67046(7) 0.5167(2) 0.0538(7) Uani 1 1 d . . . . .
H39 H 0.631788 0.667475 0.456431 0.065 Uiso 1 1 calc R U . . .
C40 C 0.7932(2) 0.62753(6) 0.36930(15) 0.0370(6) Uani 1 1 d . . . . .
C41 C 0.7333(2) 0.61268(6) 0.28577(16) 0.0392(6) Uani 1 1 d . . . . .
H41 H 0.681933 0.597249 0.289714 0.047 Uiso 1 1 calc R U . . .
C42 C 0.7498(2) 0.62066(6) 0.19762(17) 0.0462(7) Uani 1 1 d . . . . .
H42 H 0.708391 0.610869 0.142356 0.055 Uiso 1 1 calc R U . . .
C43 C 0.8275(3) 0.64317(7) 0.19108(18) 0.0517(7) Uani 1 1 d . . . . .
H43 H 0.838931 0.648422 0.131579 0.062 Uiso 1 1 calc R U . . .
C44 C 0.8882(3) 0.65786(7) 0.27310(19) 0.0544(7) Uani 1 1 d . . . . .
H44 H 0.940479 0.673036 0.268891 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8711(2) 0.64997(6) 0.36159(18) 0.0475(7) Uani 1 1 d . . . . .
H45 H 0.912590 0.659868 0.416609 0.057 Uiso 1 1 calc R U . . .
C47 C 0.3505(2) 0.59416(5) 0.62841(14) 0.0329(5) Uani 1 1 d . . . . .
C48 C 0.3730(2) 0.57253(5) 0.70029(15) 0.0348(5) Uani 1 1 d . . . . .
H48 H 0.330178 0.554857 0.694009 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4614(2) 0.57846(5) 0.78120(15) 0.0361(5) Uani 1 1 d . . . . .
H49 H 0.478902 0.564453 0.830583 0.043 Uiso 1 1 calc R U . . .
C50 C 0.5257(2) 0.60516(5) 0.79074(15) 0.0342(5) Uani 1 1 d . . . . .
C51 C 0.4983(2) 0.62721(5) 0.72042(15) 0.0348(5) Uani 1 1 d . . . . .
H51 H 0.539171 0.645199 0.727925 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4075(2) 0.62174(5) 0.63785(15) 0.0336(5) Uani 1 1 d . . . . .
C53 C 0.3531(2) 0.63914(5) 0.55214(15) 0.0349(5) Uani 1 1 d . . . . .
C54 C 0.3713(2) 0.66722(5) 0.51922(16) 0.0401(6) Uani 1 1 d . . . . .
H54 H 0.427822 0.679751 0.556466 0.048 Uiso 1 1 calc R U . . .
C55 C 0.3040(2) 0.67681(6) 0.42916(16) 0.0435(6) Uani 1 1 d . . . . .
C56 C 0.2185(3) 0.65750(6) 0.37406(17) 0.0469(7) Uani 1 1 d . . . . .
H56 H 0.174234 0.663974 0.314438 0.056 Uiso 1 1 calc R U . . .
C57 C 0.1985(2) 0.62975(6) 0.40497(16) 0.0423(6) Uani 1 1 d . . . . .
H57 H 0.141617 0.617290 0.367826 0.051 Uiso 1 1 calc R U . . .
C58 C 0.2666(2) 0.62068(5) 0.49458(15) 0.0346(5) Uani 1 1 d . . . . .
C60 C 0.7711(2) 0.59232(5) 0.87430(15) 0.0371(6) Uani 1 1 d . . . . .
C61 C 0.8504(2) 0.57768(6) 0.94917(16) 0.0438(6) Uani 1 1 d . . . . .
H61 H 0.833805 0.575710 1.008677 0.053 Uiso 1 1 calc R U . . .
C62 C 0.9533(3) 0.56614(7) 0.93539(18) 0.0504(7) Uani 1 1 d . . . . .
H62 H 1.005749 0.556589 0.985855 0.060 Uiso 1 1 calc R U . . .
C63 C 0.9787(2) 0.56865(6) 0.84782(17) 0.0449(6) Uani 1 1 d . . . . .
H63 H 1.048467 0.560898 0.839266 0.054 Uiso 1 1 calc R U . . .
C64 C 0.9003(2) 0.58277(6) 0.77178(17) 0.0447(6) Uani 1 1 d . . . . .
H64 H 0.916812 0.584311 0.712098 0.054 Uiso 1 1 calc R U . . .
C65 C 0.7977(2) 0.59448(6) 0.78595(16) 0.0427(6) Uani 1 1 d . . . . .
H65 H 0.745397 0.603985 0.735261 0.051 Uiso 1 1 calc R U . . .
C66 C 0.6707(2) 0.64706(6) 0.92363(15) 0.0387(6) Uani 1 1 d . . . . .
C67 C 0.7757(3) 0.66053(6) 0.92145(17) 0.0471(7) Uani 1 1 d . . . . .
H67 H 0.832410 0.649677 0.901440 0.056 Uiso 1 1 calc R U . . .
C68 C 0.7963(3) 0.69007(7) 0.9490(2) 0.0569(8) Uani 1 1 d . . . . .
H68 H 0.866681 0.699066 0.947009 0.068 Uiso 1 1 calc R U . . .
C69 C 0.7136(3) 0.70612(7) 0.9790(2) 0.0636(9) Uani 1 1 d . . . . .
H69 H 0.728106 0.725938 0.997967 0.076 Uiso 1 1 calc R U . . .
C70 C 0.6084(3) 0.69293(7) 0.9813(3) 0.0679(9) Uani 1 1 d . . . . .
H70 H 0.552068 0.703932 1.001313 0.081 Uiso 1 1 calc R U . . .
C71 C 0.5869(3) 0.66339(7) 0.9538(2) 0.0549(7) Uani 1 1 d . . . . .
H71 H 0.516292 0.654506 0.955598 0.066 Uiso 1 1 calc R U . . .
C73 C 0.1976(3) 0.72304(6) 0.2984(2) 0.0585(9) Uani 1 1 d . . . . .
C74 C 0.1820(4) 0.72088(8) 0.2004(2) 0.0781(11) Uani 1 1 d . . . . .
H74 H 0.242035 0.713764 0.175264 0.094 Uiso 1 1 calc R U . . .
C75 C 0.0744(5) 0.72955(9) 0.1388(3) 0.0907(15) Uani 1 1 d . . . . .
H75 H 0.063623 0.728039 0.072609 0.109 Uiso 1 1 calc R U . . .
C76 C -0.0131(4) 0.73998(9) 0.1739(3) 0.0941(16) Uani 1 1 d . . . . .
H76 H -0.083426 0.745760 0.132091 0.113 Uiso 1 1 calc R U . . .
C77 C 0.0009(4) 0.74208(10) 0.2701(4) 0.1042(16) Uani 1 1 d . . . . .
H77 H -0.059728 0.749366 0.294208 0.125 Uiso 1 1 calc R U . . .
C78 C 0.1064(3) 0.73331(8) 0.3331(3) 0.0820(12) Uani 1 1 d . . . . .
H78 H 0.115000 0.734414 0.399119 0.098 Uiso 1 1 calc R U . . .
C79 C 0.4413(3) 0.70728(7) 0.3210(2) 0.0609(9) Uani 1 1 d . . . . .
C80 C 0.5259(4) 0.72900(11) 0.3279(3) 0.0865(12) Uani 1 1 d . . . . .
H80 H 0.523202 0.746247 0.363481 0.104 Uiso 1 1 calc R U . . .
C81 C 0.6166(5) 0.72515(15) 0.2812(4) 0.1130(16) Uani 1 1 d . . . . .
H81 H 0.674848 0.739517 0.286527 0.136 Uiso 1 1 calc R U . . .
C82 C 0.6168(6) 0.69971(18) 0.2278(4) 0.122(2) Uani 1 1 d . . . . .
H82 H 0.676153 0.697200 0.196637 0.146 Uiso 1 1 calc R U . . .
C83 C 0.5336(6) 0.67796(13) 0.2185(3) 0.1032(17) Uani 1 1 d . . . . .
H83 H 0.535450 0.661107 0.180971 0.124 Uiso 1 1 calc R U . . .
C84 C 0.4463(4) 0.68154(8) 0.2660(2) 0.0791(11) Uani 1 1 d . . . . .
H84 H 0.390067 0.666681 0.261552 0.095 Uiso 1 1 calc R U . . .
C85 C -0.1030(2) 0.54546(5) 0.38884(16) 0.0353(5) Uani 1 1 d . . . . .
C86 C 0.0130(2) 0.49112(6) 0.37271(15) 0.0369(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P20 O20 1.4834(18) . ?
P20 C11 1.809(2) . ?
P20 C21 1.797(3) . ?
P20 C27 1.808(2) . ?
P33 O33 1.4875(17) . ?
P33 C17 1.804(3) . ?
P33 C34 1.810(3) . ?
P33 C40 1.809(2) . ?
P59 O59 1.4939(17) . ?
P59 C50 1.803(2) . ?
P59 C60 1.797(3) . ?
P59 C66 1.797(3) . ?
P72 O72 1.4782(18) . ?
P72 C55 1.792(3) . ?
P72 C73 1.814(3) . ?
P72 C79 1.795(4) . ?
O91 H91A 0.987(18) . ?
O91 H91B 1.000(19) . ?
N7 C1 1.414(3) . ?
N7 C8 1.407(3) . ?
N7 C19 1.397(3) . ?
N46 C2 1.418(3) . ?
N46 C47 1.396(3) . ?
N46 C58 1.394(3) . ?
N85 C85 1.148(3) . ?
N86 C86 1.141(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.394(3) . ?
C2 C3 1.385(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C4 C5 1.397(3) . ?
C4 C85 1.434(4) . ?
C5 C6 1.383(3) . ?
C5 C86 1.456(3) . ?
C6 H6 0.9300 . ?
C8 C9 1.382(3) . ?
C8 C13 1.401(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(3) . ?
C11 C12 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(3) . ?
C13 C14 1.458(3) . ?
C14 C15 1.381(4) . ?
C14 C19 1.414(3) . ?
C15 H15 0.9300 . ?
C15 C17 1.400(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.408(3) . ?
C16 C18 1.365(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(3) . ?
C21 C22 1.402(4) . ?
C21 C26 1.392(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(3) . ?
C27 C32 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.388(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9300 . ?
C34 C35 1.389(3) . ?
C34 C39 1.384(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.377(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.381(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(3) . ?
C40 C45 1.385(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.381(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.384(4) . ?
C45 H45 0.9300 . ?
C47 C48 1.391(3) . ?
C47 C52 1.395(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.402(3) . ?
C50 C51 1.391(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.404(3) . ?
C52 C53 1.461(3) . ?
C53 C54 1.378(3) . ?
C53 C58 1.407(3) . ?
C54 H54 0.9300 . ?
C54 C55 1.404(3) . ?
C55 C56 1.409(4) . ?
C56 H56 0.9300 . ?
C56 C57 1.359(4) . ?
C57 H57 0.9300 . ?
C57 C58 1.395(3) . ?
C60 C61 1.397(3) . ?
C60 C65 1.388(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.379(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.372(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.392(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.382(4) . ?
C65 H65 0.9300 . ?
C66 C67 1.387(4) . ?
C66 C71 1.385(4) . ?
C67 H67 0.9300 . ?
