# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_comp_1
_database_code_depnum_ccdc_archive 'CCDC 2103008'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-24
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N4 P2'
_chemical_formula_sum            'C36 H32 N4 P2'
_chemical_formula_weight         582.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         C22H24N2P2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.9408(5)
_cell_length_b                   9.5762(5)
_cell_length_c                   10.2682(6)
_cell_angle_alpha                62.279(5)
_cell_angle_beta                 74.450(5)
_cell_angle_gamma                81.103(4)
_cell_volume                     749.30(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5477
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2590
_cell_measurement_theta_min      2.2900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6241
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00  36.00  258
  2  ω    -73.00  53.00   0.50   10.00    --  -20.00   0.00-180.00  252
  3  ω    -76.50 -11.00   0.50   10.00    --  -20.00 -72.00-180.00  131
  4  ω    -58.50  19.00   0.50   10.00    --  -20.00 -72.00-108.00  155
  5  ω    -31.00  -1.00   0.50   10.00    --  -20.00 -72.00 -36.00   60
  6  ω   -110.00 -94.00   0.50   10.00    --  -20.00   0.00  36.00   32
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0038209000
_diffrn_orient_matrix_UB_12      0.0771225000
_diffrn_orient_matrix_UB_13      -0.0594353000
_diffrn_orient_matrix_UB_21      -0.0310825000
_diffrn_orient_matrix_UB_22      0.0299292000
_diffrn_orient_matrix_UB_23      0.0536569000
_diffrn_orient_matrix_UB_31      0.0762153000
_diffrn_orient_matrix_UB_32      0.0128937000
_diffrn_orient_matrix_UB_33      -0.0005124000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2394
_reflns_number_total             2628
_reflns_odcompleteness_completeness 89.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.99
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.105
_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)+(0.0373P)²+0.3626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C4(H4), C5(H5), C3(H3), C18(H18), C17(H17), C11(H11), C8(H8),
 C10(H10), C9(H9), C14(H14), C12(H12), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.61564(5) 0.82786(5) 0.24135(5) 0.02004(15) Uani 1 1 d . . . . .
N2 N 0.75760(15) 0.61136(17) 0.14093(16) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.8378 0.6659 0.1227 0.030 Uiso 1 1 calc R . . . .
N1 N 0.94770(16) 0.32840(17) -0.00494(16) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.6807(2) 0.2707(2) 0.1016(2) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.5969 0.2066 0.1254 0.033 Uiso 1 1 calc R . . . .
C13 C 0.40521(18) 0.85704(19) 0.30337(19) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.78088(18) 0.49053(19) 0.10174(17) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.60612(18) 0.6536(2) 0.21133(19) 0.0227(4) Uani 1 1 d . . . . .
H6A H 0.5671 0.5633 0.3096 0.027 Uiso 1 1 calc R . . . .
H6B H 0.5324 0.6771 0.1463 0.027 Uiso 1 1 calc R . . . .
C5 C 0.8281(2) 0.2396(2) 0.0323(2) 0.0293(4) Uani 1 1 d . . . . .
H5 H 0.8448 0.1516 0.0104 0.035 Uiso 1 1 calc R . . . .
C3 C 0.65784(19) 0.3964(2) 0.13536(19) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.5568 0.4198 0.1823 0.027 Uiso 1 1 calc R . . . .
C18 C 0.32246(19) 0.7960(2) 0.4532(2) 0.0247(4) Uani 1 1 d . . . . .
H18 H 0.3759 0.7372 0.5322 0.030 Uiso 1 1 calc R . . . .
C17 C 0.1630(2) 0.8203(2) 0.4879(2) 0.0303(4) Uani 1 1 d . . . . .
H17 H 0.1079 0.7784 0.5904 0.036 Uiso 1 1 calc R . . . .
C11 C 0.7983(2) 0.5348(2) 0.6115(2) 0.0345(4) Uani 1 1 d . . . . .
H11 H 0.8448 0.4319 0.6522 0.041 Uiso 1 1 calc R . . . .
C8 C 0.66616(19) 0.8356(2) 0.4921(2) 0.0252(4) Uani 1 1 d . . . . .
H8 H 0.6231 0.9401 0.4504 0.030 Uiso 1 1 calc R . . . .
C10 C 0.7798(2) 0.6276(2) 0.6853(2) 0.0349(5) Uani 1 1 d . . . . .
H10 H 0.8124 0.5877 0.7774 0.042 Uiso 1 1 calc R . . . .
C1 C 0.92974(17) 0.45339(18) 0.02559(17) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.7142(2) 0.7779(2) 0.6258(2) 0.0307(4) Uani 1 1 d . . . . .
H9 H 0.7021 0.8416 0.6767 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3237(2) 0.9438(2) 0.1908(2) 0.0283(4) Uani 1 1 d . . . . .
H14 H 0.3784 0.9876 0.0881 0.034 Uiso 1 1 calc R . . . .
C7 C 0.68029(17) 0.74210(19) 0.41793(18) 0.0203(4) Uani 1 1 d . . . . .
C12 C 0.7491(2) 0.5916(2) 0.4783(2) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.7625 0.5275 0.4277 0.033 Uiso 1 1 calc R . . . .
C16 C 0.0834(2) 0.9052(2) 0.3743(2) 0.0327(4) Uani 1 1 d . . . . .
H16 H -0.0262 0.9205 0.3987 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1636(2) 0.9676(2) 0.2257(2) 0.0333(4) Uani 1 1 d . . . . .
H15 H 0.1095 1.0267 0.1473 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C13 1.8395(16) . ?
P1 C6 1.8502(17) . ?
P1 C7 1.8237(17) . ?
N2 H2 0.8800 . ?
N2 C2 1.363(2) . ?
N2 C6 1.449(2) . ?
N1 C5 1.331(2) . ?
N1 C1 1.349(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(2) . ?
C4 C3 1.374(2) . ?
C13 C18 1.394(2) . ?
C13 C14 1.389(2) . ?
C2 C3 1.398(2) . ?
C2 C1 1.437(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(3) . ?
C11 C12 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(3) . ?
C8 C7 1.396(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.379(3) . ?
C1 C1 1.486(3) 2_765 ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.390(2) . ?
C7 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.377(3) . ?
C15 H15 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
C13 P1 C6 96.99(7) . . ?
C7 P1 C13 102.42(7) . . ?
C7 P1 C6 102.93(8) . . ?
C2 N2 H2 118.7 . . ?
C2 N2 C6 122.60(14) . . ?
C6 N2 H2 118.7 . . ?
C5 N1 C1 120.84(14) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.52(16) . . ?
C18 C13 P1 125.01(13) . . ?
C14 C13 P1 116.69(12) . . ?
C14 C13 C18 118.28(15) . . ?
N2 C2 C3 120.37(14) . . ?
N2 C2 C1 122.56(14) . . ?
C3 C2 C1 117.07(14) . . ?
P1 C6 H6A 109.4 . . ?
P1 C6 H6B 109.4 . . ?
N2 C6 P1 111.04(11) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C5 C4 122.41(16) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C4 C3 C2 121.03(15) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.52(17) . . ?
C17 C18 H18 119.7 . . ?
C18 C17 H17 119.8 . . ?
C16 C17 C18 120.46(17) . . ?
C16 C17 H17 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.11(18) . . ?
C12 C11 H11 119.9 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.65(16) . . ?
C7 C8 H8 119.7 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.22(18) . . ?
C9 C10 H10 119.9 . . ?
N1 C1 C2 120.08(14) . . ?
N1 C1 C1 115.99(17) . 2_765 ?
C2 C1 C1 123.92(17) . 2_765 ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.90(17) . . ?
C10 C9 H9 120.0 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.13(17) . . ?
C15 C14 H14 119.4 . . ?
C8 C7 P1 117.88(13) . . ?
C12 C7 P1 123.42(13) . . ?
C12 C7 C8 118.63(16) . . ?
C11 C12 C7 120.43(17) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.76(16) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.84(17) . . ?
C16 C15 H15 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C13 C18 C17 -177.77(13) . . . . ?
P1 C13 C14 C15 177.66(14) . . . . ?
P1 C7 C12 C11 178.76(13) . . . . ?
N2 C2 C3 C4 -177.59(16) . . . . ?
N2 C2 C1 N1 177.24(15) . . . . ?
N2 C2 C1 C1 -3.5(3) . . . 2_765 ?
C13 P1 C6 N2 172.41(12) . . . . ?
C13 P1 C7 C8 -65.36(14) . . . . ?
C13 P1 C7 C12 117.71(14) . . . . ?
C13 C18 C17 C16 0.2(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C2 N2 C6 P1 -177.56(13) . . . . ?
C6 P1 C13 C18 93.87(15) . . . . ?
C6 P1 C13 C14 -84.58(14) . . . . ?
C6 P1 C7 C8 -165.63(13) . . . . ?
C6 P1 C7 C12 17.43(16) . . . . ?
C6 N2 C2 C3 -3.1(2) . . . . ?
C6 N2 C2 C1 177.02(15) . . . . ?
C5 N1 C1 C2 1.2(2) . . . . ?
C5 N1 C1 C1 -178.14(17) . . . 2_765 ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C3 C4 C5 N1 -1.1(3) . . . . ?
C3 C2 C1 N1 -2.7(2) . . . . ?
C3 C2 C1 C1 176.59(18) . . . 2_765 ?
C18 C13 C14 C15 -0.9(3) . . . . ?
C18 C17 C16 C15 -0.7(3) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
C1 N1 C5 C4 0.8(3) . . . . ?
C1 C2 C3 C4 2.3(2) . . . . ?
C9 C8 C7 P1 -179.48(13) . . . . ?
C9 C8 C7 C12 -2.4(2) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C7 P1 C13 C18 -11.07(16) . . . . ?
C7 P1 C13 C14 170.48(13) . . . . ?
C7 P1 C6 N2 -83.08(13) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C12 C11 C10 C9 -0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.788
####################################################################### 
# 
# 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_comp_2
_database_code_depnum_ccdc_archive 'CCDC 2103009'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N4 O2 P2'
_chemical_formula_sum            'C36 H32 N4 O2 P2'
_chemical_formula_weight         614.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.2473(6)
_cell_length_b                   14.8930(5)
_cell_length_c                   10.3914(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.335(3)
_cell_angle_gamma                90
_cell_volume                     2978.64(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9026
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.7450
_cell_measurement_theta_min      2.1440
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49714
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.116
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-108.00  360
  2  ω    -59.50   4.50   0.50   10.00    --  -20.00 -72.00-180.00  128
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088171000
_diffrn_orient_matrix_UB_12      -0.0170772000
_diffrn_orient_matrix_UB_13      -0.0616820000
_diffrn_orient_matrix_UB_21      -0.0356867000
_diffrn_orient_matrix_UB_22      0.0073559000
_diffrn_orient_matrix_UB_23      0.0129603000
_diffrn_orient_matrix_UB_31      0.0025442000
_diffrn_orient_matrix_UB_32      0.0438590000
_diffrn_orient_matrix_UB_33      -0.0261864000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5115
_reflns_number_total             6484
_reflns_odcompleteness_completeness 89.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.030
_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)+(0.0468P)²+1.6468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1237
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 N4(H4), N3(H3), C8(H8), C5(H5), C10(H10), C9(H9), C4(H4A), C17(H17), C3(H3A),
 C32(H32), C15(H15), C36(H36), C16(H16), C21(H21), C35(H35), C14(H14), C19(H19),
  C23(H23), C13(H13), C22(H22), C20(H20), C33(H33), C34(H34), C29(H29),
 C30(H30), C27(H27), C28(H28), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.56771(3) 0.72133(3) 0.30038(5) 0.02205(14) Uani 1 1 d . . . . .
P1 P 0.92646(3) 0.39060(3) 0.80804(5) 0.02363(14) Uani 1 1 d . . . . .
O2 O 0.56485(8) 0.66342(10) 0.18384(14) 0.0297(4) Uani 1 1 d . . . . .
O1 O 0.94477(8) 0.48564(9) 0.83465(16) 0.0341(4) Uani 1 1 d . . . . .
N2 N 0.70815(9) 0.42156(11) 0.64464(17) 0.0240(4) Uani 1 1 d . . . . .
N4 N 0.63041(9) 0.60434(11) 0.45729(17) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.6642 0.6150 0.4028 0.027 Uiso 1 1 calc R . . . .
N1 N 0.75412(9) 0.55481(11) 0.36875(17) 0.0245(4) Uani 1 1 d . . . . .
N3 N 0.84317(9) 0.41407(12) 0.60641(17) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.8092 0.4105 0.6626 0.034 Uiso 1 1 calc R . . . .
C7 C 0.63904(10) 0.53764(12) 0.54601(19) 0.0188(4) Uani 1 1 d . . . . .
C6 C 0.70220(10) 0.48729(12) 0.55600(19) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.76367(10) 0.50142(12) 0.47190(19) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.83061(10) 0.46102(12) 0.49548(19) 0.0211(4) Uani 1 1 d . . . . .
C8 C 0.58537(10) 0.51576(13) 0.6317(2) 0.0221(4) Uani 1 1 d . . . . .
H8 H 0.5431 0.5486 0.6291 0.027 Uiso 1 1 calc R . . . .
C5 C 0.80535(12) 0.56816(14) 0.2846(2) 0.0292(5) Uani 1 1 d . . . . .
H5 H 0.7974 0.6078 0.2143 0.035 Uiso 1 1 calc R . . . .
C24 C 0.56817(10) 0.65825(13) 0.4490(2) 0.0219(4) Uani 1 1 d . . . . .
H24A H 0.5663 0.7000 0.5230 0.026 Uiso 1 1 calc R . . . .
H24B H 0.5267 0.6189 0.4523 0.026 Uiso 1 1 calc R . . . .
C10 C 0.65589(11) 0.40177(14) 0.7231(2) 0.0277(5) Uani 1 1 d . . . . .
H10 H 0.6619 0.3547 0.7838 0.033 Uiso 1 1 calc R . . . .
C9 C 0.59343(11) 0.44711(13) 0.7196(2) 0.0248(4) Uani 1 1 d . . . . .
H9 H 0.5568 0.4314 0.7763 0.030 Uiso 1 1 calc R . . . .
C4 C 0.86914(11) 0.52685(14) 0.2955(2) 0.0281(5) Uani 1 1 d . . . . .
H4A H 0.9037 0.5352 0.2317 0.034 Uiso 1 1 calc R . . . .
C17 C 0.99943(11) 0.22594(14) 0.8097(2) 0.0285(5) Uani 1 1 d . . . . .
H17 H 0.9706 0.2073 0.7402 0.034 Uiso 1 1 calc R . . . .
C3 C 0.88158(11) 0.47315(14) 0.4012(2) 0.0259(5) Uani 1 1 d . . . . .
H3A H 0.9252 0.4440 0.4103 0.031 Uiso 1 1 calc R . . . .
C12 C 0.99268(10) 0.31267(13) 0.8589(2) 0.0243(4) Uani 1 1 d . . . . .
C18 C 0.85014(11) 0.35447(13) 0.8943(2) 0.0251(5) Uani 1 1 d . . . . .
C31 C 0.49496(10) 0.79839(13) 0.3071(2) 0.0241(4) Uani 1 1 d . . . . .
C32 C 0.48466(11) 0.86005(14) 0.4066(2) 0.0302(5) Uani 1 1 d . . . . .
H32 H 0.5120 0.8564 0.4829 0.036 Uiso 1 1 calc R . . . .
C15 C 1.08871(12) 0.19430(16) 0.9640(2) 0.0374(6) Uani 1 1 d . . . . .
H15 H 1.1213 0.1538 1.0009 0.045 Uiso 1 1 calc R . . . .
C36 C 0.45199(11) 0.80208(15) 0.1995(2) 0.0285(5) Uani 1 1 d . . . . .
H36 H 0.4566 0.7584 0.1335 0.034 Uiso 1 1 calc R . . . .
C16 C 1.04768(12) 0.16663(15) 0.8613(2) 0.0348(5) Uani 1 1 d . . . . .
H16 H 1.0525 0.1079 0.8268 0.042 Uiso 1 1 calc R . . . .
C11 C 0.90818(11) 0.36976(16) 0.6385(2) 0.0303(5) Uani 1 1 d . . . . .
H11A H 0.9462 0.3939 0.5848 0.036 Uiso 1 1 calc R . . . .
H11B H 0.9043 0.3044 0.6225 0.036 Uiso 1 1 calc R . . . .
C21 C 0.73841(13) 0.29786(17) 1.0408(3) 0.0401(6) Uani 1 1 d . . . . .
H21 H 0.6997 0.2788 1.0902 0.048 Uiso 1 1 calc R . . . .
C35 C 0.40228(11) 0.86941(16) 0.1879(3) 0.0363(6) Uani 1 1 d . . . . .
H35 H 0.3735 0.8721 0.1135 0.044 Uiso 1 1 calc R . . . .
C25 C 0.64641(11) 0.78722(13) 0.3061(2) 0.0253(5) Uani 1 1 d . . . . .
C14 C 1.08277(12) 0.27960(17) 1.0129(2) 0.0365(6) Uani 1 1 d . . . . .
H14 H 1.1116 0.2977 1.0828 0.044 Uiso 1 1 calc R . . . .
C19 C 0.81583(12) 0.27490(14) 0.8643(2) 0.0313(5) Uani 1 1 d . . . . .
H19 H 0.8305 0.2396 0.7933 0.038 Uiso 1 1 calc R . . . .
C23 C 0.82803(12) 0.40459(16) 0.9986(2) 0.0346(5) Uani 1 1 d . . . . .
H23 H 0.8512 0.4590 1.0198 0.042 Uiso 1 1 calc R . . . .
C13 C 1.03515(11) 0.33954(15) 0.9611(2) 0.0300(5) Uani 1 1 d . . . . .
H13 H 1.0315 0.3986 0.9950 0.036 Uiso 1 1 calc R . . . .
C22 C 0.77265(13) 0.37614(17) 1.0720(3) 0.0419(6) Uani 1 1 d . . . . .
H22 H 0.7582 0.4106 1.1440 0.050 Uiso 1 1 calc R . . . .
C20 C 0.76031(12) 0.24742(15) 0.9382(3) 0.0359(6) Uani 1 1 d . . . . .
H20 H 0.7370 0.1930 0.9178 0.043 Uiso 1 1 calc R . . . .
C33 C 0.43452(12) 0.92661(15) 0.3940(3) 0.0378(6) Uani 1 1 d . . . . .
H33 H 0.4276 0.9685 0.4617 0.045 Uiso 1 1 calc R . . . .
C34 C 0.39477(12) 0.93200(16) 0.2837(3) 0.0393(6) Uani 1 1 d . . . . .
H34 H 0.3620 0.9793 0.2738 0.047 Uiso 1 1 calc R . . . .
C29 C 0.75649(13) 0.82163(19) 0.2101(3) 0.0491(7) Uani 1 1 d . . . . .
H29 H 0.7898 0.8110 0.1447 0.059 Uiso 1 1 calc R . . . .
C30 C 0.69508(12) 0.77255(16) 0.2113(2) 0.0357(5) Uani 1 1 d . . . . .
H30 H 0.6866 0.7287 0.1466 0.043 Uiso 1 1 calc R . . . .
C27 C 0.72162(13) 0.89962(17) 0.3986(3) 0.0456(7) Uani 1 1 d . . . . .
H27 H 0.7308 0.9432 0.4632 0.055 Uiso 1 1 calc R . . . .
C28 C 0.76925(13) 0.88536(18) 0.3027(3) 0.0492(8) Uani 1 1 d . . . . .
H28 H 0.8109 0.9195 0.3006 0.059 Uiso 1 1 calc R . . . .
C26 C 0.66015(12) 0.85062(15) 0.4016(2) 0.0362(6) Uani 1 1 d . . . . .
H26 H 0.6276 0.8603 0.4686 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O2 1.4876(15) . ?
P2 C24 1.808(2) . ?
P2 C31 1.812(2) . ?
P2 C25 1.806(2) . ?
P1 O1 1.4842(15) . ?
P1 C12 1.801(2) . ?
P1 C18 1.807(2) . ?
P1 C11 1.821(2) . ?
N2 C6 1.349(2) . ?
N2 C10 1.332(3) . ?
N4 C7 1.365(2) . ?
N4 C24 1.444(2) . ?
N1 C1 1.346(2) . ?
N1 C5 1.337(3) . ?
N3 C2 1.369(3) . ?
N3 C11 1.452(3) . ?
C7 C6 1.432(3) . ?
C7 C8 1.406(3) . ?
C6 C1 1.490(3) . ?
C1 C2 1.442(3) . ?
C2 C3 1.402(3) . ?
C8 C9 1.379(3) . ?
C5 C4 1.377(3) . ?
C10 C9 1.379(3) . ?
C4 C3 1.379(3) . ?
C17 C12 1.395(3) . ?
C17 C16 1.387(3) . ?
C12 C13 1.395(3) . ?
C18 C19 1.391(3) . ?
C18 C23 1.385(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.388(3) . ?
C32 C33 1.389(3) . ?
C15 C16 1.386(3) . ?
C15 C14 1.373(3) . ?
C36 C35 1.391(3) . ?
C21 C22 1.377(4) . ?
C21 C20 1.373(4) . ?
C35 C34 1.372(4) . ?
C25 C30 1.381(3) . ?
C25 C26 1.394(3) . ?
C14 C13 1.386(3) . ?
C19 C20 1.382(3) . ?
C23 C22 1.381(3) . ?
C33 C34 1.377(4) . ?
C29 C30 1.390(3) . ?
C29 C28 1.373(4) . ?
C27 C28 1.374(4) . ?
C27 C26 1.391(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P2 C24 113.22(9) . . ?
O2 P2 C31 111.95(9) . . ?
O2 P2 C25 111.66(10) . . ?
C24 P2 C31 107.22(10) . . ?
C25 P2 C24 104.73(9) . . ?
C25 P2 C31 107.63(9) . . ?
O1 P1 C12 113.15(9) . . ?
O1 P1 C18 112.60(10) . . ?
O1 P1 C11 112.78(10) . . ?
C12 P1 C18 103.80(9) . . ?
C12 P1 C11 107.84(10) . . ?
C18 P1 C11 106.02(10) . . ?
C10 N2 C6 121.16(18) . . ?
C7 N4 C24 122.85(17) . . ?
C5 N1 C1 120.73(18) . . ?
C2 N3 C11 125.01(18) . . ?
N4 C7 C6 122.01(18) . . ?
N4 C7 C8 120.65(17) . . ?
C8 C7 C6 117.34(17) . . ?
N2 C6 C7 119.90(18) . . ?
N2 C6 C1 116.01(17) . . ?
C7 C6 C1 124.09(17) . . ?
N1 C1 C6 116.44(16) . . ?
N1 C1 C2 119.96(18) . . ?
C2 C1 C6 123.60(17) . . ?
N3 C2 C1 120.64(18) . . ?
N3 C2 C3 122.25(18) . . ?
C3 C2 C1 117.10(18) . . ?
C9 C8 C7 120.73(18) . . ?
N1 C5 C4 122.7(2) . . ?
N4 C24 P2 109.86(14) . . ?
N2 C10 C9 122.47(19) . . ?
C10 C9 C8 118.4(2) . . ?
C5 C4 C3 118.4(2) . . ?
C16 C17 C12 120.8(2) . . ?
C4 C3 C2 120.85(19) . . ?
C17 C12 P1 123.82(16) . . ?
C13 C12 P1 116.68(16) . . ?
C13 C12 C17 119.26(19) . . ?
C19 C18 P1 121.92(17) . . ?
C23 C18 P1 118.81(17) . . ?
C23 C18 C19 119.1(2) . . ?
C32 C31 P2 123.89(16) . . ?
C36 C31 P2 116.80(17) . . ?
C36 C31 C32 118.91(19) . . ?
C33 C32 C31 120.0(2) . . ?
C14 C15 C16 120.8(2) . . ?
C31 C36 C35 120.3(2) . . ?
C15 C16 C17 119.0(2) . . ?
N3 C11 P1 107.85(15) . . ?
C20 C21 C22 119.8(2) . . ?
C34 C35 C36 120.2(2) . . ?
C30 C25 P2 117.58(18) . . ?
C30 C25 C26 119.2(2) . . ?
C26 C25 P2 123.18(17) . . ?
C15 C14 C13 120.6(2) . . ?
C20 C19 C18 119.7(2) . . ?
C22 C23 C18 120.6(2) . . ?
C14 C13 C12 119.6(2) . . ?
C21 C22 C23 120.0(2) . . ?
C21 C20 C19 120.8(2) . . ?
C34 C33 C32 120.2(2) . . ?
C35 C34 C33 120.3(2) . . ?
C28 C29 C30 120.4(3) . . ?
C25 C30 C29 120.3(2) . . ?
C28 C27 C26 120.4(3) . . ?
C27 C28 C29 119.9(2) . . ?
C27 C26 C25 119.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.745
####################################################################### 
# 
# 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_comp-6-CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 2103013'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_comp-6-CH2Cl2       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01282 Ang.  
RESPONSE: This alert is due to weak diffracting nature of the crystal. 
We have tried with several attempts to grow a better single crystals in same 
solvent and all yielded serious problems due to weak diffraction and disorder 
in the atom positions. This structure is reported in order to support 
the significance of this compound which shows significant changes in presences 
of the solvent molecules. However this is the best 
data we got using Cu Ka radiation source. 