C67 C68 1.382(4) . ?
C68 H68 0.9300 . ?
C68 C69 1.368(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.383(5) . ?
C70 H70 0.9300 . ?
C70 C71 1.384(4) . ?
C71 H71 0.9300 . ?
C73 C74 1.377(4) . ?
C73 C78 1.378(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.406(6) . ?
C75 H75 0.9300 . ?
C75 C76 1.344(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.354(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.398(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.379(6) . ?
C79 C84 1.406(5) . ?
C80 H80 0.9300 . ?
C80 C81 1.413(7) . ?
C81 H81 0.9300 . ?
C81 C82 1.373(8) . ?
C82 H82 0.9300 . ?
C82 C83 1.365(8) . ?
C83 H83 0.9300 . ?
C83 C84 1.384(6) . ?
C84 H84 0.9300 . ?

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
O20 P20 C11 111.41(10) . . ?
O20 P20 C21 110.86(11) . . ?
O20 P20 C27 112.94(11) . . ?
C21 P20 C11 109.07(11) . . ?
C21 P20 C27 105.33(11) . . ?
C27 P20 C11 106.95(11) . . ?
O33 P33 C17 110.75(11) . . ?
O33 P33 C34 110.82(11) . . ?
O33 P33 C40 112.82(11) . . ?
C17 P33 C34 105.89(12) . . ?
C17 P33 C40 110.34(11) . . ?
C40 P33 C34 105.89(12) . . ?
O59 P59 C50 111.21(11) . . ?
O59 P59 C60 111.30(11) . . ?
O59 P59 C66 112.52(10) . . ?
C60 P59 C50 107.22(11) . . ?
C66 P59 C50 107.49(11) . . ?
C66 P59 C60 106.81(12) . . ?
O72 P72 C55 112.32(11) . . ?
O72 P72 C73 113.49(13) . . ?
O72 P72 C79 112.55(15) . . ?
C55 P72 C73 105.03(13) . . ?
C55 P72 C79 105.88(14) . . ?
C79 P72 C73 106.96(15) . . ?
H91A O91 H91B 105(3) . . ?
C8 N7 C1 123.0(2) . . ?
C19 N7 C1 127.68(19) . . ?
C19 N7 C8 108.01(18) . . ?
C47 N46 C2 125.62(19) . . ?
C58 N46 C2 124.92(17) . . ?
C58 N46 C47 108.44(18) . . ?
C2 C1 N7 121.7(2) . . ?
C6 C1 N7 119.3(2) . . ?
C6 C1 C2 118.9(2) . . ?
C1 C2 N46 121.5(2) . . ?
C3 C2 N46 118.1(2) . . ?
C3 C2 C1 120.4(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 C85 119.9(2) . . ?
C5 C4 C85 119.9(2) . . ?
C4 C5 C86 119.4(2) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C86 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 H6 119.6 . . ?
C9 C8 N7 127.8(2) . . ?
C9 C8 C13 123.0(2) . . ?
C13 C8 N7 109.2(2) . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.5(2) . . ?
C10 C9 H9 121.2 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 P20 113.21(18) . . ?
C12 C11 P20 126.49(18) . . ?
C12 C11 C10 120.3(2) . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(2) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 C12 118.3(2) . . ?
C8 C13 C14 106.99(18) . . ?
C12 C13 C14 134.7(2) . . ?
C15 C14 C13 134.5(2) . . ?
C15 C14 C19 119.0(2) . . ?
C19 C14 C13 106.5(2) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C17 120.2(2) . . ?
C17 C15 H15 119.9 . . ?
C17 C16 H16 119.0 . . ?
C18 C16 H16 119.0 . . ?
C18 C16 C17 122.1(2) . . ?
C15 C17 P33 116.41(17) . . ?
C15 C17 C16 119.0(2) . . ?
C16 C17 P33 124.46(18) . . ?
C16 C18 H18 121.0 . . ?
C16 C18 C19 118.1(2) . . ?
C19 C18 H18 121.0 . . ?
N7 C19 C14 109.25(19) . . ?
C18 C19 N7 129.1(2) . . ?
C18 C19 C14 121.5(2) . . ?
C22 C21 P20 117.03(19) . . ?
C26 C21 P20 123.2(2) . . ?
C26 C21 C22 119.6(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 120.1 . . ?
C25 C26 C21 119.9(2) . . ?
C25 C26 H26 120.1 . . ?
C28 C27 P20 116.58(19) . . ?
C32 C27 P20 123.60(17) . . ?
C32 C27 C28 119.8(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(3) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.4(2) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C35 C34 P33 117.6(2) . . ?
C39 C34 P33 123.45(19) . . ?
C39 C34 C35 118.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.7(3) . . ?
C39 C38 H38 120.1 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(3) . . ?
C38 C39 H39 119.6 . . ?
C41 C40 P33 123.9(2) . . ?
C45 C40 P33 117.13(17) . . ?
C45 C40 C41 118.5(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(2) . . ?
C44 C43 H43 120.1 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 119.6 . . ?
C44 C45 C40 120.9(2) . . ?
C44 C45 H45 119.6 . . ?
C48 C47 N46 127.6(2) . . ?
C48 C47 C52 123.08(19) . . ?
C52 C47 N46 109.22(19) . . ?
C47 C48 H48 121.5 . . ?
C49 C48 C47 117.0(2) . . ?
C49 C48 H48 121.5 . . ?
C48 C49 H49 119.3 . . ?
C48 C49 C50 121.5(2) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 P59 114.71(16) . . ?
C51 C50 P59 124.48(18) . . ?
C51 C50 C49 120.8(2) . . ?
C50 C51 H51 120.7 . . ?
C50 C51 C52 118.6(2) . . ?
C52 C51 H51 120.7 . . ?
C47 C52 C51 118.8(2) . . ?
C47 C52 C53 106.87(18) . . ?
C51 C52 C53 134.3(2) . . ?
C54 C53 C52 134.5(2) . . ?
C54 C53 C58 119.1(2) . . ?
C58 C53 C52 106.4(2) . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.6(2) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 P72 118.99(19) . . ?
C54 C55 C56 119.2(2) . . ?
C56 C55 P72 121.75(18) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 C55 122.3(2) . . ?
C57 C56 H56 118.8 . . ?
C56 C57 H57 121.3 . . ?
C56 C57 C58 117.4(2) . . ?
C58 C57 H57 121.3 . . ?
N46 C58 C53 109.06(18) . . ?
N46 C58 C57 128.6(2) . . ?
C57 C58 C53 122.3(2) . . ?
C61 C60 P59 117.67(19) . . ?
C65 C60 P59 123.96(18) . . ?
C65 C60 C61 118.3(2) . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.4(2) . . ?
C62 C61 H61 119.8 . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.5(2) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(3) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.3(2) . . ?
C65 C64 H64 120.4 . . ?
C60 C65 H65 119.3 . . ?
C64 C65 C60 121.3(2) . . ?
C64 C65 H65 119.3 . . ?
C67 C66 P59 123.0(2) . . ?
C71 C66 P59 117.3(2) . . ?
C71 C66 C67 119.5(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.1(3) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.2(3) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.1(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.1(3) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 120.0 . . ?
C70 C71 C66 119.9(3) . . ?
C70 C71 H71 120.0 . . ?
C74 C73 P72 124.0(3) . . ?
C74 C73 C78 118.8(3) . . ?
C78 C73 P72 117.2(2) . . ?
C73 C74 H74 120.3 . . ?
C73 C74 C75 119.3(5) . . ?
C75 C74 H74 120.3 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 121.1(4) . . ?
C76 C75 H75 119.5 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(4) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0(5) . . ?
C78 C77 H77 120.0 . . ?
C73 C78 C77 120.6(4) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 P72 117.8(3) . . ?
C80 C79 C84 119.0(4) . . ?
C84 C79 P72 123.2(3) . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.8 . . ?
C82 C81 C80 118.5(6) . . ?
C82 C81 H81 120.8 . . ?
C81 C82 H82 118.6 . . ?
C83 C82 C81 122.8(6) . . ?
C83 C82 H82 118.6 . . ?
C82 C83 H83 120.8 . . ?
C82 C83 C84 118.5(5) . . ?
C84 C83 H83 120.8 . . ?
C79 C84 H84 119.5 . . ?
C83 C84 C79 121.1(5) . . ?
C83 C84 H84 119.5 . . ?
N85 C85 C4 176.3(3) . . ?
N86 C86 C5 177.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P20 C11 C12 C13 178.01(18) . . . . ?
P20 C21 C22 C23 -175.54(17) . . . . ?
P20 C21 C26 C25 175.39(17) . . . . ?
P20 C27 C28 C29 179.0(2) . . . . ?
P20 C27 C32 C31 -179.7(2) . . . . ?
P33 C34 C35 C36 -176.7(3) . . . . ?
P33 C34 C39 C38 177.1(3) . . . . ?
P33 C40 C41 C42 -172.7(2) . . . . ?
P33 C40 C45 C44 172.9(2) . . . . ?
P59 C50 C51 C52 178.21(19) . . . . ?
P59 C60 C61 C62 -177.7(2) . . . . ?
P59 C60 C65 C64 178.0(2) . . . . ?
P59 C66 C67 C68 -174.3(2) . . . . ?
P59 C66 C71 C70 174.6(2) . . . . ?
P72 C55 C56 C57 178.3(2) . . . . ?
P72 C73 C74 C75 -179.5(3) . . . . ?
P72 C73 C78 C77 178.7(3) . . . . ?
P72 C79 C80 C81 177.6(3) . . . . ?
P72 C79 C84 C83 -178.9(3) . . . . ?
O20 P20 C11 C10 31.0(2) . . . . ?
O20 P20 C11 C12 -148.4(2) . . . . ?
O20 P20 C21 C22 11.12(19) . . . . ?
O20 P20 C21 C26 -164.34(17) . . . . ?
O20 P20 C27 C28 41.4(2) . . . . ?
O20 P20 C27 C32 -139.4(2) . . . . ?
O33 P33 C17 C15 17.6(2) . . . . ?
O33 P33 C17 C16 -165.97(19) . . . . ?
O33 P33 C34 C35 -7.6(3) . . . . ?
O33 P33 C34 C39 174.6(2) . . . . ?
O33 P33 C40 C41 102.6(2) . . . . ?
O33 P33 C40 C45 -68.8(2) . . . . ?
O59 P59 C50 C49 -32.5(2) . . . . ?
O59 P59 C50 C51 147.0(2) . . . . ?
O59 P59 C60 C61 -25.4(2) . . . . ?
O59 P59 C60 C65 156.0(2) . . . . ?
O59 P59 C66 C67 122.5(2) . . . . ?
O59 P59 C66 C71 -51.8(2) . . . . ?
O72 P72 C55 C54 -33.8(3) . . . . ?
O72 P72 C55 C56 147.9(2) . . . . ?
O72 P72 C73 C74 135.5(3) . . . . ?
O72 P72 C73 C78 -44.8(3) . . . . ?
O72 P72 C79 C80 -19.6(3) . . . . ?
O72 P72 C79 C84 158.6(2) . . . . ?
N7 C1 C2 N46 0.4(3) . . . . ?
N7 C1 C2 C3 179.4(2) . . . . ?
N7 C1 C6 C5 -179.4(2) . . . . ?
N7 C8 C9 C10 -179.4(2) . . . . ?