;
# end Validation Reply Form
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 B2 F4 N4 P2 S2, C H2 Cl2'
_chemical_formula_sum            'C37 H32 B2 Cl2 F4 N4 P2 S2'
_chemical_formula_weight         827.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3602(7)
_cell_length_b                   13.5014(9)
_cell_length_c                   16.0901(16)
_cell_angle_alpha                108.010(7)
_cell_angle_beta                 103.978(7)
_cell_angle_gamma                92.449(6)
_cell_volume                     1861.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4453
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.5100
_cell_measurement_theta_min      3.0480
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    3.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.1046
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23924
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.979
_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   -164.00 -11.00   1.00   16.00    -- -101.00   0.00-180.00  153
  2  ω   -122.00  40.00   1.00   16.00    --  -32.00   0.00  36.00  162
  3  ω   -135.00 -11.00   1.00   16.00    -- -101.00  72.00 -36.00  124
  4  ω   -106.00 -22.00   1.00   16.00    -- -101.00  72.00 144.00   84
  5  ω   -100.00 -23.00   1.00   16.00    -- -101.00  72.00  36.00   77
  6  ω   -180.00 -89.00   1.00   16.00    -- -101.00 -72.00   0.00   91
  7  ω    -97.00 -21.00   1.00   16.00    -- -101.00  72.00-180.00   76
  8  ω    -66.00 -12.00   1.00   16.00    --  -32.00  72.00-108.00   54
  9  ω   -122.00 -33.00   1.00   16.00    -- -101.00  43.00 -36.00   89
 10  ω    -95.00 -15.00   1.00   16.00    -- -101.00  72.00  72.00   80
 11  ω    -64.00 -14.00   1.00   16.00    --  -32.00  72.00  72.00   50
 12  ω   -113.00 -80.00   1.00   16.00    -- -101.00  72.00-108.00   33
 13  ω   -100.00 -29.00   1.00   16.00    -- -101.00  72.00 108.00   71
 14  ω   -106.00 -76.00   1.00   16.00    -- -101.00  72.00 -72.00   30
 15  ω   -107.00 -77.00   1.00   16.00    -- -101.00  72.00   0.00   30
 16  ω   -106.00 -76.00   1.00   16.00    -- -101.00  72.00-144.00   30
 17  ω   -191.00 -67.00   1.00   16.00    -- -101.00 -72.00  72.00  124
 18  ω   -191.00 -67.00   1.00   16.00    -- -101.00 -72.00 144.00  124
 19  ω   -191.00 -67.00   1.00   16.00    -- -101.00 -72.00-144.00  124
 20  ω   -122.00  58.00   1.00   16.00    --  -32.00   0.00 -36.00  180
 21  ω   -191.00-104.00   1.00   16.00    -- -101.00 -72.00 -36.00   87
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0937631000
_diffrn_orient_matrix_UB_12      -0.1087619000
_diffrn_orient_matrix_UB_13      -0.0427337000
_diffrn_orient_matrix_UB_21      -0.0136976000
_diffrn_orient_matrix_UB_22      0.0030684000
_diffrn_orient_matrix_UB_23      0.0942479000
_diffrn_orient_matrix_UB_31      -0.1423414000
_diffrn_orient_matrix_UB_32      0.0528596000
_diffrn_orient_matrix_UB_33      -0.0145822000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4256
_reflns_number_total             6771
_reflns_odcompleteness_completeness 96.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.83
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.1065
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1744P)²+5.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2824
_refine_ls_wR_factor_ref         0.3303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C24(H24A,H24B), C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C4(H4), C15(H15), C19(H19), C23(H23), C8(H8), C10(H10),
 C9(H9), C14(H14), C5(H5), C20(H20), C21(H21), C26(H26), C32(H32), C16(H16),
 C35(H35), C34(H34), C33(H33), C13(H13), C30(H30), C22(H22), C36(H36), C29(H29),
  C27(H27), C28(H28)
;
_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 0.76322(19) 0.53775(14) 0.71816(12) 0.0365(4) Uani 1 1 d . . . . .
S1 S 0.8140(2) 0.41211(15) 0.74810(14) 0.0453(5) Uani 1 1 d . . . . .
P2 P 0.3095(2) 0.07475(15) 0.77649(14) 0.0422(5) Uani 1 1 d . . . . .
S2 S 0.5069(2) 0.04241(18) 0.82751(16) 0.0560(6) Uani 1 1 d . . . . .
F2 F 0.1107(4) 0.1006(3) 0.4691(3) 0.0461(10) Uani 1 1 d . . . . .
F4 F 0.5190(5) 0.2712(4) 0.4229(3) 0.0499(11) Uani 1 1 d . . . . .
Cl1 Cl 0.9900(4) 0.2515(4) 0.9791(3) 0.1186(13) Uani 1 1 d . . . . .
F3 F 0.7536(5) 0.3257(3) 0.5132(3) 0.0502(11) Uani 1 1 d . . . . .
F1 F 0.0391(4) 0.1445(3) 0.6000(3) 0.0498(11) Uani 1 1 d . . . . .
Cl2 Cl 0.7493(6) 0.3759(4) 0.9890(3) 0.1458(18) Uani 1 1 d . . . . .
N3 N 0.5518(6) 0.4030(4) 0.5682(4) 0.0358(13) Uani 1 1 d . . . . .
N2 N 0.5863(6) 0.2164(4) 0.5522(4) 0.0336(12) Uani 1 1 d . . . . .
N4 N 0.2835(6) 0.0944(4) 0.6063(4) 0.0380(13) Uani 1 1 d . . . . .
N1 N 0.2211(6) 0.2633(4) 0.5823(4) 0.0355(13) Uani 1 1 d . . . . .
C2 C 0.4173(7) 0.3874(5) 0.5849(5) 0.0337(14) Uani 1 1 d . . . . .
C11 C 0.6387(8) 0.5056(5) 0.6013(5) 0.0405(16) Uani 1 1 d . . . . .
H11A H 0.5705 0.5596 0.6009 0.049 Uiso 1 1 calc R . . . .
H11B H 0.6997 0.5085 0.5595 0.049 Uiso 1 1 calc R . . . .
C3 C 0.3295(8) 0.4683(5) 0.6102(5) 0.0374(15) Uani 1 1 d . . . . .
H3 H 0.3671 0.5393 0.6227 0.045 Uiso 1 1 calc R . . . .
C17 C 0.6778(9) 0.6082(6) 0.8785(5) 0.0469(18) Uani 1 1 d . . . . .
H17 H 0.7184 0.5492 0.8904 0.056 Uiso 1 1 calc R . . . .
C18 C 0.9200(8) 0.6209(5) 0.7168(5) 0.0374(15) Uani 1 1 d . . . . .
C4 C 0.1905(8) 0.4439(6) 0.6164(5) 0.0403(16) Uani 1 1 d . . . . .
H4 H 0.1304 0.4982 0.6312 0.048 Uiso 1 1 calc R . . . .
C1 C 0.3611(7) 0.2845(5) 0.5756(4) 0.0309(14) Uani 1 1 d . . . . .
C15 C 0.5663(9) 0.7634(7) 0.9276(6) 0.055(2) Uani 1 1 d . . . . .
H15 H 0.5294 0.8109 0.9724 0.066 Uiso 1 1 calc R . . . .
C7 C 0.4222(7) 0.1150(5) 0.5980(5) 0.0340(14) Uani 1 1 d . . . . .
C19 C 1.0524(7) 0.6299(6) 0.7797(5) 0.0393(16) Uani 1 1 d . . . . .
H19 H 1.0584 0.5945 0.8229 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6781(8) 0.6250(6) 0.7976(5) 0.0394(16) Uani 1 1 d . . . . .
C23 C 0.9128(9) 0.6727(7) 0.6538(6) 0.051(2) Uani 1 1 d . . . . .
H23 H 0.8218 0.6678 0.6100 0.061 Uiso 1 1 calc R . . . .
C8 C 0.5379(8) 0.0553(5) 0.6157(5) 0.0398(16) Uani 1 1 d . . . . .
H8 H 0.5234 0.0007 0.6396 0.048 Uiso 1 1 calc R . . . .
C6 C 0.4541(7) 0.2013(5) 0.5711(5) 0.0334(14) Uani 1 1 d . . . . .
C10 C 0.6915(8) 0.1547(6) 0.5651(5) 0.0418(17) Uani 1 1 d . . . . .
H10 H 0.7820 0.1660 0.5506 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2499(8) 0.0197(5) 0.6508(5) 0.0414(17) Uani 1 1 d . . . . .
H24A H 0.2998 -0.0432 0.6308 0.050 Uiso 1 1 calc R . . . .
H24B H 0.1416 -0.0030 0.6310 0.050 Uiso 1 1 calc R . . . .
C9 C 0.6703(8) 0.0744(6) 0.5994(5) 0.0411(16) Uani 1 1 d . . . . .
H9 H 0.7476 0.0332 0.6114 0.049 Uiso 1 1 calc R . . . .
C14 C 0.5656(9) 0.7833(7) 0.8474(6) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.5273 0.8438 0.8372 0.064 Uiso 1 1 calc R . . . .
C5 C 0.1357(8) 0.3415(6) 0.6016(5) 0.0422(17) Uani 1 1 d . . . . .
H5 H 0.0378 0.3258 0.6051 0.051 Uiso 1 1 calc R . . . .
C20 C 1.1770(9) 0.6896(6) 0.7812(6) 0.0505(19) Uani 1 1 d . . . . .
H20 H 1.2673 0.6965 0.8261 0.061 Uiso 1 1 calc R . . . .
C21 C 1.1703(9) 0.7393(6) 0.7173(6) 0.052(2) Uani 1 1 d . . . . .
H21 H 1.2566 0.7786 0.7169 0.063 Uiso 1 1 calc R . . . .
C26 C 0.2054(12) -0.0161(7) 0.8851(6) 0.064(2) Uani 1 1 d . . . . .
H26 H 0.3071 -0.0119 0.9156 0.077 Uiso 1 1 calc R . . . .
C32 C 0.4291(10) 0.2743(7) 0.8010(6) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.5130 0.2418 0.7885 0.067 Uiso 1 1 calc R . . . .
C16 C 0.6198(10) 0.6758(7) 0.9418(6) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.6171 0.6614 0.9956 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1914(11) 0.3747(8) 0.8383(7) 0.071(3) Uani 1 1 d . . . . .
H35 H 0.1100 0.4098 0.8522 0.085 Uiso 1 1 calc R . . . .
C34 C 0.3160(12) 0.4285(7) 0.8352(7) 0.069(3) Uani 1 1 d . . . . .
H34 H 0.3197 0.5019 0.8452 0.083 Uiso 1 1 calc R . . . .
C33 C 0.4322(11) 0.3804(7) 0.8185(7) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.5185 0.4202 0.8186 0.078 Uiso 1 1 calc R . . . .
C13 C 0.6215(8) 0.7138(6) 0.7820(5) 0.0453(17) Uani 1 1 d . . . . .
H13 H 0.6211 0.7269 0.7272 0.054 Uiso 1 1 calc R . . . .
C31 C 0.3068(9) 0.2135(6) 0.8013(5) 0.0430(17) Uani 1 1 d . . . . .
B2 B 0.6067(10) 0.3062(7) 0.5119(6) 0.0426(19) Uani 1 1 d . . . . .
C30 C 0.0175(10) 0.0155(7) 0.7686(6) 0.062(2) Uani 1 1 d . . . . .
H30 H -0.0085 0.0430 0.7200 0.074 Uiso 1 1 calc R . . . .
C22 C 1.0391(9) 0.7314(7) 0.6549(6) 0.056(2) Uani 1 1 d . . . . .
H22 H 1.0339 0.7666 0.6117 0.067 Uiso 1 1 calc R . . . .
C36 C 0.1874(10) 0.2626(7) 0.8197(7) 0.063(2) Uani 1 1 d . . . . .
H36 H 0.1016 0.2228 0.8203 0.076 Uiso 1 1 calc R . . . .
C29 C -0.0950(12) -0.0302(9) 0.7950(8) 0.082(3) Uani 1 1 d . . . . .
H29 H -0.1968 -0.0347 0.7644 0.098 Uiso 1 1 calc R . . . .
C25 C 0.1643(10) 0.0205(6) 0.8126(6) 0.053(2) Uani 1 1 d . . . . .
C27 C 0.0925(16) -0.0600(8) 0.9130(8) 0.083(4) Uani 1 1 d . . . . .
H27 H 0.1174 -0.0838 0.9638 0.099 Uiso 1 1 calc R . . . .
B1 B 0.1557(8) 0.1459(7) 0.5616(6) 0.0409(19) Uani 1 1 d . . . . .
C28 C -0.0537(15) -0.0678(9) 0.8656(9) 0.087(4) Uani 1 1 d . . . . .
H28 H -0.1284 -0.1005 0.8827 0.104 Uiso 1 1 calc R . . . .
C37 C 0.8248(13) 0.2729(12) 0.9279(9) 0.098(4) Uani 1 1 d . . . . .
H37A H 0.7550 0.2080 0.9101 0.118 Uiso 1 1 calc R . . . .
H37B H 0.8314 0.2855 0.8714 0.118 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.949(3) . ?
P1 C11 1.864(8) . ?
P1 C18 1.817(7) . ?
P1 C12 1.816(8) . ?
P2 S2 1.958(3) . ?
P2 C24 1.856(8) . ?
P2 C31 1.794(8) . ?
P2 C25 1.812(8) . ?
F2 B1 1.372(10) . ?
F4 B2 1.389(10) . ?
Cl1 C37 1.650(13) . ?
F3 B2 1.383(9) . ?
F1 B1 1.381(8) . ?
Cl2 C37 1.724(15) . ?
N3 C2 1.371(8) . ?
N3 C11 1.449(9) . ?
N3 B2 1.531(10) . ?
N2 C6 1.365(8) . ?
N2 C10 1.336(9) . ?
N2 B2 1.566(10) . ?
N4 C7 1.362(8) . ?
N4 C24 1.469(9) . ?
N4 B1 1.548(10) . ?
N1 C1 1.366(8) . ?
N1 C5 1.356(9) . ?
N1 B1 1.578(10) . ?
C2 C3 1.412(9) . ?
C2 C1 1.415(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.363(10) . ?
C17 H17 0.9500 . ?
C17 C12 1.388(10) . ?
C17 C16 1.378(11) . ?
C18 C19 1.371(10) . ?
C18 C23 1.390(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(10) . ?
C1 C6 1.445(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.396(13) . ?
C15 C16 1.365(12) . ?
C7 C8 1.404(9) . ?
C7 C6 1.408(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(10) . ?
C12 C13 1.400(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.357(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C9 H9 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.400(11) . ?
C5 H5 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.381(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(12) . ?
C26 H26 0.9500 . ?
C26 C25 1.381(13) . ?
C26 C27 1.417(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.369(12) . ?
C32 C31 1.382(11) . ?
C16 H16 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.368(14) . ?
C35 C36 1.446(13) . ?
C34 H34 0.9500 . ?
C34 C33 1.331(14) . ?
C33 H33 0.9500 . ?
C13 H13 0.9500 . ?
C31 C36 1.370(12) . ?
C30 H30 0.9500 . ?
C30 C29 1.412(12) . ?
C30 C25 1.374(13) . ?
C22 H22 0.9500 . ?
C36 H36 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.363(18) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(17) . ?
C28 H28 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 P1 S1 112.1(2) . . ?
C18 P1 S1 114.7(2) . . ?
C18 P1 C11 103.0(3) . . ?
C12 P1 S1 113.3(2) . . ?
C12 P1 C11 108.7(3) . . ?
C12 P1 C18 104.1(3) . . ?
C24 P2 S2 112.5(3) . . ?
C31 P2 S2 111.4(3) . . ?
C31 P2 C24 104.6(3) . . ?
C31 P2 C25 109.9(4) . . ?
C25 P2 S2 113.4(3) . . ?
C25 P2 C24 104.5(4) . . ?
C2 N3 C11 122.3(6) . . ?
C2 N3 B2 116.6(6) . . ?
C11 N3 B2 121.1(6) . . ?
C6 N2 B2 117.2(6) . . ?
C10 N2 C6 121.0(6) . . ?
C10 N2 B2 121.8(6) . . ?
C7 N4 C24 122.1(6) . . ?
C7 N4 B1 118.6(6) . . ?
C24 N4 B1 119.2(5) . . ?
C1 N1 B1 119.3(5) . . ?
C5 N1 C1 120.5(6) . . ?
C5 N1 B1 120.1(6) . . ?
N3 C2 C3 123.8(6) . . ?
N3 C2 C1 118.7(6) . . ?
C3 C2 C1 117.5(6) . . ?
P1 C11 H11A 108.9 . . ?
P1 C11 H11B 108.9 . . ?
N3 C11 P1 113.4(5) . . ?
N3 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.1 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C12 121.2(8) . . ?
C19 C18 P1 117.8(5) . . ?
C19 C18 C23 118.9(7) . . ?
C23 C18 P1 123.2(6) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
N1 C1 C2 120.7(6) . . ?
N1 C1 C6 117.0(6) . . ?
C2 C1 C6 121.8(6) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(8) . . ?
N4 C7 C8 123.8(6) . . ?
N4 C7 C6 119.1(6) . . ?
C8 C7 C6 117.1(6) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(7) . . ?
C20 C19 H19 119.5 . . ?
C17 C12 P1 119.9(6) . . ?
C17 C12 C13 118.8(7) . . ?
C13 C12 P1 121.1(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 C18 119.8(7) . . ?
C22 C23 H23 120.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
N2 C6 C1 117.4(6) . . ?
N2 C6 C7 120.1(6) . . ?
C7 C6 C1 121.9(6) . . ?
N2 C10 H10 119.5 . . ?
N2 C10 C9 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
P2 C24 H24A 108.9 . . ?
P2 C24 H24B 108.9 . . ?
N4 C24 P2 113.3(5) . . ?
N4 C24 H24A 108.9 . . ?
N4 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(8) . . ?
C13 C14 H14 120.1 . . ?
N1 C5 C4 120.3(6) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(8) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.5(8) . . ?
C22 C21 H21 120.3 . . ?
C25 C26 H26 120.8 . . ?
C25 C26 C27 118.5(10) . . ?
C27 C26 H26 120.8 . . ?
C33 C32 H32 119.2 . . ?
C33 C32 C31 121.6(9) . . ?
C31 C32 H32 119.2 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(8) . . ?
C15 C16 H16 119.8 . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.9(9) . . ?
C36 C35 H35 121.1 . . ?
C35 C34 H34 119.3 . . ?
C33 C34 C35 121.4(9) . . ?
C33 C34 H34 119.3 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(9) . . ?
C34 C33 H33 119.5 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C32 C31 P2 119.1(6) . . ?
C36 C31 P2 122.9(6) . . ?
C36 C31 C32 118.0(8) . . ?
F4 B2 N3 110.6(6) . . ?
F4 B2 N2 106.7(6) . . ?
F3 B2 F4 109.7(6) . . ?
F3 B2 N3 112.1(7) . . ?
F3 B2 N2 110.3(6) . . ?
N3 B2 N2 107.4(6) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.4(10) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 C23 120.8(8) . . ?
C21 C22 H22 119.6 . . ?
C35 C36 H36 119.9 . . ?
C31 C36 C35 120.3(9) . . ?
C31 C36 H36 119.9 . . ?
C30 C29 H29 120.9 . . ?
C28 C29 C30 118.2(11) . . ?
C28 C29 H29 120.9 . . ?
C26 C25 P2 118.1(7) . . ?
C30 C25 P2 120.7(7) . . ?
C30 C25 C26 121.2(8) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 C26 119.3(11) . . ?
C28 C27 H27 120.3 . . ?
F2 B1 F1 111.7(6) . . ?
F2 B1 N4 112.5(6) . . ?
F2 B1 N1 107.0(6) . . ?
F1 B1 N4 110.0(7) . . ?
F1 B1 N1 109.4(6) . . ?
N4 B1 N1 106.1(6) . . ?
C29 C28 C27 122.4(9) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
Cl1 C37 Cl2 116.7(8) . . ?
Cl1 C37 H37A 108.1 . . ?
Cl1 C37 H37B 108.1 . . ?
Cl2 C37 H37A 108.1 . . ?
Cl2 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?

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
P1 C18 C19 C20 178.4(6) . . . . ?
P1 C18 C23 C22 -177.4(7) . . . . ?
P1 C12 C13 C14 -175.7(6) . . . . ?
S1 P1 C11 N3 24.9(6) . . . . ?
S1 P1 C18 C19 -36.2(6) . . . . ?
S1 P1 C18 C23 141.7(6) . . . . ?
S1 P1 C12 C17 10.8(7) . . . . ?
S1 P1 C12 C13 -173.8(5) . . . . ?
P2 C31 C36 C35 -179.4(7) . . . . ?
S2 P2 C24 N4 -94.3(5) . . . . ?
S2 P2 C31 C32 37.1(7) . . . . ?
S2 P2 C31 C36 -143.7(7) . . . . ?
S2 P2 C25 C26 14.1(8) . . . . ?
S2 P2 C25 C30 -165.5(7) . . . . ?
N3 C2 C3 C4 173.3(7) . . . . ?
N3 C2 C1 N1 -173.1(6) . . . . ?
N3 C2 C1 C6 15.4(10) . . . . ?
N2 C10 C9 C8 3.3(11) . . . . ?
N4 C7 C8 C9 174.7(7) . . . . ?
N4 C7 C6 N2 -172.5(6) . . . . ?
N4 C7 C6 C1 17.1(10) . . . . ?
N1 C1 C6 N2 171.4(6) . . . . ?
N1 C1 C6 C7 -17.9(10) . . . . ?
C2 N3 C11 P1 87.0(7) . . . . ?
C2 N3 B2 F4 68.7(8) . . . . ?
C2 N3 B2 F3 -168.6(6) . . . . ?
C2 N3 B2 N2 -47.3(8) . . . . ?
C2 C3 C4 C5 2.3(11) . . . . ?
C2 C1 C6 N2 -16.8(10) . . . . ?
C2 C1 C6 C7 153.9(7) . . . . ?
C11 P1 C18 C19 -158.4(6) . . . . ?
C11 P1 C18 C23 19.6(7) . . . . ?
C11 P1 C12 C17 136.2(6) . . . . ?
C11 P1 C12 C13 -48.4(7) . . . . ?
C11 N3 C2 C3 19.9(10) . . . . ?
C11 N3 C2 C1 -160.9(6) . . . . ?
C11 N3 B2 F4 -111.0(7) . . . . ?
C11 N3 B2 F3 11.7(10) . . . . ?
C11 N3 B2 N2 133.0(6) . . . . ?
C3 C2 C1 N1 6.1(10) . . . . ?
C3 C2 C1 C6 -165.4(6) . . . . ?
C3 C4 C5 N1 1.3(11) . . . . ?
C17 C12 C13 C14 -0.3(11) . . . . ?
C18 P1 C11 N3 148.8(5) . . . . ?
C18 P1 C12 C17 -114.5(6) . . . . ?
C18 P1 C12 C13 60.9(7) . . . . ?
C18 C19 C20 C21 -1.6(12) . . . . ?
C18 C23 C22 C21 -0.1(14) . . . . ?
C1 N1 C5 C4 -1.2(11) . . . . ?
C1 N1 B1 F2 -78.5(8) . . . . ?
C1 N1 B1 F1 160.4(6) . . . . ?
C1 N1 B1 N4 41.8(8) . . . . ?
C1 C2 C3 C4 -5.9(10) . . . . ?
C15 C14 C13 C12 -0.2(12) . . . . ?
C7 N4 C24 P2 78.7(7) . . . . ?
C7 N4 B1 F2 74.0(8) . . . . ?
C7 N4 B1 F1 -160.9(6) . . . . ?
C7 N4 B1 N1 -42.7(8) . . . . ?
C7 C8 C9 C10 0.4(11) . . . . ?
C19 C18 C23 C22 0.5(12) . . . . ?
C19 C20 C21 C22 2.0(13) . . . . ?
C12 P1 C11 N3 -101.2(5) . . . . ?
C12 P1 C18 C19 88.1(6) . . . . ?
C12 P1 C18 C23 -93.9(7) . . . . ?
C12 C17 C16 C15 -2.6(13) . . . . ?
C23 C18 C19 C20 0.3(11) . . . . ?
C8 C7 C6 N2 8.2(10) . . . . ?
C8 C7 C6 C1 -162.3(6) . . . . ?
C6 N2 C10 C9 -1.0(10) . . . . ?
C6 N2 B2 F4 -72.7(8) . . . . ?
C6 N2 B2 F3 168.2(6) . . . . ?
C6 N2 B2 N3 45.8(8) . . . . ?
C6 C7 C8 C9 -5.9(10) . . . . ?
C10 N2 C6 C1 166.0(6) . . . . ?
C10 N2 C6 C7 -4.9(10) . . . . ?
C10 N2 B2 F4 105.2(7) . . . . ?
C10 N2 B2 F3 -13.8(10) . . . . ?
C10 N2 B2 N3 -136.2(6) . . . . ?
C24 P2 C31 C32 -84.7(7) . . . . ?
C24 P2 C31 C36 94.5(8) . . . . ?
C24 P2 C25 C26 136.9(7) . . . . ?
C24 P2 C25 C30 -42.7(8) . . . . ?
C24 N4 C7 C8 11.6(11) . . . . ?
C24 N4 C7 C6 -167.7(6) . . . . ?
C24 N4 B1 F2 -101.9(7) . . . . ?
C24 N4 B1 F1 23.2(9) . . . . ?
C24 N4 B1 N1 141.4(6) . . . . ?