N7 C8 C13 C12 177.6(2) . . . . ?
N7 C8 C13 C14 -1.6(2) . . . . ?
N46 C2 C3 C4 179.9(2) . . . . ?
N46 C47 C48 C49 -179.7(2) . . . . ?
N46 C47 C52 C51 -178.8(2) . . . . ?
N46 C47 C52 C53 1.3(3) . . . . ?
C1 N7 C8 C9 12.0(4) . . . . ?
C1 N7 C8 C13 -166.4(2) . . . . ?
C1 N7 C19 C14 166.5(2) . . . . ?
C1 N7 C19 C18 -17.4(4) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 N46 C47 C48 -16.4(4) . . . . ?
C2 N46 C47 C52 167.7(2) . . . . ?
C2 N46 C58 C53 -168.4(2) . . . . ?
C2 N46 C58 C57 9.9(4) . . . . ?
C2 C1 C6 C5 3.5(3) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C2 C3 C4 C85 -178.2(2) . . . . ?
C3 C4 C5 C6 -1.9(3) . . . . ?
C3 C4 C5 C86 177.9(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C6 C1 C2 N46 177.5(2) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
C8 N7 C1 C2 116.7(2) . . . . ?
C8 N7 C1 C6 -60.4(3) . . . . ?
C8 N7 C19 C14 -0.4(2) . . . . ?
C8 N7 C19 C18 175.7(2) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C8 C13 C14 C15 -176.4(2) . . . . ?
C8 C13 C14 C19 1.4(2) . . . . ?
C9 C8 C13 C12 -0.9(3) . . . . ?
C9 C8 C13 C14 179.9(2) . . . . ?
C9 C10 C11 P20 179.76(19) . . . . ?
C9 C10 C11 C12 -0.8(4) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
C11 P20 C21 C22 -111.91(18) . . . . ?
C11 P20 C21 C26 72.6(2) . . . . ?
C11 P20 C27 C28 164.29(19) . . . . ?
C11 P20 C27 C32 -16.5(2) . . . . ?
C11 C12 C13 C8 2.2(3) . . . . ?
C11 C12 C13 C14 -178.9(2) . . . . ?
C12 C13 C14 C15 4.6(5) . . . . ?
C12 C13 C14 C19 -177.7(2) . . . . ?
C13 C8 C9 C10 -1.2(3) . . . . ?
C13 C14 C15 C17 179.4(2) . . . . ?
C13 C14 C19 N7 -0.6(2) . . . . ?
C13 C14 C19 C18 -177.0(2) . . . . ?
C14 C15 C17 P33 174.03(17) . . . . ?
C14 C15 C17 C16 -2.6(3) . . . . ?
C15 C14 C19 N7 177.5(2) . . . . ?
C15 C14 C19 C18 1.1(3) . . . . ?
C16 C18 C19 N7 -179.1(2) . . . . ?
C16 C18 C19 C14 -3.4(3) . . . . ?
C17 P33 C34 C35 112.6(2) . . . . ?
C17 P33 C34 C39 -65.2(3) . . . . ?
C17 P33 C40 C41 -21.8(3) . . . . ?
C17 P33 C40 C45 166.7(2) . . . . ?
C17 C16 C18 C19 2.8(3) . . . . ?
C18 C16 C17 P33 -176.14(18) . . . . ?
C18 C16 C17 C15 0.2(3) . . . . ?
C19 N7 C1 C2 -48.4(3) . . . . ?
C19 N7 C1 C6 134.5(2) . . . . ?
C19 N7 C8 C9 179.7(2) . . . . ?
C19 N7 C8 C13 1.3(2) . . . . ?
C19 C14 C15 C17 1.9(3) . . . . ?
C21 P20 C11 C10 153.73(17) . . . . ?
C21 P20 C11 C12 -25.7(2) . . . . ?
C21 P20 C27 C28 -79.8(2) . . . . ?
C21 P20 C27 C32 99.5(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C27 P20 C11 C10 -92.83(19) . . . . ?
C27 P20 C11 C12 87.7(2) . . . . ?
C27 P20 C21 C22 133.59(17) . . . . ?
C27 P20 C21 C26 -41.9(2) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C27 C32 C31 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C32 -0.3(4) . . . . ?
C30 C31 C32 C27 0.8(4) . . . . ?
C32 C27 C28 C29 -0.3(4) . . . . ?
C34 P33 C17 C15 -102.59(19) . . . . ?
C34 P33 C17 C16 73.8(2) . . . . ?
C34 P33 C40 C41 -136.0(2) . . . . ?
C34 P33 C40 C45 52.6(2) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C34 C39 C38 -0.7(5) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C36 C37 C38 C39 1.6(6) . . . . ?
C37 C38 C39 C34 -0.7(5) . . . . ?
C39 C34 C35 C36 1.2(5) . . . . ?
C40 P33 C17 C15 143.26(18) . . . . ?
C40 P33 C17 C16 -40.3(2) . . . . ?
C40 P33 C34 C35 -130.2(2) . . . . ?
C40 P33 C34 C39 52.0(3) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
C41 C40 C45 C44 1.0(4) . . . . ?
C41 C42 C43 C44 -0.5(4) . . . . ?
C42 C43 C44 C45 0.1(5) . . . . ?
C43 C44 C45 C40 -0.4(5) . . . . ?
C45 C40 C41 C42 -1.4(4) . . . . ?
C47 N46 C2 C1 -51.0(3) . . . . ?
C47 N46 C2 C3 130.0(2) . . . . ?
C47 N46 C58 C53 0.6(3) . . . . ?
C47 N46 C58 C57 178.9(3) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C47 C52 C53 C54 -178.8(3) . . . . ?
C47 C52 C53 C58 -1.0(3) . . . . ?
C48 C47 C52 C51 5.1(4) . . . . ?
C48 C47 C52 C53 -174.8(2) . . . . ?
C48 C49 C50 P59 -177.4(2) . . . . ?
C48 C49 C50 C51 3.1(4) . . . . ?
C49 C50 C51 C52 -2.3(4) . . . . ?
C50 P59 C60 C61 -147.2(2) . . . . ?
C50 P59 C60 C65 34.2(2) . . . . ?
C50 P59 C66 C67 -114.7(2) . . . . ?
C50 P59 C66 C71 71.0(2) . . . . ?
C50 C51 C52 C47 -1.6(4) . . . . ?
C50 C51 C52 C53 178.3(3) . . . . ?
C51 C52 C53 C54 1.3(5) . . . . ?
C51 C52 C53 C58 179.2(3) . . . . ?
C52 C47 C48 C49 -4.3(4) . . . . ?
C52 C53 C54 C55 177.4(3) . . . . ?
C52 C53 C58 N46 0.2(3) . . . . ?
C52 C53 C58 C57 -178.2(2) . . . . ?
C53 C54 C55 P72 -178.1(2) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C53 C58 N46 178.5(2) . . . . ?
C54 C53 C58 C57 0.1(4) . . . . ?
C54 C55 C56 C57 0.0(4) . . . . ?
C55 P72 C73 C74 -101.4(3) . . . . ?
C55 P72 C73 C78 78.3(3) . . . . ?
C55 P72 C79 C80 -142.7(2) . . . . ?
C55 P72 C79 C84 35.6(3) . . . . ?
C55 C56 C57 C58 -0.2(4) . . . . ?
C56 C57 C58 N46 -178.0(3) . . . . ?
C56 C57 C58 C53 0.1(4) . . . . ?
C58 N46 C2 C1 116.1(3) . . . . ?
C58 N46 C2 C3 -62.9(3) . . . . ?
C58 N46 C47 C48 174.7(2) . . . . ?
C58 N46 C47 C52 -1.2(3) . . . . ?
C58 C53 C54 C55 -0.3(4) . . . . ?
C60 P59 C50 C49 89.4(2) . . . . ?
C60 P59 C50 C51 -91.1(2) . . . . ?
C60 P59 C66 C67 0.1(2) . . . . ?
C60 P59 C66 C71 -174.18(19) . . . . ?
C60 C61 C62 C63 -0.5(4) . . . . ?
C61 C60 C65 C64 -0.6(4) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C62 C63 C64 C65 0.7(4) . . . . ?
C63 C64 C65 C60 -0.3(4) . . . . ?
C65 C60 C61 C62 1.0(4) . . . . ?
C66 P59 C50 C49 -156.0(2) . . . . ?
C66 P59 C50 C51 23.5(3) . . . . ?
C66 P59 C60 C61 97.8(2) . . . . ?
C66 P59 C60 C65 -80.8(2) . . . . ?
C66 C67 C68 C69 0.4(4) . . . . ?
C67 C66 C71 C70 0.1(4) . . . . ?
C67 C68 C69 C70 -0.5(5) . . . . ?
C68 C69 C70 C71 0.5(5) . . . . ?
C69 C70 C71 C66 -0.3(5) . . . . ?
C71 C66 C67 C68 -0.2(4) . . . . ?
C73 P72 C55 C54 -157.6(2) . . . . ?
C73 P72 C55 C56 24.1(3) . . . . ?
C73 P72 C79 C80 105.7(3) . . . . ?
C73 P72 C79 C84 -76.1(3) . . . . ?
C73 C74 C75 C76 0.2(6) . . . . ?
C74 C73 C78 C77 -1.6(5) . . . . ?
C74 C75 C76 C77 -0.5(6) . . . . ?
C75 C76 C77 C78 -0.2(7) . . . . ?
C76 C77 C78 C73 1.3(6) . . . . ?
C78 C73 C74 C75 0.8(5) . . . . ?
C79 P72 C55 C54 89.4(2) . . . . ?
C79 P72 C55 C56 -88.9(3) . . . . ?
C79 P72 C73 C74 10.8(3) . . . . ?
C79 P72 C73 C78 -169.5(3) . . . . ?
C79 C80 C81 C82 1.2(7) . . . . ?
C80 C79 C84 C83 -0.7(5) . . . . ?
C80 C81 C82 C83 -0.4(8) . . . . ?
C81 C82 C83 C84 -0.9(8) . . . . ?
C82 C83 C84 C79 1.5(6) . . . . ?
C84 C79 C80 C81 -0.7(5) . . . . ?
C85 C4 C5 C6 178.2(2) . . . . ?
C85 C4 C5 C86 -2.0(3) . . . . ?
C86 C5 C6 C1 179.4(2) . . . . ?


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_PPOClCzPN
_database_code_depnum_ccdc_archive 'CCDC 2107138'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           'by CrystalStructure 4.3'

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H35.60 Cl0.40 N4 O2 P2'
_chemical_formula_moiety         'C56 H35.60 Cl0.40 N4 O2 P2'
_chemical_formula_weight         872.65
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.9815(4)
_cell_length_b                   13.1942(4)
_cell_length_c                   15.4692(4)
_cell_angle_alpha                106.482(2)
_cell_angle_beta                 110.593(3)
_cell_angle_gamma                94.306(2)
_cell_volume                     2153.08(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8219
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.62
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904.80
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.996

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            28031
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_theta_max         28.907
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9289
_reflns_number_gt                6219
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1102
_refine_ls_wR_factor_gt          0.1000
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     597
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0434P)²+0.4026P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.22141(16) 0.57750(14) 0.78158(13) 0.0288(7) Uani 0.270(2) 1 d D . P A
2
Cl2 Cl -0.7113(3) 0.1234(3) 0.4844(3) 0.0334(16) Uani 0.131(2) 1 d D . P B 2
P1 P 0.41928(5) 0.45030(4) 0.69574(4) 0.02707(14) Uani 1 1 d . . . . .