C14 C15 C16 C17 2.1(13) . . . . ?
C5 N1 C1 C2 -2.7(10) . . . . ?
C5 N1 C1 C6 169.2(6) . . . . ?
C5 N1 B1 F2 98.0(7) . . . . ?
C5 N1 B1 F1 -23.1(10) . . . . ?
C5 N1 B1 N4 -141.8(6) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C26 C27 C28 C29 -3.2(17) . . . . ?
C32 C31 C36 C35 -0.1(14) . . . . ?
C16 C17 C12 P1 177.1(6) . . . . ?
C16 C17 C12 C13 1.7(12) . . . . ?
C16 C15 C14 C13 -0.7(12) . . . . ?
C35 C34 C33 C32 2.0(17) . . . . ?
C34 C35 C36 C31 1.2(15) . . . . ?
C33 C32 C31 P2 179.2(7) . . . . ?
C33 C32 C31 C36 0.0(13) . . . . ?
C31 P2 C24 N4 26.8(6) . . . . ?
C31 P2 C25 C26 -111.3(7) . . . . ?
C31 P2 C25 C30 69.1(8) . . . . ?
C31 C32 C33 C34 -0.9(16) . . . . ?
B2 N3 C2 C3 -159.8(7) . . . . ?
B2 N3 C2 C1 19.4(9) . . . . ?
B2 N3 C11 P1 -93.3(7) . . . . ?
B2 N2 C6 C1 -16.1(9) . . . . ?
B2 N2 C6 C7 173.1(6) . . . . ?
B2 N2 C10 C9 -178.9(7) . . . . ?
C30 C29 C28 C27 1.8(17) . . . . ?
C36 C35 C34 C33 -2.1(16) . . . . ?
C29 C30 C25 P2 177.7(7) . . . . ?
C29 C30 C25 C26 -1.9(14) . . . . ?
C25 P2 C24 N4 142.3(5) . . . . ?
C25 P2 C31 C32 163.6(7) . . . . ?
C25 P2 C31 C36 -17.2(9) . . . . ?
C25 C26 C27 C28 2.0(15) . . . . ?
C25 C30 C29 C28 0.7(15) . . . . ?
C27 C26 C25 P2 -179.1(7) . . . . ?
C27 C26 C25 C30 0.5(14) . . . . ?
B1 N4 C7 C8 -164.2(7) . . . . ?
B1 N4 C7 C6 16.5(9) . . . . ?
B1 N4 C24 P2 -105.5(6) . . . . ?
B1 N1 C1 C2 173.8(6) . . . . ?
B1 N1 C1 C6 -14.4(9) . . . . ?
B1 N1 C5 C4 -177.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.482
_oxdiff_exptl_absorpt_empirical_full_min 0.517
####################################################################### 
# 
# 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_comp_3
_database_code_depnum_ccdc_archive 'CCDC 2103010'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_comp_3              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01111 Ang.  
RESPONSE: This alert is due to weak diffracting nature of the crystal. 
We have tried with several attempts to grow a better single crystals in
different combination of solvents and all yielded serious problems due to 
weak diffraction and disorder in the atom positions. However this is the best 
data we got using Mo Ka radiation source. 
;
# end Validation Reply Form
_audit_creation_date             2019-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N4 P2 S2'
_chemical_formula_sum            'C36 H32 N4 P2 S2'
_chemical_formula_weight         646.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.1925(8)
_cell_length_b                   18.0964(4)
_cell_length_c                   20.5065(7)
_cell_angle_alpha                90
_cell_angle_beta                 118.817(5)
_cell_angle_gamma                90
_cell_volume                     6565.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31287
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2790
_cell_measurement_theta_min      1.9980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73386
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (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    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68679
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.610
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  53.00   0.50    8.00    --  -20.00   0.00-180.00  326
  2  ω    -65.50  18.00   0.50    8.00    --  -20.00 -72.00 108.00  167
  3  ω    -44.00 -14.00   0.50    8.00    --  -20.00 -72.00  36.00   60
  4  ω    -88.00  44.00   0.50    8.00    --  -20.00   0.00-108.00  264
  5  ω    -53.00   8.00   0.50    8.00    --  -20.00  72.00 108.00  122
  6  ω    -48.50   0.00   0.50    8.00    --  -20.00  72.00-180.00   97
  7  ω   -110.00 -80.00   0.50    8.00    --  -20.00   0.00 108.00   60
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0172824000
_diffrn_orient_matrix_UB_12      0.0205495000
_diffrn_orient_matrix_UB_13      -0.0172133000
_diffrn_orient_matrix_UB_21      -0.0007064000
_diffrn_orient_matrix_UB_22      -0.0317143000
_diffrn_orient_matrix_UB_23      -0.0206369000
_diffrn_orient_matrix_UB_31      -0.0361680000
_diffrn_orient_matrix_UB_32      0.0104241000
_diffrn_orient_matrix_UB_33      -0.0289142000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                17729
_reflns_number_total             22464
_reflns_odcompleteness_completeness 91.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.16
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 5473 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         22464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.049
_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)+(0.0391P)²+3.2721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C132(H13A,H13B), C47(H47A,H47B), C11(H11A,H11B), C60(H60A,H60B), C119(H11C,
 H11D), C96(H96A,H96B), C83(H83A,H83B), C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), N11(H11), N15(H15A), N16(H16A), N12(H12), N4(H4), N3(H3), N8(H8),
 C3(H3A), C111(H111), C118(H118), C8(H8A), C4(H4A), C5(H5), C80(H80), C39(H39),
 C116(H116), C59(H59), C10(H10), C89(H89), C142(H142), C9(H9), C131(H131),
 C113(H113), C23(H23), C141(H141), C123(H123), C41(H41), C40(H40), C134(H134),
 C45(H45), C82(H82), C81(H81), C117(H117), C77(H77), C76(H76), C112(H112),
 C32(H32), C108(H108), C35(H35), C87(H87), C122(H122), C75(H75), C140(H140),
 C88(H88), C13(H13), C44(H44), C34(H34), C36(H36), C33(H33), C58(H58),
 C143(H143), C124(H124), C27(H27), C21(H21), C64(H64), C49(H49), C22(H22),
 C66(H66), C65(H65), C68(H68), C130(H130), C28(H28), C63(H63), C14(H14),
 C136(H136), C43(H43), C121(H121), C51(H51), C19(H19), C50(H50), C99(H99),
 C55(H55), C91(H91), C98(H98), C120(H120), C69(H69), C62(H62), C144(H144),
 C86(H86), C53(H53), C129(H129), C20(H20), C85(H85), C17(H17), C30(H30),
 C15(H15), C29(H29), C16(H16), C52(H52), C26(H26), C56(H56), C57(H57),
 C107(H107), C135(H135), C92(H92), C138(H138), C102(H102), C106(H106), C95(H95),
  C104(H104), C100(H100), C137(H137), C127(H127), C128(H128), C105(H105),
 C72(H72), C101(H101), C93(H93), C94(H94), C70(H70), C71(H71)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P3 P -0.01491(9) 1.45613(9) -0.14906(9) 0.0228(4) Uani 1 1 d . . . . .
S4 S -0.10061(9) 1.40113(10) -0.15518(9) 0.0311(4) Uani 1 1 d . . . . .
S3 S 0.31983(10) 1.05931(10) 0.24185(9) 0.0324(4) Uani 1 1 d . . . . .
P4 P 0.29964(9) 1.02582(9) 0.14335(9) 0.0233(4) Uani 1 1 d . . . . .
P2 P 0.64145(9) 1.05296(10) 1.00586(9) 0.0250(4) Uani 1 1 d . . . . .
S8 S -0.59521(9) 1.43943(11) 0.32411(10) 0.0366(5) Uani 1 1 d . . . . .
P8 P -0.49930(9) 1.48726(9) 0.34863(9) 0.0248(4) Uani 1 1 d . . . . .
P1 P 0.35352(9) 1.47970(10) 0.70440(9) 0.0253(4) Uani 1 1 d . . . . .
S2 S 0.66542(10) 1.11300(10) 1.09345(9) 0.0344(4) Uani 1 1 d . . . . .
S5 S 0.15072(10) 1.08716(11) 0.59978(9) 0.0361(5) Uani 1 1 d . . . . .
P6 P -0.13250(9) 1.48116(10) 0.19682(9) 0.0267(4) Uani 1 1 d . . . . .
P5 P 0.14848(9) 1.04405(10) 0.51154(9) 0.0265(4) Uani 1 1 d . . . . .
P7 P -0.20433(10) 1.05601(10) 0.63876(9) 0.0289(4) Uani 1 1 d . . . . .
S1 S 0.25698(9) 1.43432(11) 0.68132(9) 0.0373(5) Uani 1 1 d . . . . .
S7 S -0.17311(11) 1.10808(12) 0.73224(10) 0.0467(5) Uani 1 1 d . . . . .
S6 S -0.23432(10) 1.44687(12) 0.16872(12) 0.0487(6) Uani 1 1 d . . . . .
N1 N 0.5258(3) 1.2701(3) 0.9841(3) 0.0243(12) Uani 1 1 d . . . . .
N14 N -0.3069(3) 1.2791(3) 0.6212(3) 0.0246(13) Uani 1 1 d . . . . .
N7 N 0.1825(3) 1.1159(3) 0.0678(3) 0.0265(13) Uani 1 1 d . . . . .
H7 H 0.2176 1.1473 0.0930 0.032 Uiso 1 1 calc R . . . .
N5 N 0.0229(3) 1.2422(3) -0.0290(3) 0.0277(13) Uani 1 1 d . . . . .
N2 N 0.3658(3) 1.2567(3) 0.8033(3) 0.0280(13) Uani 1 1 d . . . . .
N13 N -0.4823(3) 1.2674(3) 0.4513(3) 0.0259(13) Uani 1 1 d . . . . .
N9 N -0.1111(3) 1.2522(3) 0.2852(3) 0.0288(14) Uani 1 1 d . . . . .
N11 N 0.0352(3) 1.1289(3) 0.4174(3) 0.0287(14) Uani 1 1 d . . . . .
H11 H 0.0653 1.1611 0.4483 0.034 Uiso 1 1 calc R . . . .
N15 N -0.3261(3) 1.1425(3) 0.5659(3) 0.0291(13) Uani 1 1 d . . . . .
H15A H -0.2933 1.1741 0.5950 0.035 Uiso 1 1 calc R . . . .
N10 N 0.0477(3) 1.2643(3) 0.4688(3) 0.0310(14) Uani 1 1 d . . . . .
N16 N -0.4264(3) 1.4042(3) 0.4690(3) 0.0264(13) Uani 1 1 d . . . . .
H16A H -0.4565 1.3725 0.4372 0.032 Uiso 1 1 calc R . . . .
N12 N -0.0622(3) 1.3904(3) 0.3144(3) 0.0299(14) Uani 1 1 d . . . . .
H12 H -0.0914 1.3595 0.2810 0.036 Uiso 1 1 calc R . . . .
N4 N 0.5193(3) 1.1343(3) 0.9271(3) 0.0255(13) Uani 1 1 d . . . . .
H4 H 0.5516 1.1669 0.9547 0.031 Uiso 1 1 calc R . . . .
N6 N 0.2143(3) 1.2546(3) 0.1158(3) 0.0289(14) Uani 1 1 d . . . . .
N3 N 0.4279(3) 1.3913(3) 0.8221(3) 0.0289(13) Uani 1 1 d . . . . .
H3 H 0.4019 1.3592 0.7885 0.035 Uiso 1 1 calc R . . . .
N8 N 0.0807(3) 1.3737(3) -0.0353(3) 0.0267(13) Uani 1 1 d . . . . .
H8 H 0.0506 1.3407 -0.0650 0.032 Uiso 1 1 calc R . . . .
C2 C 0.4742(3) 1.3685(3) 0.8944(3) 0.0218(14) Uani 1 1 d . . . . .
C115 C -0.3735(3) 1.3795(3) 0.5376(3) 0.0218(14) Uani 1 1 d . . . . .
C3 C 0.5202(3) 1.4175(3) 0.9499(3) 0.0243(15) Uani 1 1 d . . . . .
H3A H 0.5182 1.4676 0.9389 0.029 Uiso 1 1 calc R . . . .
C74 C -0.0296(3) 1.1528(3) 0.3575(3) 0.0240(15) Uani 1 1 d . . . . .
C111 C -0.4515(3) 1.1183(4) 0.4661(3) 0.0255(15) Uani 1 1 d . . . . .
H111 H -0.4425 1.0677 0.4711 0.031 Uiso 1 1 calc R . . . .
C118 C -0.2588(4) 1.3271(4) 0.6700(3) 0.0275(16) Uani 1 1 d . . . . .
H118 H -0.2185 1.3094 0.7138 0.033 Uiso 1 1 calc R . . . .
C38 C 0.1107(3) 1.1409(3) 0.0236(3) 0.0234(14) Uani 1 1 d . . . . .