P2 P 0.05287(5) 0.11137(4) 0.76156(4) 0.02818(14) Uani 1 1 d . . . . .
O1 O 0.49255(12) 0.49050(12) 0.64839(10) 0.0375(4) Uani 1 1 d . . . . .
O2 O 0.16142(12) 0.06838(12) 0.75402(10) 0.0367(4) Uani 1 1 d . . . . .
N7 N -0.10669(14) 0.33417(12) 0.43641(11) 0.0234(4) Uani 1 1 d . . . . .
N32 N -0.28026(14) 0.13960(13) 0.38373(11) 0.0254(4) Uani 1 1 d . . . . .
N57 N -0.39209(16) 0.01657(15) -0.03949(13) 0.0393(5) Uani 1 1 d . . . . .
N58 N -0.14458(18) 0.28411(15) 0.03845(14) 0.0423(5) Uani 1 1 d . . . . .
C1 C -0.16906(16) 0.26666(15) 0.33845(13) 0.0225(4) Uani 1 1 d . . . . .
C2 C -0.25431(17) 0.17259(15) 0.31232(13) 0.0237(4) Uani 1 1 d . . . . .
C3 C -0.31253(17) 0.10918(15) 0.21414(14) 0.0255(4) Uani 1 1 d . . . . .
H3 H -0.371209 0.046326 0.196031 0.031 Uiso 1 1 calc R U . . .
C4 C -0.28581(17) 0.13675(15) 0.14252(13) 0.0240(4) Uani 1 1 d . . . . .
C5 C -0.19961(17) 0.22938(15) 0.16864(14) 0.0239(4) Uani 1 1 d . . . . .
C6 C -0.14247(17) 0.29346(15) 0.26599(13) 0.0235(4) Uani 1 1 d . . . . .
H6 H -0.084364 0.356553 0.283632 0.028 Uiso 1 1 calc R U . . .
C8 C 0.01972(17) 0.35525(15) 0.48723(13) 0.0225(4) Uani 1 1 d . . . . .
C9 C 0.10980(18) 0.32817(15) 0.45289(14) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.090009 0.290440 0.385585 0.032 Uiso 1 1 calc R U . . .
C10 C 0.22855(18) 0.35760(16) 0.51924(14) 0.0273(5) Uani 1 1 d . . . . .
H10 H 0.291459 0.340710 0.496870 0.033 Uiso 1 1 calc R U . . .
C11 C 0.25936(18) 0.41229(15) 0.61976(14) 0.0259(4) Uani 1 1 d . . . . .
C12 C 0.16824(17) 0.43755(15) 0.65328(14) 0.0251(4) Uani 1 1 d . . . . .
H12 H 0.188194 0.473435 0.720936 0.030 Uiso 1 1 calc R U . . .
C13 C 0.04730(17) 0.41004(15) 0.58724(13) 0.0226(4) Uani 1 1 d . . . . .
C14 C -0.06692(17) 0.42480(15) 0.59685(13) 0.0239(4) Uani 1 1 d . . . . .
C15 C -0.09781(19) 0.47705(16) 0.67489(15) 0.0312(5) Uani 1 1 d . . . . .
H15 H -0.036795 0.508303 0.739097 0.037 Uiso 1 1 calc R U . . .
C16 C -0.2180(2) 0.48285(17) 0.65782(16) 0.0372(5) Uani 1 1 d D . . . .
H16 H -0.239543 0.517997 0.710712 0.045 Uiso 0.730(2) 1 calc R U P A 1
C17 C -0.3087(2) 0.43720(17) 0.56289(17) 0.0364(5) Uani 1 1 d . . . . .
H17 H -0.390760 0.442270 0.552470 0.044 Uiso 1 1 calc R U . . .
C18 C -0.28033(19) 0.38506(16) 0.48447(15) 0.0306(5) Uani 1 1 d . . . . .
H18 H -0.341354 0.354823 0.420177 0.037 Uiso 1 1 calc R U . . .
C19 C -0.15965(18) 0.37850(15) 0.50307(14) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.43699(17) 0.55181(16) 0.80858(14) 0.0282(5) Uani 1 1 d . . . . .
C21 C 0.40504(19) 0.53095(18) 0.88093(15) 0.0347(5) Uani 1 1 d . . . . .
H21 H 0.368883 0.460016 0.871548 0.042 Uiso 1 1 calc R U . . .
C22 C 0.4260(2) 0.6139(2) 0.96675(16) 0.0444(6) Uani 1 1 d . . . . .
H22 H 0.403177 0.599942 1.015811 0.053 Uiso 1 1 calc R U . . .
C23 C 0.4801(2) 0.7165(2) 0.98095(18) 0.0491(7) Uani 1 1 d . . . . .
H23 H 0.495360 0.772775 1.040290 0.059 Uiso 1 1 calc R U . . .
C24 C 0.5121(2) 0.73802(19) 0.91006(18) 0.0465(6) Uani 1 1 d . . . . .
H24 H 0.549099 0.809012 0.920344 0.056 Uiso 1 1 calc R U . . .
C25 C 0.49041(18) 0.65623(17) 0.82368(16) 0.0347(5) Uani 1 1 d . . . . .
H25 H 0.512002 0.671283 0.774467 0.042 Uiso 1 1 calc R U . . .
C26 C 0.46491(18) 0.33413(16) 0.72836(14) 0.0286(5) Uani 1 1 d . . . . .
C27 C 0.3831(2) 0.24698(18) 0.71788(16) 0.0400(6) Uani 1 1 d . . . . .
H27 H 0.298517 0.247346 0.693820 0.048 Uiso 1 1 calc R U . . .
C28 C 0.4241(2) 0.15899(19) 0.74235(18) 0.0496(6) Uani 1 1 d . . . . .
H28 H 0.367429 0.098674 0.733335 0.059 Uiso 1 1 calc R U . . .
C29 C 0.5468(2) 0.1596(2) 0.77966(17) 0.0455(6) Uani 1 1 d . . . . .
H29 H 0.574901 0.099951 0.797237 0.055 Uiso 1 1 calc R U . . .
C30 C 0.6287(2) 0.2459(2) 0.79153(16) 0.0436(6) Uani 1 1 d . . . . .
H30 H 0.713300 0.246195 0.817902 0.052 Uiso 1 1 calc R U . . .
C31 C 0.58850(19) 0.33263(18) 0.76528(15) 0.0350(5) Uani 1 1 d . . . . .
H31 H 0.645691 0.391515 0.772516 0.042 Uiso 1 1 calc R U . . .
C33 C -0.19189(17) 0.13204(15) 0.46846(13) 0.0239(4) Uani 1 1 d . . . . .
C34 C -0.07072(18) 0.12733(15) 0.48785(14) 0.0269(5) Uani 1 1 d . . . . .
H34 H -0.036657 0.129046 0.441212 0.032 Uiso 1 1 calc R U . . .
C35 C -0.00151(18) 0.12005(15) 0.57765(14) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.082482 0.119011 0.593816 0.032 Uiso 1 1 calc R U . . .
C36 C -0.05207(18) 0.11414(15) 0.64569(14) 0.0264(5) Uani 1 1 d . . . . .
C37 C -0.17507(18) 0.11400(16) 0.62317(14) 0.0284(5) Uani 1 1 d . . . . .
H37 H -0.210013 0.107264 0.668180 0.034 Uiso 1 1 calc R U . . .
C38 C -0.24689(17) 0.12384(15) 0.53375(14) 0.0260(5) Uani 1 1 d . . . . .
C39 C -0.37427(18) 0.12649(16) 0.48678(14) 0.0274(5) Uani 1 1 d . . . . .
C40 C -0.47151(18) 0.12608(17) 0.51661(15) 0.0332(5) Uani 1 1 d . . . . .
H40 H -0.460660 0.121933 0.579287 0.040 Uiso 1 1 calc R U . . .
C41 C -0.58409(19) 0.13183(18) 0.45301(16) 0.0384(5) Uani 1 1 d D . . . .
H41 H -0.651250 0.131057 0.472109 0.046 Uiso 0.869(2) 1 calc R U P B 1
C42 C -0.59999(19) 0.13871(18) 0.36158(16) 0.0394(6) Uani 1 1 d . . . . .
H42 H -0.678316 0.142293 0.319375 0.047 Uiso 1 1 calc R U . . .
C43 C -0.50574(18) 0.14049(17) 0.33016(15) 0.0333(5) Uani 1 1 d . . . . .
H43 H -0.517414 0.145189 0.267514 0.040 Uiso 1 1 calc R U . . .
C44 C -0.39249(17) 0.13508(15) 0.39464(14) 0.0259(5) Uani 1 1 d . . . . .
C45 C 0.09048(18) 0.24733(17) 0.84543(15) 0.0320(5) Uani 1 1 d . . . . .
C46 C 0.0188(2) 0.32440(18) 0.83360(16) 0.0439(6) Uani 1 1 d . . . . .
H46 H -0.054627 0.306683 0.777218 0.053 Uiso 1 1 calc R U . . .
C47 C 0.0523(2) 0.42602(19) 0.90224(17) 0.0469(6) Uani 1 1 d . . . . .
H47 H 0.001403 0.477247 0.893454 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1588(2) 0.45336(19) 0.98312(18) 0.0497(6) Uani 1 1 d . . . . .
H48 H 0.182101 0.523493 1.030380 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2316(2) 0.3791(2) 0.9955(2) 0.0698(9) Uani 1 1 d . . . . .
H49 H 0.305764 0.398193 1.051350 0.084 Uiso 1 1 calc R U . . .
C50 C 0.1981(2) 0.2767(2) 0.92756(18) 0.0563(7) Uani 1 1 d . . . . .
H50 H 0.249271 0.225874 0.937237 0.068 Uiso 1 1 calc R U . . .
C51 C -0.02849(17) 0.03271(16) 0.80662(14) 0.0280(5) Uani 1 1 d . . . . .
C52 C -0.0852(2) 0.07536(19) 0.86863(16) 0.0420(6) Uani 1 1 d . . . . .
H52 H -0.085179 0.150421 0.888228 0.050 Uiso 1 1 calc R U . . .
C53 C -0.1420(2) 0.0092(2) 0.90235(19) 0.0556(7) Uani 1 1 d . . . . .
H53 H -0.181559 0.039300 0.944307 0.067 Uiso 1 1 calc R U . . .
C54 C -0.1419(2) -0.0997(2) 0.87593(17) 0.0471(6) Uani 1 1 d . . . . .
H54 H -0.180159 -0.144229 0.900198 0.056 Uiso 1 1 calc R U . . .
C55 C -0.0857(2) -0.14355(19) 0.81391(17) 0.0420(6) Uani 1 1 d . . . . .
H55 H -0.086080 -0.218683 0.794623 0.050 Uiso 1 1 calc R U . . .
C56 C -0.0289(2) -0.07779(17) 0.77988(16) 0.0363(5) Uani 1 1 d . . . . .
H56 H 0.010337 -0.108220 0.737752 0.044 Uiso 1 1 calc R U . . .
C57 C -0.34526(18) 0.06902(16) 0.04123(15) 0.0286(5) Uani 1 1 d . . . . .
C58 C -0.16982(18) 0.25947(16) 0.09516(15) 0.0276(5) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C16 1.983(3) . ?
Cl2 C41 1.760(4) . ?
P1 O1 1.4804(15) . ?
P1 C11 1.800(2) . ?
P1 C20 1.804(2) . ?
P1 C26 1.809(2) . ?
P2 O2 1.4856(14) . ?
P2 C51 1.803(2) . ?
P2 C45 1.803(2) . ?
P2 C36 1.8038(19) . ?
N7 C8 1.402(2) . ?
N7 C19 1.408(2) . ?
N7 C1 1.409(2) . ?
N32 C33 1.401(2) . ?
N32 C44 1.412(2) . ?
N32 C2 1.414(2) . ?
N57 C57 1.145(2) . ?
N58 C58 1.140(2) . ?
C1 C6 1.394(3) . ?
C1 C2 1.408(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(3) . ?
C4 C57 1.444(3) . ?
C5 C6 1.384(3) . ?
C5 C58 1.448(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.389(3) . ?
C8 C13 1.412(3) . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.412(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.449(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.405(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.406(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C25 1.394(3) . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(3) . ?
C26 C31 1.391(3) . ?
C27 C28 1.391(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.371(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.385(3) . ?
C33 C38 1.409(3) . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(3) . ?
C37 C38 1.397(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.449(3) . ?
C39 C40 1.396(3) . ?
C39 C44 1.403(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.389(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(3) . ?
C43 H43 0.9500 . ?
C45 C50 1.385(3) . ?
C45 C46 1.390(3) . ?
C46 C47 1.378(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.369(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.381(4) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.381(3) . ?
C51 C56 1.397(3) . ?
C52 C53 1.384(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.380(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.384(3) . ?
C55 H55 0.9500 . ?
C56 H56 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
O1 P1 C11 112.87(9) . . ?
O1 P1 C20 110.77(9) . . ?
C11 P1 C20 107.37(9) . . ?
O1 P1 C26 112.68(9) . . ?
C11 P1 C26 106.87(9) . . ?
C20 P1 C26 105.87(9) . . ?
O2 P2 C51 111.50(9) . . ?
O2 P2 C45 112.98(9) . . ?
C51 P2 C45 105.50(10) . . ?
O2 P2 C36 112.44(9) . . ?
C51 P2 C36 107.88(9) . . ?
C45 P2 C36 106.10(9) . . ?
C8 N7 C19 108.52(15) . . ?
C8 N7 C1 124.61(15) . . ?
C19 N7 C1 126.29(16) . . ?
C33 N32 C44 108.21(15) . . ?
C33 N32 C2 124.40(16) . . ?
C44 N32 C2 125.70(15) . . ?
C6 C1 C2 119.50(17) . . ?
C6 C1 N7 118.28(16) . . ?
C2 C1 N7 122.20(16) . . ?
C3 C2 C1 119.32(17) . . ?
C3 C2 N32 119.15(17) . . ?
C1 C2 N32 121.52(16) . . ?
C4 C3 C2 120.74(18) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.95(17) . . ?
C3 C4 C57 120.07(17) . . ?
C5 C4 C57 119.97(17) . . ?
C6 C5 C4 119.59(17) . . ?
C6 C5 C58 119.49(17) . . ?
C4 C5 C58 120.92(17) . . ?
C5 C6 C1 120.88(18) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C9 C8 N7 129.65(17) . . ?
C9 C8 C13 121.78(17) . . ?
N7 C8 C13 108.55(16) . . ?
C10 C9 C8 118.01(18) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 121.70(19) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 119.67(18) . . ?
C12 C11 P1 124.21(15) . . ?
C10 C11 P1 116.05(15) . . ?
C11 C12 C13 119.73(18) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 119.10(17) . . ?
C12 C13 C14 133.86(18) . . ?
C8 C13 C14 107.03(16) . . ?
C15 C14 C19 118.80(18) . . ?
C15 C14 C13 133.83(18) . . ?
C19 C14 C13 107.29(16) . . ?
C16 C15 C14 119.36(19) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.61(19) . . ?
C15 C16 Cl1 107.02(16) . . ?
C17 C16 Cl1 131.87(17) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 117.58(19) . . ?
C17 C18 H18 121.2 . . ?
C19 C18 H18 121.2 . . ?
C18 C19 C14 122.54(18) . . ?
C18 C19 N7 128.76(18) . . ?
C14 C19 N7 108.58(16) . . ?
C21 C20 C25 119.3(2) . . ?
C21 C20 P1 124.15(16) . . ?
C25 C20 P1 116.48(16) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C27 C26 C31 118.76(19) . . ?
C27 C26 P1 123.34(16) . . ?
C31 C26 P1 117.91(16) . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C34 C33 N32 128.30(17) . . ?
C34 C33 C38 122.80(17) . . ?
N32 C33 C38 108.83(16) . . ?
C35 C34 C33 117.30(18) . . ?
C35 C34 H34 121.4 . . ?
C33 C34 H34 121.4 . . ?
C34 C35 C36 121.66(18) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.23(17) . . ?
C37 C36 P2 123.97(15) . . ?
C35 C36 P2 115.77(14) . . ?
C36 C37 C38 119.42(18) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C33 118.50(18) . . ?
C37 C38 C39 134.45(19) . . ?
C33 C38 C39 107.05(16) . . ?
C40 C39 C44 119.34(18) . . ?
C40 C39 C38 133.36(18) . . ?
C44 C39 C38 107.25(17) . . ?
C41 C40 C39 118.68(19) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 Cl2 120.3(2) . . ?
C42 C41 Cl2 118.9(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 122.1(2) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 116.87(19) . . ?
C42 C43 H43 121.6 . . ?
C44 C43 H43 121.6 . . ?
C43 C44 C39 122.21(19) . . ?
C43 C44 N32 129.11(18) . . ?
C39 C44 N32 108.66(16) . . ?
C50 C45 C46 117.8(2) . . ?
C50 C45 P2 117.63(17) . . ?
C46 C45 P2 124.53(16) . . ?
C47 C46 C45 121.1(2) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 119.7(2) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 120.6(2) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C45 120.6(2) . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C52 C51 C56 118.5(2) . . ?
C52 C51 P2 124.26(17) . . ?
C56 C51 P2 117.13(16) . . ?
C51 C52 C53 120.3(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 120.9(2) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.5(2) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 119.8(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.9(2) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
N57 C57 C4 179.0(2) . . ?
N58 C58 C5 178.9(2) . . ?

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
C8 N7 C1 C6 -60.5(2) . . . . ?
C19 N7 C1 C6 129.26(19) . . . . ?
C8 N7 C1 C2 117.9(2) . . . . ?
C19 N7 C1 C2 -52.3(3) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
N7 C1 C2 C3 -179.80(17) . . . . ?
C6 C1 C2 N32 177.18(16) . . . . ?
N7 C1 C2 N32 -1.3(3) . . . . ?
C33 N32 C2 C3 129.39(19) . . . . ?
C44 N32 C2 C3 -67.2(2) . . . . ?
C33 N32 C2 C1 -49.2(3) . . . . ?
C44 N32 C2 C1 114.3(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
N32 C2 C3 C4 -177.45(17) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C4 C57 178.80(18) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C57 C4 C5 C6 -179.57(18) . . . . ?
C3 C4 C5 C58 179.70(18) . . . . ?
C57 C4 C5 C58 0.8(3) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C58 C5 C6 C1 -179.94(17) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
N7 C1 C6 C5 179.10(17) . . . . ?
C19 N7 C8 C9 -179.63(19) . . . . ?
C1 N7 C8 C9 8.7(3) . . . . ?
C19 N7 C8 C13 1.9(2) . . . . ?
C1 N7 C8 C13 -169.77(16) . . . . ?
N7 C8 C9 C10 -179.11(18) . . . . ?
C13 C8 C9 C10 -0.9(3) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C9 C10 C11 P1 -177.30(15) . . . . ?
O1 P1 C11 C12 -136.79(16) . . . . ?
C20 P1 C11 C12 -14.43(19) . . . . ?
C26 P1 C11 C12 98.80(17) . . . . ?
O1 P1 C11 C10 40.27(17) . . . . ?
C20 P1 C11 C10 162.62(14) . . . . ?
C26 P1 C11 C10 -84.15(16) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
P1 C11 C12 C13 176.08(14) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 C14 -179.30(19) . . . . ?
C9 C8 C13 C12 -0.1(3) . . . . ?
N7 C8 C13 C12 178.49(16) . . . . ?
C9 C8 C13 C14 -179.88(17) . . . . ?
N7 C8 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C15 4.1(4) . . . . ?
C8 C13 C14 C15 -176.2(2) . . . . ?
C12 C13 C14 C19 -179.6(2) . . . . ?
C8 C13 C14 C19 0.2(2) . . . . ?
C19 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 C15 C16 175.4(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C14 C15 C16 Cl1 -173.09(16) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
Cl1 C16 C17 C18 171.04(18) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C14 -1.7(3) . . . . ?
C17 C18 C19 N7 -177.16(19) . . . . ?
C15 C14 C19 C18 1.7(3) . . . . ?
C13 C14 C19 C18 -175.29(17) . . . . ?
C15 C14 C19 N7 177.99(17) . . . . ?
C13 C14 C19 N7 1.0(2) . . . . ?
C8 N7 C19 C18 174.16(19) . . . . ?
C1 N7 C19 C18 -14.3(3) . . . . ?
C8 N7 C19 C14 -1.8(2) . . . . ?
C1 N7 C19 C14 169.71(16) . . . . ?
O1 P1 C20 C21 -163.56(16) . . . . ?
C11 P1 C20 C21 72.79(18) . . . . ?
C26 P1 C20 C21 -41.11(19) . . . . ?
O1 P1 C20 C25 14.00(18) . . . . ?
C11 P1 C20 C25 -109.65(16) . . . . ?
C26 P1 C20 C25 136.45(15) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
P1 C20 C21 C22 177.76(16) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
P1 C20 C25 C24 -177.25(16) . . . . ?
O1 P1 C26 C27 -140.39(18) . . . . ?
C11 P1 C26 C27 -15.9(2) . . . . ?
C20 P1 C26 C27 98.39(19) . . . . ?
O1 P1 C26 C31 39.26(18) . . . . ?
C11 P1 C26 C31 163.80(15) . . . . ?
C20 P1 C26 C31 -81.96(17) . . . . ?
C31 C26 C27 C28 -1.1(3) . . . . ?
P1 C26 C27 C28 178.58(18) . . . . ?
C26 C27 C28 C29 1.7(4) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 -0.6(4) . . . . ?
C29 C30 C31 C26 1.2(3) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
P1 C26 C31 C30 179.93(17) . . . . ?
C44 N32 C33 C34 176.28(19) . . . . ?
C2 N32 C33 C34 -17.8(3) . . . . ?
C44 N32 C33 C38 -0.6(2) . . . . ?
C2 N32 C33 C38 165.28(17) . . . . ?
N32 C33 C34 C35 179.99(18) . . . . ?
C38 C33 C34 C35 -3.5(3) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C34 C35 C36 P2 -177.20(15) . . . . ?
O2 P2 C36 C37 156.80(16) . . . . ?
C51 P2 C36 C37 33.4(2) . . . . ?
C45 P2 C36 C37 -79.23(19) . . . . ?