C8 C 0.3964(3) 1.1075(4) 0.8243(3) 0.0277(15) Uani 1 1 d . . . . .
H8A H 0.4051 1.0569 0.8316 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5684(3) 1.3934(3) 1.0207(3) 0.0266(15) Uani 1 1 d . . . . .
H4A H 0.5992 1.4264 1.0578 0.032 Uiso 1 1 calc R . . . .
C5 C 0.5700(3) 1.3183(4) 1.0353(3) 0.0280(16) Uani 1 1 d . . . . .
H5 H 0.6032 1.3011 1.0827 0.034 Uiso 1 1 calc R . . . .
C80 C 0.0322(3) 1.4141(4) 0.4408(3) 0.0310(17) Uani 1 1 d . . . . .
H80 H 0.0270 1.4648 0.4320 0.037 Uiso 1 1 calc R . . . .
C79 C -0.0130(3) 1.3647(3) 0.3838(3) 0.0245(15) Uani 1 1 d . . . . .
C73 C -0.0488(3) 1.2299(3) 0.3468(3) 0.0226(14) Uani 1 1 d . . . . .
C39 C 0.0506(3) 1.0925(4) -0.0168(3) 0.0278(16) Uani 1 1 d . . . . .
H39 H 0.0593 1.0418 -0.0134 0.033 Uiso 1 1 calc R . . . .
C46 C 0.1416(3) 1.3519(3) 0.0310(3) 0.0250(15) Uani 1 1 d . . . . .
C110 C -0.3954(3) 1.1674(3) 0.5142(3) 0.0231(14) Uani 1 1 d . . . . .
C116 C -0.3240(3) 1.4279(4) 0.5922(3) 0.0243(15) Uani 1 1 d . . . . .
H116 H -0.3300 1.4786 0.5840 0.029 Uiso 1 1 calc R . . . .
C59 C 0.3319(4) 0.8979(4) 0.0863(4) 0.0385(18) Uani 1 1 d . . . . .
H59 H 0.3403 0.9289 0.0548 0.046 Uiso 1 1 calc R . . . .
C6 C 0.4302(3) 1.2343(3) 0.8623(3) 0.0200(14) Uani 1 1 d . . . . .
C10 C 0.3175(4) 1.2072(4) 0.7550(4) 0.0331(18) Uani 1 1 d . . . . .
H10 H 0.2740 1.2240 0.7137 0.040 Uiso 1 1 calc R . . . .
C89 C 0.1980(4) 0.9118(4) 0.4790(4) 0.0406(19) Uani 1 1 d . . . . .
H89 H 0.2121 0.9404 0.4500 0.049 Uiso 1 1 calc R . . . .
C142 C -0.3808(4) 1.3977(4) 0.2227(4) 0.0373(18) Uani 1 1 d . . . . .
H142 H -0.3577 1.3807 0.1958 0.045 Uiso 1 1 calc R . . . .
C133 C -0.5064(3) 1.5858(4) 0.3305(3) 0.0249(15) Uani 1 1 d . . . . .
C9 C 0.3305(4) 1.1328(4) 0.7649(4) 0.0314(17) Uani 1 1 d . . . . .
H9 H 0.2951 1.0995 0.7318 0.038 Uiso 1 1 calc R . . . .
C131 C -0.1742(4) 0.9147(4) 0.6041(4) 0.0394(18) Uani 1 1 d . . . . .
H131 H -0.1631 0.9377 0.5699 0.047 Uiso 1 1 calc R . . . .
C113 C -0.5328(4) 1.2196(4) 0.4052(4) 0.0336(18) Uani 1 1 d . . . . .
H113 H -0.5785 1.2373 0.3674 0.040 Uiso 1 1 calc R . . . .
C7 C 0.4501(3) 1.1571(4) 0.8734(3) 0.0236(15) Uani 1 1 d . . . . .
C23 C 0.4718(4) 1.4521(4) 0.6728(4) 0.0316(16) Uani 1 1 d . . . . .
H23 H 0.5036 1.4745 0.7182 0.038 Uiso 1 1 calc R . . . .
C141 C -0.3395(4) 1.4380(4) 0.2864(4) 0.0338(17) Uani 1 1 d . . . . .
H141 H -0.2888 1.4483 0.3027 0.041 Uiso 1 1 calc R . . . .
C54 C 0.3132(3) 0.9277(3) 0.1373(3) 0.0254(15) Uani 1 1 d . . . . .
C123 C -0.1398(4) 1.0927(4) 0.4793(4) 0.0417(19) Uani 1 1 d . . . . .
H123 H -0.1585 1.0834 0.4288 0.050 Uiso 1 1 calc R . . . .
C41 C -0.0330(4) 1.1943(4) -0.0658(4) 0.0298(16) Uani 1 1 d . . . . .
H41 H -0.0818 1.2121 -0.0954 0.036 Uiso 1 1 calc R . . . .
C114 C -0.3642(3) 1.3023(3) 0.5561(3) 0.0208(14) Uani 1 1 d . . . . .
C40 C -0.0206(3) 1.1187(4) -0.0613(3) 0.0282(16) Uani 1 1 d . . . . .
H40 H -0.0603 1.0863 -0.0882 0.034 Uiso 1 1 calc R . . . .
C134 C -0.4723(4) 1.6201(4) 0.2949(4) 0.0420(19) Uani 1 1 d . . . . .
H134 H -0.4449 1.5918 0.2783 0.050 Uiso 1 1 calc R . . . .
C45 C 0.1977(4) 1.4024(4) 0.0763(4) 0.0329(17) Uani 1 1 d . . . . .
H45 H 0.1925 1.4522 0.0637 0.040 Uiso 1 1 calc R . . . .
C84 C 0.1672(3) 0.9456(4) 0.5180(3) 0.0258(15) Uani 1 1 d . . . . .
C82 C 0.0905(4) 1.3126(4) 0.5215(4) 0.0367(19) Uani 1 1 d . . . . .
H82 H 0.1259 1.2948 0.5680 0.044 Uiso 1 1 calc R . . . .
C81 C 0.0843(4) 1.3878(4) 0.5097(4) 0.0391(19) Uani 1 1 d . . . . .
H81 H 0.1147 1.4202 0.5476 0.047 Uiso 1 1 calc R . . . .
C37 C 0.0937(3) 1.2176(3) 0.0157(3) 0.0241(15) Uani 1 1 d . . . . .
C117 C -0.2664(3) 1.4015(4) 0.6582(3) 0.0269(15) Uani 1 1 d . . . . .
H117 H -0.2331 1.4340 0.6942 0.032 Uiso 1 1 calc R . . . .
C77 C -0.1565(4) 1.2042(4) 0.2349(4) 0.0355(18) Uani 1 1 d . . . . .
H77 H -0.1987 1.2217 0.1926 0.043 Uiso 1 1 calc R . . . .
C76 C -0.1435(4) 1.1287(4) 0.2429(4) 0.0352(18) Uani 1 1 d . . . . .
H76 H -0.1767 1.0959 0.2073 0.042 Uiso 1 1 calc R . . . .
C112 C -0.5201(4) 1.1448(4) 0.4112(4) 0.0342(17) Uani 1 1 d . . . . .
H112 H -0.5571 1.1123 0.3789 0.041 Uiso 1 1 calc R . . . .
C132 C -0.4340(3) 1.4799(3) 0.4476(3) 0.0234(14) Uani 1 1 d . . . . .
H13A H -0.3851 1.4998 0.4584 0.028 Uiso 1 1 calc R . . . .
H13B H -0.4528 1.5081 0.4754 0.028 Uiso 1 1 calc R . . . .
C32 C 0.6638(4) 1.0652(3) 0.8807(4) 0.0283(16) Uani 1 1 d . . . . .
H32 H 0.6161 1.0443 0.8533 0.034 Uiso 1 1 calc R . . . .
C108 C -0.0717(4) 1.6117(4) 0.1735(4) 0.0397(18) Uani 1 1 d . . . . .
H108 H -0.0389 1.5818 0.1654 0.048 Uiso 1 1 calc R . . . .
C35 C 0.8053(4) 1.1280(4) 0.9614(4) 0.0345(17) Uani 1 1 d . . . . .
H35 H 0.8526 1.1498 0.9882 0.041 Uiso 1 1 calc R . . . .
C47 C 0.2013(3) 1.0390(3) 0.0736(3) 0.0240(15) Uani 1 1 d . . . . .
H47A H 0.1933 1.0209 0.0258 0.029 Uiso 1 1 calc R . . . .
H47B H 0.1689 1.0113 0.0874 0.029 Uiso 1 1 calc R . . . .
C18 C 0.3952(3) 1.4432(3) 0.6506(3) 0.0264(15) Uani 1 1 d . . . . .
C87 C 0.1873(4) 0.7941(4) 0.5238(4) 0.041(2) Uani 1 1 d . . . . .
H87 H 0.1931 0.7431 0.5252 0.049 Uiso 1 1 calc R . . . .
C122 C -0.0709(4) 1.1273(4) 0.5196(5) 0.043(2) Uani 1 1 d . . . . .
H122 H -0.0424 1.1403 0.4967 0.052 Uiso 1 1 calc R . . . .
C75 C -0.0802(4) 1.1036(4) 0.3047(3) 0.0349(18) Uani 1 1 d . . . . .
H75 H -0.0710 1.0531 0.3114 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4225(3) 1.4681(3) 0.8025(3) 0.0253(15) Uani 1 1 d . . . . .
H11A H 0.4715 1.4861 0.8115 0.030 Uiso 1 1 calc R . . . .
H11B H 0.4071 1.4967 0.8330 0.030 Uiso 1 1 calc R . . . .
C109 C -0.4144(3) 1.2443(3) 0.5059(3) 0.0208(14) Uani 1 1 d . . . . .
C42 C 0.1514(3) 1.2766(3) 0.0550(3) 0.0258(15) Uani 1 1 d . . . . .
C140 C -0.3742(4) 1.4630(4) 0.3260(3) 0.0295(16) Uani 1 1 d . . . . .
H140 H -0.3465 1.4900 0.3694 0.035 Uiso 1 1 calc R . . . .
C97 C -0.0910(4) 1.4357(4) 0.1466(3) 0.0299(16) Uani 1 1 d . . . . .
C48 C 0.3537(4) 1.0736(3) 0.1076(4) 0.0292(16) Uani 1 1 d . . . . .
C88 C 0.2086(4) 0.8361(4) 0.4816(4) 0.0433(19) Uani 1 1 d . . . . .
H88 H 0.2300 0.8141 0.4551 0.052 Uiso 1 1 calc R . . . .
C60 C 0.0665(3) 1.4504(3) -0.0558(3) 0.0236(14) Uani 1 1 d . . . . .
H60A H 0.1105 1.4725 -0.0554 0.028 Uiso 1 1 calc R . . . .
H60B H 0.0561 1.4768 -0.0205 0.028 Uiso 1 1 calc R . . . .
C13 C 0.3895(4) 1.6159(4) 0.6636(4) 0.0385(18) Uani 1 1 d . . . . .
H13 H 0.4188 1.5889 0.6483 0.046 Uiso 1 1 calc R . . . .
C31 C 0.6922(3) 1.0799(3) 0.9566(3) 0.0242(15) Uani 1 1 d . . . . .
C44 C 0.2605(4) 1.3781(4) 0.1393(4) 0.0347(18) Uani 1 1 d . . . . .
H44 H 0.2980 1.4112 0.1696 0.042 Uiso 1 1 calc R . . . .
C34 C 0.7770(4) 1.1125(4) 0.8873(4) 0.0364(17) Uani 1 1 d . . . . .
H34 H 0.8060 1.1231 0.8644 0.044 Uiso 1 1 calc R . . . .
C103 C -0.1254(4) 1.5796(3) 0.1880(3) 0.0267(15) Uani 1 1 d . . . . .
C61 C -0.0308(3) 1.5548(4) -0.1640(3) 0.0264(15) Uani 1 1 d . . . . .
C36 C 0.7626(4) 1.1110(4) 0.9967(4) 0.0346(17) Uani 1 1 d . . . . .
H36 H 0.7819 1.1207 1.0471 0.042 Uiso 1 1 calc R . . . .
C33 C 0.7070(4) 1.0818(4) 0.8464(4) 0.0323(17) Uani 1 1 d . . . . .
H33 H 0.6884 1.0721 0.7961 0.039 Uiso 1 1 calc R . . . .
C125 C -0.1549(4) 1.0867(4) 0.5888(4) 0.0296(16) Uani 1 1 d . . . . .
C78 C -0.0034(3) 1.2883(4) 0.4007(3) 0.0261(15) Uani 1 1 d . . . . .
C58 C 0.3384(4) 0.8221(4) 0.0818(5) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.3513 0.8026 0.0474 0.054 Uiso 1 1 calc R . . . .
C143 C -0.4553(4) 1.3820(4) 0.1982(4) 0.0387(19) Uani 1 1 d . . . . .
H143 H -0.4824 1.3547 0.1548 0.046 Uiso 1 1 calc R . . . .
C1 C 0.4774(3) 1.2924(3) 0.9144(3) 0.0234(15) Uani 1 1 d . . . . .
C124 C -0.1815(4) 1.0717(4) 0.5140(4) 0.0324(17) Uani 1 1 d . . . . .
H124 H -0.2275 1.0474 0.4869 0.039 Uiso 1 1 calc R . . . .
C90 C 0.2120(4) 1.0886(4) 0.4850(4) 0.0322(17) Uani 1 1 d . . . . .
C119 C -0.3056(3) 1.0660(3) 0.5738(4) 0.0273(15) Uani 1 1 d . . . . .
H11C H -0.3171 1.0457 0.5257 0.033 Uiso 1 1 calc R . . . .
H11D H -0.3346 1.0389 0.5923 0.033 Uiso 1 1 calc R . . . .
C96 C -0.0670(4) 1.4679(3) 0.2950(3) 0.0286(16) Uani 1 1 d . . . . .
H96A H -0.0173 1.4858 0.3062 0.034 Uiso 1 1 calc R . . . .
H96B H -0.0838 1.4961 0.3245 0.034 Uiso 1 1 calc R . . . .
C12 C 0.3498(4) 1.5790(4) 0.6924(3) 0.0282(16) Uani 1 1 d . . . . .
C27 C 0.7033(4) 0.8547(4) 1.1108(5) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.7233 0.8374 1.1594 0.051 Uiso 1 1 calc R . . . .
C139 C -0.4503(3) 1.4483(4) 0.3016(3) 0.0262(15) Uani 1 1 d . . . . .
C21 C 0.4544(5) 1.3938(4) 0.5602(4) 0.046(2) Uani 1 1 d . . . . .
H21 H 0.4739 1.3776 0.5299 0.055 Uiso 1 1 calc R . . . .
C64 C -0.0552(5) 1.7059(4) -0.1817(4) 0.045(2) Uani 1 1 d . . . . .
H64 H -0.0631 1.7567 -0.1864 0.054 Uiso 1 1 calc R . . . .
C49 C 0.3324(4) 1.0739(4) 0.0320(4) 0.0389(19) Uani 1 1 d . . . . .
H49 H 0.2882 1.0503 -0.0019 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5010(4) 1.4276(4) 0.6272(4) 0.0385(18) Uani 1 1 d . . . . .
H22 H 0.5520 1.4341 0.6421 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6600(4) 0.9556(4) 1.0242(4) 0.0321(17) Uani 1 1 d . . . . .
C66 C 0.0261(4) 1.6012(4) -0.1558(4) 0.042(2) Uani 1 1 d . . . . .
H66 H 0.0730 1.5816 -0.1446 0.050 Uiso 1 1 calc R . . . .
C65 C 0.0152(5) 1.6766(4) -0.1640(4) 0.053(2) Uani 1 1 d . . . . .
H65 H 0.0545 1.7076 -0.1577 0.064 Uiso 1 1 calc R . . . .
C68 C 0.0900(4) 1.4383(4) -0.2009(4) 0.0407(18) Uani 1 1 d . . . . .
H68 H 0.1247 1.4625 -0.1579 0.049 Uiso 1 1 calc R . . . .
C130 C -0.1698(4) 0.8381(4) 0.6107(4) 0.045(2) Uani 1 1 d . . . . .
H130 H -0.1555 0.8101 0.5814 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6877(4) 0.8060(4) 1.0543(5) 0.051(2) Uani 1 1 d . . . . .
H28 H 0.6969 0.7558 1.0643 0.061 Uiso 1 1 calc R . . . .
C63 C -0.1125(4) 1.6592(4) -0.1920(4) 0.043(2) Uani 1 1 d . . . . .
H63 H -0.1600 1.6784 -0.2052 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3870(5) 1.6926(4) 0.6568(4) 0.046(2) Uani 1 1 d . . . . .
H14 H 0.4145 1.7166 0.6375 0.055 Uiso 1 1 calc R . . . .
C136 C -0.5178(5) 1.7363(4) 0.3063(4) 0.044(2) Uani 1 1 d . . . . .
H136 H -0.5220 1.7871 0.2979 0.053 Uiso 1 1 calc R . . . .
C43 C 0.2670(4) 1.3041(4) 0.1568(4) 0.0376(19) Uani 1 1 d . . . . .
H43 H 0.3100 1.2879 0.1991 0.045 Uiso 1 1 calc R . . . .
C83 C 0.0551(4) 1.0525(4) 0.4309(3) 0.0311(16) Uani 1 1 d . . . . .
H83A H 0.0551 1.0307 0.3877 0.037 Uiso 1 1 calc R . . . .
H83B H 0.0183 1.0264 0.4400 0.037 Uiso 1 1 calc R . . . .
C121 C -0.0441(4) 1.1425(4) 0.5949(5) 0.047(2) Uani 1 1 d . . . . .
H121 H 0.0021 1.1664 0.6222 0.056 Uiso 1 1 calc R . . . .
C67 C 0.0168(4) 1.4248(4) -0.2127(4) 0.0314(16) Uani 1 1 d . . . . .
C51 C 0.4426(5) 1.1446(5) 0.0568(5) 0.057(2) Uani 1 1 d . . . . .
H51 H 0.4722 1.1684 0.0398 0.068 Uiso 1 1 calc R . . . .
C19 C 0.3496(4) 1.4078(4) 0.5832(4) 0.0348(17) Uani 1 1 d . . . . .
H19 H 0.2987 1.4002 0.5682 0.042 Uiso 1 1 calc R . . . .
C50 C 0.3770(5) 1.1093(4) 0.0073(5) 0.049(2) Uani 1 1 d . . . . .
H50 H 0.3625 1.1092 -0.0431 0.059 Uiso 1 1 calc R . . . .
C99 C 0.0145(5) 1.4065(5) 0.1279(5) 0.056(2) Uani 1 1 d . . . . .
H99 H 0.0662 1.4081 0.1445 0.068 Uiso 1 1 calc R . . . .
C55 C 0.2999(4) 0.8799(4) 0.1830(4) 0.0403(19) Uani 1 1 d . . . . .
H55 H 0.2869 0.8989 0.2175 0.048 Uiso 1 1 calc R . . . .
C91 C 0.2027(5) 1.0822(4) 0.4125(4) 0.043(2) Uani 1 1 d . . . . .
H91 H 0.1624 1.0555 0.3762 0.051 Uiso 1 1 calc R . . . .
C126 C -0.1947(4) 0.9569(4) 0.6473(4) 0.0358(18) Uani 1 1 d . . . . .
C98 C -0.0139(4) 1.4398(4) 0.1697(4) 0.0415(19) Uani 1 1 d . . . . .
H98 H 0.0183 1.4648 0.2132 0.050 Uiso 1 1 calc R . . . .
C120 C -0.0859(4) 1.1222(4) 0.6287(4) 0.0382(18) Uani 1 1 d . . . . .
H120 H -0.0676 1.1325 0.6789 0.046 Uiso 1 1 calc R . . . .
C69 C 0.1110(5) 1.4157(4) -0.2532(5) 0.055(2) Uani 1 1 d . . . . .
H69 H 0.1597 1.4247 -0.2450 0.067 Uiso 1 1 calc R . . . .
C62 C -0.1008(4) 1.5839(4) -0.1832(4) 0.0352(17) Uani 1 1 d . . . . .
H62 H -0.1404 1.5528 -0.1902 0.042 Uiso 1 1 calc R . . . .
C144 C -0.4905(4) 1.4068(4) 0.2378(3) 0.0338(17) Uani 1 1 d . . . . .
H144 H -0.5410 1.3955 0.2215 0.041 Uiso 1 1 calc R . . . .
C86 C 0.1575(5) 0.8270(5) 0.5640(5) 0.054(2) Uani 1 1 d . . . . .
H86 H 0.1440 0.7984 0.5934 0.065 Uiso 1 1 calc R . . . .
C53 C 0.4200(4) 1.1101(4) 0.1579(4) 0.0387(18) Uani 1 1 d . . . . .
H53 H 0.4342 1.1112 0.2083 0.046 Uiso 1 1 calc R . . . .
C129 C -0.1867(4) 0.8042(4) 0.6606(5) 0.050(2) Uani 1 1 d . . . . .
H129 H -0.1839 0.7530 0.6653 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3788(5) 1.3839(5) 0.5383(4) 0.046(2) Uani 1 1 d . . . . .
H20 H 0.3474 1.3611 0.4932 0.056 Uiso 1 1 calc R . . . .
C24 C 0.5402(3) 1.0576(4) 0.9394(3) 0.0286(16) Uani 1 1 d . . . . .
H24A H 0.5299 1.0341 0.8930 0.034 Uiso 1 1 calc R . . . .
H24B H 0.5115 1.0322 0.9593 0.034 Uiso 1 1 calc R . . . .
C85 C 0.1477(4) 0.9024(5) 0.5608(4) 0.048(2) Uani 1 1 d . . . . .
H85 H 0.1275 0.9244 0.5883 0.058 Uiso 1 1 calc R . . . .
C17 C 0.3057(4) 1.6199(4) 0.7148(4) 0.0412(19) Uani 1 1 d . . . . .
H17 H 0.2778 1.5965 0.7340 0.049 Uiso 1 1 calc R . . . .
C30 C 0.6456(4) 0.9052(4) 0.9681(4) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.6267 0.9219 0.9194 0.057 Uiso 1 1 calc R . . . .
C15 C 0.3435(4) 1.7319(4) 0.6788(4) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.3406 1.7831 0.6739 0.052 Uiso 1 1 calc R . . . .
C29 C 0.6584(5) 0.8317(4) 0.9828(5) 0.059(3) Uani 1 1 d . . . . .
H29 H 0.6473 0.7987 0.9441 0.071 Uiso 1 1 calc R . . . .
C16 C 0.3043(5) 1.6961(5) 0.7080(4) 0.052(2) Uani 1 1 d . . . . .
H16 H 0.2758 1.7237 0.7237 0.062 Uiso 1 1 calc R . . . .
C52 C 0.4645(4) 1.1446(4) 0.1324(5) 0.050(2) Uani 1 1 d . . . . .
H52 H 0.5091 1.1678 0.1659 0.060 Uiso 1 1 calc R . . . .
C26 C 0.6896(4) 0.9299(4) 1.0964(4) 0.0400(19) Uani 1 1 d . . . . .
H26 H 0.7003 0.9627 1.1351 0.048 Uiso 1 1 calc R . . . .
C56 C 0.3059(5) 0.8045(4) 0.1774(4) 0.047(2) Uani 1 1 d . . . . .
H56 H 0.2963 0.7730 0.2077 0.056 Uiso 1 1 calc R . . . .
C57 C 0.3259(4) 0.7755(4) 0.1274(4) 0.043(2) Uani 1 1 d . . . . .
H57 H 0.3309 0.7246 0.1246 0.051 Uiso 1 1 calc R . . . .
C107 C -0.0663(5) 1.6865(4) 0.1708(4) 0.048(2) Uani 1 1 d . . . . .
H107 H -0.0306 1.7073 0.1600 0.057 Uiso 1 1 calc R . . . .
C135 C -0.4774(4) 1.6950(4) 0.2830(4) 0.047(2) Uani 1 1 d . . . . .
H135 H -0.4533 1.7171 0.2592 0.057 Uiso 1 1 calc R . . . .
C92 C 0.2546(5) 1.1163(5) 0.3959(5) 0.056(2) Uani 1 1 d . . . . .
H92 H 0.2485 1.1123 0.3481 0.067 Uiso 1 1 calc R . . . .
C138 C -0.5473(5) 1.6288(4) 0.3532(4) 0.051(2) Uani 1 1 d . . . . .
H138 H -0.5717 1.6065 0.3766 0.062 Uiso 1 1 calc R . . . .
C102 C -0.1377(5) 1.3985(4) 0.0815(4) 0.045(2) Uani 1 1 d . . . . .
H102 H -0.1892 1.3950 0.0656 0.054 Uiso 1 1 calc R . . . .
C106 C -0.1131(5) 1.7313(4) 0.1840(4) 0.046(2) Uani 1 1 d . . . . .
H106 H -0.1099 1.7823 0.1810 0.055 Uiso 1 1 calc R . . . .
C95 C 0.2719(4) 1.1296(4) 0.5380(4) 0.043(2) Uani 1 1 d . . . . .
H95 H 0.2784 1.1348 0.5859 0.052 Uiso 1 1 calc R . . . .
C104 C -0.1709(4) 1.6254(4) 0.2022(5) 0.052(2) Uani 1 1 d . . . . .
H104 H -0.2071 1.6050 0.2125 0.063 Uiso 1 1 calc R . . . .