O2 P2 C36 C35 -25.18(18) . . . . ?
C51 P2 C36 C35 -148.54(15) . . . . ?
C45 P2 C36 C35 98.79(16) . . . . ?
C35 C36 C37 C38 -2.4(3) . . . . ?
P2 C36 C37 C38 175.56(15) . . . . ?
C36 C37 C38 C33 0.9(3) . . . . ?
C36 C37 C38 C39 179.8(2) . . . . ?
C34 C33 C38 C37 2.1(3) . . . . ?
N32 C33 C38 C37 179.19(17) . . . . ?
C34 C33 C38 C39 -177.07(18) . . . . ?
N32 C33 C38 C39 0.0(2) . . . . ?
C37 C38 C39 C40 4.2(4) . . . . ?
C33 C38 C39 C40 -176.8(2) . . . . ?
C37 C38 C39 C44 -178.4(2) . . . . ?
C33 C38 C39 C44 0.6(2) . . . . ?
C44 C39 C40 C41 1.4(3) . . . . ?
C38 C39 C40 C41 178.5(2) . . . . ?
C39 C40 C41 C42 -0.5(3) . . . . ?
C39 C40 C41 Cl2 176.1(2) . . . . ?
C40 C41 C42 C43 -0.2(3) . . . . ?
Cl2 C41 C42 C43 -176.9(2) . . . . ?
C41 C42 C43 C44 0.0(3) . . . . ?
C42 C43 C44 C39 1.0(3) . . . . ?
C42 C43 C44 N32 -177.2(2) . . . . ?
C40 C39 C44 C43 -1.7(3) . . . . ?
C38 C39 C44 C43 -179.49(18) . . . . ?
C40 C39 C44 N32 176.85(17) . . . . ?
C38 C39 C44 N32 -0.9(2) . . . . ?
C33 N32 C44 C43 179.38(19) . . . . ?
C2 N32 C44 C43 13.7(3) . . . . ?
C33 N32 C44 C39 1.0(2) . . . . ?
C2 N32 C44 C39 -164.68(17) . . . . ?
O2 P2 C45 C50 -34.3(2) . . . . ?
C51 P2 C45 C50 87.8(2) . . . . ?
C36 P2 C45 C50 -157.91(19) . . . . ?
O2 P2 C45 C46 146.06(19) . . . . ?
C51 P2 C45 C46 -91.9(2) . . . . ?
C36 P2 C45 C46 22.4(2) . . . . ?
C50 C45 C46 C47 -1.3(4) . . . . ?
P2 C45 C46 C47 178.40(19) . . . . ?
C45 C46 C47 C48 1.1(4) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C50 -0.5(5) . . . . ?
C48 C49 C50 C45 0.3(5) . . . . ?
C46 C45 C50 C49 0.6(4) . . . . ?
P2 C45 C50 C49 -179.1(2) . . . . ?
O2 P2 C51 C52 143.52(18) . . . . ?
C45 P2 C51 C52 20.5(2) . . . . ?
C36 P2 C51 C52 -92.55(19) . . . . ?
O2 P2 C51 C56 -33.57(18) . . . . ?
C45 P2 C51 C56 -156.57(15) . . . . ?
C36 P2 C51 C56 90.36(16) . . . . ?
C56 C51 C52 C53 -0.6(3) . . . . ?
P2 C51 C52 C53 -177.69(18) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C52 C53 C54 C55 -0.9(4) . . . . ?
C53 C54 C55 C56 0.8(3) . . . . ?
C54 C55 C56 C51 -0.7(3) . . . . ?
C52 C51 C56 C55 0.6(3) . . . . ?
P2 C51 C56 C55 177.83(16) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/acetonitrile'
####################################################################### 
# 
# 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_PPSCzPN-1
_database_code_depnum_ccdc_archive 'CCDC 2107139'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-07
_audit_creation_method           'by CrystalStructure 4.3'

# start Validation Reply Form
_vrf_RINTA01_PPSCzPN-1           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: All crystals available were low-quality, fine needles, which
 diffracted extremely weakly, multiple data-collections showed the same
 behaviour. The best available data was chosen.
;
_vrf_PLAT020_PPSCzPN-1           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.445 Report
RESPONSE: All crystals available were low-quality, fine needles, which
 diffracted extremely weakly, multiple data-collections showed the same
 behaviour. The best available data was chosen.
;
_vrf_PLAT026_PPSCzPN-1           
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        29% Check 
RESPONSE: All crystals available were low-quality, fine needles, which
 diffracted extremely weakly, multiple data-collections showed the same
 behaviour. The best available data was chosen.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C56 H36 N4 P2 S2'
_chemical_formula_moiety         'C56 H36 N4 P2 S2'
_chemical_formula_weight         890.99
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        P21/n
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.382(2)
_cell_length_b                   16.085(3)
_cell_length_c                   18.243(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.705(17)
_cell_angle_gamma                90.0000
_cell_volume                     4435.1(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1931
_cell_measurement_theta_min      4.02
_cell_measurement_theta_max      66.98
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848.00
_exptl_absorpt_coefficient_mu    2.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_T_max  0.979

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            45516
_diffrn_reflns_av_unetI/netI     0.2196
_diffrn_reflns_av_R_equivalents  0.4448
_diffrn_reflns_theta_max         69.742
_diffrn_reflns_theta_min         3.457
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8034
_reflns_number_gt                2332
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.2773
_refine_ls_R_factor_gt           0.1098
_refine_ls_wR_factor_ref         0.3739
_refine_ls_wR_factor_gt          0.2594
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8034
_refine_ls_number_parameters     578
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1930P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0043(5)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
S1 S 0.7186(2) 0.24860(19) 0.19294(16) 0.0942(11) Uani 1 1 d . . . . .
S2 S 0.2389(2) 0.37790(18) 0.25454(18) 0.0875(10) Uani 1 1 d . . . . .
P1 P 0.7835(2) 0.23463(17) 0.29419(16) 0.0750(9) Uani 1 1 d . . . . .
P2 P 0.3592(2) 0.33822(18) 0.26210(16) 0.0739(9) Uani 1 1 d . . . . .
N7 N 0.8182(6) 0.5347(5) 0.4877(4) 0.065(2) Uani 1 1 d . . . . .
N32 N 0.6291(5) 0.5170(4) 0.4788(4) 0.063(2) Uani 1 1 d . . . . .
N57 N 0.5418(7) 0.8658(6) 0.4481(7) 0.104(3) Uani 1 1 d . . . . .
N58 N 0.8168(6) 0.9004(5) 0.4964(6) 0.088(3) Uani 1 1 d . . . . .
C1 C 0.7617(7) 0.6049(6) 0.4874(5) 0.068(3) Uani 1 1 d . . . . .
C2 C 0.6696(7) 0.5958(6) 0.4783(5) 0.063(3) Uani 1 1 d . . . . .
C3 C 0.6163(7) 0.6654(6) 0.4676(5) 0.064(3) Uani 1 1 d . . . . .
H3 H 0.553806 0.659175 0.457698 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6534(7) 0.7447(6) 0.4711(5) 0.067(3) Uani 1 1 d . . . . .
C5 C 0.7458(7) 0.7536(6) 0.4863(5) 0.066(3) Uani 1 1 d . . . . .
C6 C 0.7994(7) 0.6847(6) 0.4931(5) 0.066(3) Uani 1 1 d . . . . .
H6 H 0.861887 0.691008 0.501674 0.079 Uiso 1 1 calc R U . . .
C8 C 0.8002(7) 0.4695(6) 0.4352(6) 0.066(3) Uani 1 1 d . . . . .
C9 C 0.7424(7) 0.4682(6) 0.3675(6) 0.070(3) Uani 1 1 d . . . . .
H9 H 0.706658 0.515076 0.350418 0.084 Uiso 1 1 calc R U . . .
C10 C 0.7385(7) 0.3971(6) 0.3259(6) 0.074(3) Uani 1 1 d . . . . .
H10 H 0.697553 0.394321 0.280073 0.089 Uiso 1 1 calc R U . . .
C11 C 0.7935(7) 0.3272(6) 0.3489(5) 0.064(3) Uani 1 1 d . . . . .
C12 C 0.8522(7) 0.3326(6) 0.4151(6) 0.072(3) Uani 1 1 d . . . . .
H12 H 0.889423 0.286296 0.430586 0.087 Uiso 1 1 calc R U . . .
C13 C 0.8602(7) 0.4025(6) 0.4609(5) 0.064(3) Uani 1 1 d . . . . .
C14 C 0.9158(7) 0.4313(6) 0.5286(5) 0.068(3) Uani 1 1 d . . . . .
C15 C 0.9866(7) 0.3940(7) 0.5766(6) 0.074(3) Uani 1 1 d . . . . .
H15 H 1.004477 0.339006 0.567339 0.089 Uiso 1 1 calc R U . . .
C16 C 1.0301(7) 0.4376(7) 0.6372(6) 0.078(3) Uani 1 1 d . . . . .
H16 H 1.078847 0.412961 0.669505 0.094 Uiso 1 1 calc R U . . .
C17 C 1.0031(7) 0.5177(7) 0.6518(6) 0.079(3) Uani 1 1 d . . . . .
H17 H 1.034288 0.546911 0.693852 0.094 Uiso 1 1 calc R U . . .
C18 C 0.9314(7) 0.5559(6) 0.6062(6) 0.073(3) Uani 1 1 d . . . . .
H18 H 0.911348 0.609397 0.617502 0.087 Uiso 1 1 calc R U . . .
C19 C 0.8909(7) 0.5125(7) 0.5436(5) 0.068(3) Uani 1 1 d . . . . .
C20 C 0.8952(7) 0.2036(7) 0.2972(6) 0.074(3) Uani 1 1 d . . . . .
C21 C 0.9381(9) 0.1367(7) 0.3401(7) 0.089(4) Uani 1 1 d . . . . .
H21 H 0.906400 0.104725 0.370236 0.107 Uiso 1 1 calc R U . . .
C22 C 1.0252(10) 0.1174(10) 0.3388(8) 0.106(4) Uani 1 1 d . . . . .
H22 H 1.052759 0.071911 0.367217 0.128 Uiso 1 1 calc R U . . .
C23 C 1.0716(11) 0.1633(11) 0.2969(10) 0.121(5) Uani 1 1 d . . . . .
H23 H 1.131660 0.149618 0.296737 0.145 Uiso 1 1 calc R U . . .
C24 C 1.0341(11) 0.2284(9) 0.2550(9) 0.114(5) Uani 1 1 d . . . . .
H24 H 1.067914 0.260190 0.226603 0.137 Uiso 1 1 calc R U . . .
C25 C 0.9451(9) 0.2483(8) 0.2540(8) 0.104(4) Uani 1 1 d . . . . .
H25 H 0.918403 0.292688 0.223585 0.124 Uiso 1 1 calc R U . . .
C26 C 0.7325(7) 0.1588(6) 0.3449(6) 0.074(3) Uani 1 1 d . . . . .
C27 C 0.6934(7) 0.1785(7) 0.4053(7) 0.085(3) Uani 1 1 d . . . . .
H27 H 0.696014 0.234316 0.422551 0.102 Uiso 1 1 calc R U . . .
C28 C 0.6511(8) 0.1202(8) 0.4410(7) 0.094(4) Uani 1 1 d . . . . .
H28 H 0.623514 0.135988 0.481323 0.113 Uiso 1 1 calc R U . . .
C29 C 0.6490(8) 0.0380(8) 0.4178(8) 0.095(4) Uani 1 1 d . . . . .
H29 H 0.621102 -0.003191 0.442678 0.114 Uiso 1 1 calc R U . . .
C30 C 0.6874(9) 0.0171(7) 0.3587(8) 0.098(4) Uani 1 1 d . . . . .
H30 H 0.685960 -0.039318 0.343042 0.117 Uiso 1 1 calc R U . . .
C31 C 0.7283(8) 0.0751(7) 0.3208(7) 0.093(4) Uani 1 1 d . . . . .
H31 H 0.753301 0.059025 0.279129 0.111 Uiso 1 1 calc R U . . .
C33 C 0.5624(7) 0.4855(6) 0.4232(5) 0.061(2) Uani 1 1 d . . . . .
C34 C 0.5162(7) 0.5243(6) 0.3608(5) 0.071(3) Uani 1 1 d . . . . .
H34 H 0.526577 0.580835 0.350114 0.085 Uiso 1 1 calc R U . . .
C35 C 0.4539(7) 0.4772(6) 0.3143(6) 0.073(3) Uani 1 1 d . . . . .
H35 H 0.419139 0.503110 0.271957 0.088 Uiso 1 1 calc R U . . .
C36 C 0.4397(6) 0.3918(6) 0.3274(5) 0.061(2) Uani 1 1 d . . . . .
C37 C 0.4889(7) 0.3548(6) 0.3920(6) 0.070(3) Uani 1 1 d . . . . .
H37 H 0.480187 0.297881 0.402435 0.084 Uiso 1 1 calc R U . . .
C38 C 0.5499(7) 0.4017(6) 0.4405(5) 0.065(3) Uani 1 1 d . . . . .
C39 C 0.6101(7) 0.3805(6) 0.5105(6) 0.064(3) Uani 1 1 d . . . . .
C40 C 0.6256(8) 0.3101(6) 0.5550(6) 0.073(3) Uani 1 1 d . . . . .
H40 H 0.595986 0.259389 0.539909 0.088 Uiso 1 1 calc R U . . .
C41 C 0.6845(8) 0.3153(6) 0.6208(6) 0.079(3) Uani 1 1 d . . . . .
H41 H 0.694653 0.267917 0.652367 0.095 Uiso 1 1 calc R U . . .
C42 C 0.7301(7) 0.3893(6) 0.6426(6) 0.072(3) Uani 1 1 d . . . . .
H42 H 0.771730 0.390409 0.688119 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7166(7) 0.4606(6) 0.6001(6) 0.070(3) Uani 1 1 d . . . . .
H43 H 0.745979 0.511202 0.616083 0.084 Uiso 1 1 calc R U . . .
C44 C 0.6583(7) 0.4546(5) 0.5337(6) 0.064(3) Uani 1 1 d . . . . .
C45 C 0.4010(8) 0.3530(6) 0.1750(6) 0.074(3) Uani 1 1 d . . . . .
C46 C 0.3457(8) 0.3717(7) 0.1085(6) 0.086(3) Uani 1 1 d . . . . .
H46 H 0.283443 0.372081 0.105596 0.103 Uiso 1 1 calc R U . . .
C47 C 0.3804(10) 0.3896(8) 0.0470(7) 0.101(4) Uani 1 1 d . . . . .
H47 H 0.342185 0.403030 0.001377 0.121 Uiso 1 1 calc R U . . .
C48 C 0.4708(10) 0.3883(8) 0.0503(8) 0.098(4) Uani 1 1 d . . . . .
H48 H 0.493832 0.400792 0.006728 0.117 Uiso 1 1 calc R U . . .
C49 C 0.5279(9) 0.3695(8) 0.1150(7) 0.099(4) Uani 1 1 d . . . . .
H49 H 0.590048 0.369114 0.116876 0.119 Uiso 1 1 calc R U . . .
C50 C 0.4931(9) 0.3513(7) 0.1769(7) 0.090(4) Uani 1 1 d . . . . .
H50 H 0.531721 0.337261 0.222062 0.108 Uiso 1 1 calc R U . . .
C51 C 0.3719(8) 0.2299(6) 0.2891(6) 0.074(3) Uani 1 1 d . . . . .
C52 C 0.3148(8) 0.1965(7) 0.3325(6) 0.083(3) Uani 1 1 d . . . . .
H52 H 0.268863 0.230227 0.344655 0.100 Uiso 1 1 calc R U . . .
C53 C 0.3234(8) 0.1163(8) 0.3580(7) 0.090(4) Uani 1 1 d . . . . .
H53 H 0.282981 0.093917 0.386300 0.108 Uiso 1 1 calc R U . . .
C54 C 0.3921(9) 0.0688(8) 0.3417(7) 0.094(4) Uani 1 1 d . . . . .
H54 H 0.399032 0.013401 0.359863 0.112 Uiso 1 1 calc R U . . .
C55 C 0.4496(10) 0.0985(8) 0.3008(7) 0.100(4) Uani 1 1 d . . . . .
H55 H 0.495238 0.063757 0.289537 0.120 Uiso 1 1 calc R U . . .
C56 C 0.4422(8) 0.1806(7) 0.2748(7) 0.089(3) Uani 1 1 d . . . . .
H56 H 0.484272 0.202613 0.247940 0.106 Uiso 1 1 calc R U . . .
C57 C 0.5946(8) 0.8132(7) 0.4583(6) 0.075(3) Uani 1 1 d . . . . .
C58 C 0.7862(7) 0.8356(7) 0.4922(6) 0.073(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 P1 1.943(4) . ?
S2 P2 1.938(4) . ?
P1 C20 1.781(11) . ?
P1 C11 1.783(9) . ?
P1 C26 1.796(11) . ?
P2 C36 1.773(9) . ?
P2 C51 1.812(10) . ?
P2 C45 1.836(11) . ?
N7 C19 1.412(12) . ?
N7 C8 1.414(11) . ?
N7 C1 1.424(12) . ?
N32 C33 1.396(11) . ?
N32 C2 1.414(11) . ?
N32 C44 1.430(11) . ?
N57 C57 1.163(13) . ?
N58 C58 1.140(12) . ?
C1 C2 1.403(13) . ?
C1 C6 1.404(12) . ?
C2 C3 1.379(12) . ?
C3 C4 1.395(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(13) . ?
C4 C57 1.417(14) . ?
C5 C6 1.373(12) . ?
C5 C58 1.454(14) . ?
C6 H6 0.9500 . ?
C8 C9 1.382(13) . ?
C8 C13 1.439(12) . ?
C9 C10 1.367(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(13) . ?
C12 C13 1.393(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.442(13) . ?
C14 C15 1.400(13) . ?
C14 C19 1.402(13) . ?
C15 C16 1.374(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(13) . ?
C18 H18 0.9500 . ?
C20 C25 1.396(15) . ?
C20 C21 1.420(14) . ?
C21 C22 1.380(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.357(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.359(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.402(18) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.386(14) . ?
C26 C31 1.414(14) . ?
C27 C28 1.374(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.364(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.376(12) . ?
C33 C38 1.406(12) . ?
C34 C35 1.381(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(12) . ?
C35 H35 0.9500 . ?
C36 C37 1.409(13) . ?
C37 C38 1.387(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.471(14) . ?
C39 C40 1.388(12) . ?
C39 C44 1.426(12) . ?
C40 C41 1.366(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.402(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.377(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(13) . ?
C43 H43 0.9500 . ?
C45 C46 1.380(14) . ?
C45 C50 1.411(14) . ?
C46 C47 1.360(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.367(16) . ?
C48 H48 0.9500 . ?
C49 C50 1.369(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.394(14) . ?
C51 C56 1.404(14) . ?
C52 C53 1.369(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.346(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(16) . ?
C55 H55 0.9500 . ?
C56 H56 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
C20 P1 C11 103.6(5) . . ?
C20 P1 C26 107.8(5) . . ?
C11 P1 C26 106.2(5) . . ?
C20 P1 S1 112.6(4) . . ?
C11 P1 S1 114.3(4) . . ?
C26 P1 S1 111.8(4) . . ?
C36 P2 C51 105.0(5) . . ?
C36 P2 C45 101.8(5) . . ?
C51 P2 C45 108.8(5) . . ?
C36 P2 S2 115.2(3) . . ?
C51 P2 S2 112.9(4) . . ?
C45 P2 S2 112.2(4) . . ?
C19 N7 C8 109.3(8) . . ?
C19 N7 C1 127.2(8) . . ?
C8 N7 C1 122.9(9) . . ?
C33 N32 C2 125.9(8) . . ?
C33 N32 C44 110.3(8) . . ?
C2 N32 C44 123.5(8) . . ?
C2 C1 C6 119.8(10) . . ?
C2 C1 N7 121.3(9) . . ?
C6 C1 N7 118.8(10) . . ?
C3 C2 C1 119.6(9) . . ?
C3 C2 N32 118.5(9) . . ?
C1 C2 N32 121.9(9) . . ?
C2 C3 C4 120.5(10) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 C57 117.4(10) . . ?
C5 C4 C57 123.0(9) . . ?
C6 C5 C4 120.3(9) . . ?
C6 C5 C58 119.0(10) . . ?
C4 C5 C58 120.6(9) . . ?
C5 C6 C1 119.9(10) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C9 C8 N7 129.0(9) . . ?
C9 C8 C13 123.3(9) . . ?
N7 C8 C13 107.5(9) . . ?
C10 C9 C8 117.5(10) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
C9 C10 C11 122.4(10) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 117.9(9) . . ?
C12 C11 P1 121.4(8) . . ?
C10 C11 P1 120.7(8) . . ?
C11 C12 C13 123.4(10) . . ?
C11 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C12 C13 C8 115.4(9) . . ?
C12 C13 C14 138.2(10) . . ?
C8 C13 C14 106.4(9) . . ?
C15 C14 C19 119.1(10) . . ?
C15 C14 C13 131.8(10) . . ?
C19 C14 C13 109.1(10) . . ?
C16 C15 C14 119.3(11) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 120.6(11) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 121.6(11) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 117.1(10) . . ?
C19 C18 H18 121.5 . . ?
C17 C18 H18 121.5 . . ?
C18 C19 C14 122.3(10) . . ?
C18 C19 N7 130.0(10) . . ?
C14 C19 N7 107.6(9) . . ?
C25 C20 C21 117.0(11) . . ?
C25 C20 P1 117.8(10) . . ?
C21 C20 P1 125.2(10) . . ?
C22 C21 C20 120.9(13) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.1(15) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.5(16) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 119.7(15) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C20 C25 C24 120.8(14) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C31 117.5(11) . . ?
C27 C26 P1 123.3(8) . . ?
C31 C26 P1 119.1(9) . . ?
C28 C27 C26 122.3(11) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C29 119.5(12) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.2(12) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 122.2(12) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 119.2(12) . . ?
C30 C31 H31 120.4 . . ?
C26 C31 H31 120.4 . . ?
C34 C33 N32 129.3(9) . . ?
C34 C33 C38 123.3(9) . . ?
N32 C33 C38 107.4(8) . . ?
C33 C34 C35 116.9(10) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 H34 121.5 . . ?
C34 C35 C36 122.6(10) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C37 C36 C35 118.2(9) . . ?
C37 C36 P2 123.8(7) . . ?
C35 C36 P2 117.9(8) . . ?
C38 C37 C36 120.0(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C33 118.9(10) . . ?
C37 C38 C39 132.1(9) . . ?
C33 C38 C39 109.0(9) . . ?
C40 C39 C44 119.0(10) . . ?
C40 C39 C38 135.1(9) . . ?
C44 C39 C38 105.8(8) . . ?
C41 C40 C39 118.6(10) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.1(10) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 122.2(11) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C42 116.4(10) . . ?
C44 C43 H43 121.8 . . ?
C42 C43 H43 121.8 . . ?
C43 C44 C39 122.7(9) . . ?
C43 C44 N32 129.7(9) . . ?
C39 C44 N32 107.5(9) . . ?
C46 C45 C50 118.4(11) . . ?
C46 C45 P2 122.2(10) . . ?
C50 C45 P2 119.2(9) . . ?
C47 C46 C45 120.1(12) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.4(13) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C49 C48 C47 121.5(13) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 118.1(13) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C45 121.4(12) . . ?
C49 C50 H50 119.3 . . ?
C45 C50 H50 119.3 . . ?
C52 C51 C56 118.4(10) . . ?
C52 C51 P2 118.5(9) . . ?
C56 C51 P2 122.7(9) . . ?
C53 C52 C51 121.7(12) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 118.5(12) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 122.0(13) . . ?
C55 C54 H54 119.0 . . ?
C53 C54 H54 119.0 . . ?
C54 C55 C56 120.2(13) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 119.1(12) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
N57 C57 C4 175.4(12) . . ?
N58 C58 C5 179.1(13) . . ?

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
C19 N7 C1 C2 -125.1(11) . . . . ?
C8 N7 C1 C2 45.2(13) . . . . ?
C19 N7 C1 C6 57.6(13) . . . . ?
C8 N7 C1 C6 -132.1(10) . . . . ?
C6 C1 C2 C3 6.5(14) . . . . ?
N7 C1 C2 C3 -170.8(8) . . . . ?
C6 C1 C2 N32 -174.4(8) . . . . ?
N7 C1 C2 N32 8.3(14) . . . . ?
C33 N32 C2 C3 53.2(13) . . . . ?
C44 N32 C2 C3 -133.7(9) . . . . ?
C33 N32 C2 C1 -125.8(10) . . . . ?
C44 N32 C2 C1 47.2(13) . . . . ?
C1 C2 C3 C4 -4.8(14) . . . . ?
N32 C2 C3 C4 176.2(9) . . . . ?
C2 C3 C4 C5 -0.4(14) . . . . ?
C2 C3 C4 C57 179.0(9) . . . . ?
C3 C4 C5 C6 3.9(14) . . . . ?
C57 C4 C5 C6 -175.5(10) . . . . ?
C3 C4 C5 C58 -178.4(9) . . . . ?
C57 C4 C5 C58 2.2(15) . . . . ?
C4 C5 C6 C1 -2.1(14) . . . . ?
C58 C5 C6 C1 -179.8(9) . . . . ?
C2 C1 C6 C5 -3.1(14) . . . . ?
N7 C1 C6 C5 174.3(9) . . . . ?
C19 N7 C8 C9 -171.6(10) . . . . ?
C1 N7 C8 C9 16.6(15) . . . . ?
C19 N7 C8 C13 3.1(10) . . . . ?
C1 N7 C8 C13 -168.7(8) . . . . ?
N7 C8 C9 C10 178.7(9) . . . . ?
C13 C8 C9 C10 4.7(15) . . . . ?
C8 C9 C10 C11 -2.3(15) . . . . ?
C9 C10 C11 C12 -0.2(15) . . . . ?
C9 C10 C11 P1 178.0(8) . . . . ?
C20 P1 C11 C12 -43.1(10) . . . . ?
C26 P1 C11 C12 70.3(9) . . . . ?
S1 P1 C11 C12 -165.9(7) . . . . ?
C20 P1 C11 C10 138.7(9) . . . . ?
C26 P1 C11 C10 -107.9(9) . . . . ?
S1 P1 C11 C10 15.9(9) . . . . ?
C10 C11 C12 C13 0.5(15) . . . . ?
P1 C11 C12 C13 -177.8(8) . . . . ?
C11 C12 C13 C8 1.7(15) . . . . ?
C11 C12 C13 C14 -174.8(11) . . . . ?
C9 C8 C13 C12 -4.4(14) . . . . ?
N7 C8 C13 C12 -179.5(8) . . . . ?
C9 C8 C13 C14 173.2(9) . . . . ?
N7 C8 C13 C14 -1.9(10) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C8 C13 C14 C15 -178.4(10) . . . . ?
C12 C13 C14 C19 176.7(12) . . . . ?
C8 C13 C14 C19 0.0(11) . . . . ?
C19 C14 C15 C16 0.0(15) . . . . ?
C13 C14 C15 C16 178.2(10) . . . . ?
C14 C15 C16 C17 1.2(16) . . . . ?
C15 C16 C17 C18 0.4(16) . . . . ?
C16 C17 C18 C19 -3.1(15) . . . . ?
C17 C18 C19 C14 4.3(15) . . . . ?
C17 C18 C19 N7 -179.9(9) . . . . ?
C15 C14 C19 C18 -2.8(15) . . . . ?
C13 C14 C19 C18 178.5(9) . . . . ?
C15 C14 C19 N7 -179.5(9) . . . . ?
C13 C14 C19 N7 1.9(11) . . . . ?
C8 N7 C19 C18 -179.4(10) . . . . ?
C1 N7 C19 C18 -8.1(16) . . . . ?
C8 N7 C19 C14 -3.1(10) . . . . ?
C1 N7 C19 C14 168.2(9) . . . . ?
C11 P1 C20 C25 -75.0(10) . . . . ?
C26 P1 C20 C25 172.7(9) . . . . ?
S1 P1 C20 C25 49.0(10) . . . . ?
C11 P1 C20 C21 105.0(10) . . . . ?
C26 P1 C20 C21 -7.2(11) . . . . ?
S1 P1 C20 C21 -131.0(9) . . . . ?
C25 C20 C21 C22 0.1(17) . . . . ?
P1 C20 C21 C22 180.0(9) . . . . ?
C20 C21 C22 C23 0.9(19) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C21 C20 C25 C24 -1.5(17) . . . . ?
P1 C20 C25 C24 178.6(10) . . . . ?
C23 C24 C25 C20 2(2) . . . . ?
C20 P1 C26 C27 122.7(10) . . . . ?
C11 P1 C26 C27 12.3(11) . . . . ?
S1 P1 C26 C27 -113.0(9) . . . . ?
C20 P1 C26 C31 -59.9(10) . . . . ?
C11 P1 C26 C31 -170.4(9) . . . . ?
S1 P1 C26 C31 64.3(10) . . . . ?
C31 C26 C27 C28 -0.6(18) . . . . ?
P1 C26 C27 C28 176.8(10) . . . . ?
C26 C27 C28 C29 1.8(19) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C29 C30 C31 C26 1.5(19) . . . . ?
C27 C26 C31 C30 -1.1(17) . . . . ?
P1 C26 C31 C30 -178.6(9) . . . . ?
C2 N32 C33 C34 -6.4(16) . . . . ?
C44 N32 C33 C34 179.7(10) . . . . ?
C2 N32 C33 C38 172.0(9) . . . . ?
C44 N32 C33 C38 -1.8(10) . . . . ?
N32 C33 C34 C35 179.1(9) . . . . ?
C38 C33 C34 C35 0.9(15) . . . . ?
C33 C34 C35 C36 -2.7(15) . . . . ?
C34 C35 C36 C37 2.7(15) . . . . ?
C34 C35 C36 P2 -178.7(8) . . . . ?
C51 P2 C36 C37 -9.8(10) . . . . ?
C45 P2 C36 C37 -123.2(9) . . . . ?
S2 P2 C36 C37 115.0(8) . . . . ?
C51 P2 C36 C35 171.6(8) . . . . ?
C45 P2 C36 C35 58.2(9) . . . . ?
S2 P2 C36 C35 -63.6(9) . . . . ?
C35 C36 C37 C38 -0.7(15) . . . . ?
P2 C36 C37 C38 -179.3(7) . . . . ?
C36 C37 C38 C33 -1.0(15) . . . . ?
C36 C37 C38 C39 -179.4(10) . . . . ?
C34 C33 C38 C37 0.9(15) . . . . ?
N32 C33 C38 C37 -177.7(9) . . . . ?
C34 C33 C38 C39 179.7(9) . . . . ?
N32 C33 C38 C39 1.1(11) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C33 C38 C39 C40 178.0(11) . . . . ?
C37 C38 C39 C44 178.5(10) . . . . ?
C33 C38 C39 C44 0.0(11) . . . . ?
C44 C39 C40 C41 2.3(15) . . . . ?
C38 C39 C40 C41 -175.5(11) . . . . ?
C39 C40 C41 C42 -1.6(16) . . . . ?
C40 C41 C42 C43 1.6(17) . . . . ?
C41 C42 C43 C44 -2.4(15) . . . . ?
C42 C43 C44 C39 3.3(15) . . . . ?
C42 C43 C44 N32 178.4(9) . . . . ?
C40 C39 C44 C43 -3.4(15) . . . . ?
C38 C39 C44 C43 175.0(9) . . . . ?
C40 C39 C44 N32 -179.4(9) . . . . ?
C38 C39 C44 N32 -1.0(10) . . . . ?
C33 N32 C44 C43 -173.9(10) . . . . ?
C2 N32 C44 C43 12.1(15) . . . . ?
C33 N32 C44 C39 1.8(10) . . . . ?
C2 N32 C44 C39 -172.2(8) . . . . ?
C36 P2 C45 C46 -137.9(9) . . . . ?
C51 P2 C45 C46 111.6(9) . . . . ?
S2 P2 C45 C46 -14.2(10) . . . . ?
C36 P2 C45 C50 37.3(10) . . . . ?
C51 P2 C45 C50 -73.1(10) . . . . ?
S2 P2 C45 C50 161.1(8) . . . . ?
C50 C45 C46 C47 -1.3(17) . . . . ?
P2 C45 C46 C47 174.0(9) . . . . ?
C45 C46 C47 C48 0.7(19) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C48 C49 C50 0(2) . . . . ?
C48 C49 C50 C45 -1.0(19) . . . . ?
C46 C45 C50 C49 1.5(17) . . . . ?
P2 C45 C50 C49 -174.0(10) . . . . ?
C36 P2 C51 C52 97.9(9) . . . . ?
C45 P2 C51 C52 -153.7(9) . . . . ?
S2 P2 C51 C52 -28.4(10) . . . . ?
C36 P2 C51 C56 -75.2(10) . . . . ?
C45 P2 C51 C56 33.2(11) . . . . ?
S2 P2 C51 C56 158.5(8) . . . . ?
C56 C51 C52 C53 -3.3(17) . . . . ?
P2 C51 C52 C53 -176.7(9) . . . . ?
C51 C52 C53 C54 1.9(18) . . . . ?
C52 C53 C54 C55 -1.0(18) . . . . ?
C53 C54 C55 C56 1.6(19) . . . . ?
C54 C55 C56 C51 -2.9(18) . . . . ?
C52 C51 C56 C55 3.7(16) . . . . ?
P2 C51 C56 C55 176.9(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_preparation       Luminescent