C100 C -0.0316(7) 1.3716(5) 0.0630(6) 0.071(3) Uani 1 1 d . . . . .
H100 H -0.0118 1.3514 0.0344 0.086 Uiso 1 1 calc R . . . .
C137 C -0.5531(6) 1.7034(5) 0.3426(5) 0.065(3) Uani 1 1 d . . . . .
H137 H -0.5803 1.7317 0.3594 0.078 Uiso 1 1 calc R . . . .
C127 C -0.2112(5) 0.9220(5) 0.6985(4) 0.050(2) Uani 1 1 d . . . . .
H127 H -0.2243 0.9498 0.7287 0.060 Uiso 1 1 calc R . . . .
C128 C -0.2078(5) 0.8452(5) 0.7039(5) 0.062(3) Uani 1 1 d . . . . .
H128 H -0.2200 0.8216 0.7370 0.074 Uiso 1 1 calc R . . . .
C105 C -0.1642(5) 1.7016(5) 0.2014(5) 0.063(3) Uani 1 1 d . . . . .
H105 H -0.1944 1.7320 0.2128 0.076 Uiso 1 1 calc R . . . .
C72 C -0.0335(4) 1.3870(4) -0.2773(4) 0.043(2) Uani 1 1 d . . . . .
H72 H -0.0821 1.3765 -0.2857 0.052 Uiso 1 1 calc R . . . .
C101 C -0.1075(7) 1.3663(5) 0.0398(5) 0.066(3) Uani 1 1 d . . . . .
H101 H -0.1389 1.3412 -0.0039 0.079 Uiso 1 1 calc R . . . .
C93 C 0.3138(5) 1.1550(5) 0.4481(6) 0.066(3) Uani 1 1 d . . . . .
H93 H 0.3485 1.1762 0.4361 0.079 Uiso 1 1 calc R . . . .
C94 C 0.3229(5) 1.1633(5) 0.5180(6) 0.061(3) Uani 1 1 d . . . . .
H94 H 0.3630 1.1913 0.5529 0.073 Uiso 1 1 calc R . . . .
C70 C 0.0604(6) 1.3805(6) -0.3162(5) 0.067(3) Uani 1 1 d . . . . .
H70 H 0.0747 1.3667 -0.3513 0.080 Uiso 1 1 calc R . . . .
C71 C -0.0114(6) 1.3651(5) -0.3290(4) 0.064(3) Uani 1 1 d . . . . .
H71 H -0.0450 1.3401 -0.3720 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P3 S4 1.947(2) . ?
P3 C60 1.828(6) . ?
P3 C61 1.813(7) . ?
P3 C67 1.800(7) . ?
S3 P4 1.954(2) . ?
P4 C54 1.810(7) . ?
P4 C47 1.818(5) . ?
P4 C48 1.803(7) . ?
P2 S2 1.950(2) . ?
P2 C31 1.820(7) . ?
P2 C25 1.802(7) . ?
P2 C24 1.832(6) . ?
S8 P8 1.953(2) . ?
P8 C133 1.814(7) . ?
P8 C132 1.815(6) . ?
P8 C139 1.823(7) . ?
P1 S1 1.952(2) . ?
P1 C18 1.806(7) . ?
P1 C11 1.824(6) . ?
P1 C12 1.810(7) . ?
S5 P5 1.951(3) . ?
P6 S6 1.950(3) . ?
P6 C97 1.809(7) . ?
P6 C103 1.804(6) . ?
P6 C96 1.815(6) . ?
P5 C84 1.813(7) . ?
P5 C90 1.807(7) . ?
P5 C83 1.819(6) . ?
P7 S7 1.948(3) . ?
P7 C125 1.826(7) . ?
P7 C119 1.834(6) . ?
P7 C126 1.804(7) . ?
N1 C5 1.324(8) . ?
N1 C1 1.346(7) . ?
N14 C118 1.328(8) . ?
N14 C114 1.345(7) . ?
N7 H7 0.8600 . ?
N7 C38 1.365(7) . ?
N7 C47 1.431(7) . ?
N5 C41 1.332(8) . ?
N5 C37 1.348(8) . ?
N2 C6 1.343(7) . ?
N2 C10 1.342(8) . ?
N13 C113 1.324(8) . ?
N13 C109 1.352(7) . ?
N9 C73 1.345(7) . ?
N9 C77 1.323(8) . ?
N11 H11 0.8600 . ?
N11 C74 1.363(7) . ?
N11 C83 1.429(8) . ?
N15 H15A 0.8600 . ?
N15 C110 1.363(7) . ?
N15 C119 1.431(8) . ?
N10 C82 1.334(8) . ?
N10 C78 1.346(7) . ?
N16 H16A 0.8600 . ?
N16 C115 1.369(7) . ?
N16 C132 1.424(7) . ?
N12 H12 0.8600 . ?
N12 C79 1.366(7) . ?
N12 C96 1.448(8) . ?
N4 H4 0.8600 . ?
N4 C7 1.361(7) . ?
N4 C24 1.437(8) . ?
N6 C42 1.341(7) . ?
N6 C43 1.333(8) . ?
N3 H3 0.8600 . ?
N3 C2 1.381(7) . ?
N3 C11 1.437(8) . ?
N8 H8 0.8600 . ?
N8 C46 1.380(7) . ?
N8 C60 1.438(7) . ?
C2 C3 1.388(8) . ?
C2 C1 1.428(8) . ?
C115 C116 1.393(8) . ?
C115 C114 1.436(8) . ?
C3 H3A 0.9300 . ?
C3 C4 1.372(8) . ?
C74 C73 1.437(8) . ?
C74 C75 1.394(8) . ?
C111 H111 0.9300 . ?
C111 C110 1.403(8) . ?
C111 C112 1.382(9) . ?
C118 H118 0.9300 . ?
C118 C117 1.363(9) . ?
C38 C39 1.399(8) . ?
C38 C37 1.420(9) . ?
C8 H8A 0.9300 . ?
C8 C9 1.379(8) . ?
C8 C7 1.394(8) . ?
C4 H4A 0.9300 . ?
C4 C5 1.390(9) . ?
C5 H5 0.9300 . ?
C80 H80 0.9300 . ?
C80 C79 1.403(8) . ?
C80 C81 1.378(9) . ?
C79 C78 1.417(9) . ?
C73 C78 1.483(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.364(8) . ?
C46 C45 1.402(8) . ?
C46 C42 1.429(8) . ?
C110 C109 1.432(8) . ?
C116 H116 0.9300 . ?
C116 C117 1.376(8) . ?
C59 H59 0.9300 . ?
C59 C54 1.383(10) . ?
C59 C58 1.386(10) . ?
C6 C7 1.441(9) . ?
C6 C1 1.476(8) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(9) . ?
C89 H89 0.9300 . ?
C89 C84 1.372(9) . ?
C89 C88 1.383(10) . ?
C142 H142 0.9300 . ?
C142 C141 1.372(9) . ?
C142 C143 1.366(10) . ?
C133 C134 1.369(9) . ?
C133 C138 1.370(10) . ?
C9 H9 0.9300 . ?
C131 H131 0.9300 . ?
C131 C130 1.391(10) . ?
C131 C126 1.376(10) . ?
C113 H113 0.9300 . ?
C113 C112 1.373(9) . ?
C23 H23 0.9300 . ?
C23 C18 1.395(9) . ?
C23 C22 1.396(10) . ?
C141 H141 0.9300 . ?
C141 C140 1.380(9) . ?
C54 C55 1.394(9) . ?
C123 H123 0.9300 . ?
C123 C122 1.380(10) . ?
C123 C124 1.393(10) . ?
C41 H41 0.9300 . ?
C41 C40 1.385(9) . ?
C114 C109 1.476(8) . ?
C40 H40 0.9300 . ?
C134 H134 0.9300 . ?
C134 C135 1.373(10) . ?
C45 H45 0.9300 . ?
C45 C44 1.375(8) . ?
C84 C85 1.367(10) . ?
C82 H82 0.9300 . ?
C82 C81 1.378(10) . ?
C81 H81 0.9300 . ?
C37 C42 1.498(8) . ?
C117 H117 0.9300 . ?
C77 H77 0.9300 . ?
C77 C76 1.385(9) . ?
C76 H76 0.9300 . ?
C76 C75 1.372(8) . ?
C112 H112 0.9300 . ?
C132 H13A 0.9700 . ?
C132 H13B 0.9700 . ?
C32 H32 0.9300 . ?
C32 C31 1.399(9) . ?
C32 C33 1.391(10) . ?
C108 H108 0.9300 . ?
C108 C103 1.383(10) . ?
C108 C107 1.361(10) . ?
C35 H35 0.9300 . ?
C35 C34 1.371(9) . ?
C35 C36 1.400(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C18 C19 1.393(9) . ?
C87 H87 0.9300 . ?
C87 C88 1.368(10) . ?
C87 C86 1.368(11) . ?
C122 H122 0.9300 . ?
C122 C121 1.396(11) . ?
C75 H75 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C140 H140 0.9300 . ?
C140 C139 1.393(9) . ?
C97 C98 1.393(10) . ?
C97 C102 1.382(9) . ?
C48 C49 1.395(10) . ?
C48 C53 1.401(9) . ?
C88 H88 0.9300 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C13 H13 0.9300 . ?
C13 C12 1.377(10) . ?
C13 C14 1.393(10) . ?
C31 C36 1.374(9) . ?
C44 H44 0.9300 . ?
C44 C43 1.377(9) . ?
C34 H34 0.9300 . ?
C34 C33 1.366(9) . ?
C103 C104 1.370(10) . ?
C61 C66 1.368(10) . ?
C61 C62 1.377(9) . ?
C36 H36 0.9300 . ?
C33 H33 0.9300 . ?
C125 C124 1.387(9) . ?
C125 C120 1.389(9) . ?
C58 H58 0.9300 . ?
C58 C57 1.371(10) . ?
C143 H143 0.9300 . ?
C143 C144 1.387(10) . ?
C124 H124 0.9300 . ?
C90 C91 1.410(10) . ?
C90 C95 1.388(9) . ?
C119 H11C 0.9700 . ?
C119 H11D 0.9700 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C12 C17 1.396(10) . ?
C27 H27 0.9300 . ?
C27 C28 1.366(11) . ?
C27 C26 1.392(10) . ?
C139 C144 1.383(9) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(10) . ?
C21 C20 1.380(11) . ?
C64 H64 0.9300 . ?
C64 C65 1.391(11) . ?
C64 C63 1.363(11) . ?
C49 H49 0.9300 . ?
C49 C50 1.384(11) . ?
C22 H22 0.9300 . ?
C25 C30 1.386(10) . ?
C25 C26 1.382(9) . ?
C66 H66 0.9300 . ?
C66 C65 1.380(10) . ?
C65 H65 0.9300 . ?
C68 H68 0.9300 . ?
C68 C67 1.399(10) . ?
C68 C69 1.391(11) . ?
C130 H130 0.9300 . ?
C130 C129 1.371(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.371(11) . ?
C63 H63 0.9300 . ?
C63 C62 1.379(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.366(11) . ?
C136 H136 0.9300 . ?
C136 C135 1.351(10) . ?
C136 C137 1.391(11) . ?
C43 H43 0.9300 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C121 H121 0.9300 . ?
C121 C120 1.375(10) . ?
C67 C72 1.398(9) . ?
C51 H51 0.9300 . ?
C51 C50 1.377(11) . ?
C51 C52 1.392(11) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(10) . ?
C50 H50 0.9300 . ?
C99 H99 0.9300 . ?
C99 C98 1.378(11) . ?
C99 C100 1.358(12) . ?
C55 H55 0.9300 . ?
C55 C56 1.379(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.393(11) . ?
C126 C127 1.397(10) . ?
C98 H98 0.9300 . ?
C120 H120 0.9300 . ?
C69 H69 0.9300 . ?
C69 C70 1.358(12) . ?
C62 H62 0.9300 . ?
C144 H144 0.9300 . ?
C86 H86 0.9300 . ?
C86 C85 1.377(11) . ?
C53 H53 0.9300 . ?
C53 C52 1.386(10) . ?
C129 H129 0.9300 . ?
C129 C128 1.373(12) . ?
C20 H20 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C85 H85 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.385(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.361(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(11) . ?
C29 H29 0.9300 . ?
C16 H16 0.9300 . ?
C52 H52 0.9300 . ?
C26 H26 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.374(11) . ?
C57 H57 0.9300 . ?
C107 H107 0.9300 . ?
C107 C106 1.367(11) . ?
C135 H135 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.354(12) . ?
C138 H138 0.9300 . ?
C138 C137 1.362(11) . ?
C102 H102 0.9300 . ?
C102 C101 1.397(12) . ?
C106 H106 0.9300 . ?
C106 C105 1.355(11) . ?
C95 H95 0.9300 . ?
C95 C94 1.419(11) . ?
C104 H104 0.9300 . ?
C104 C105 1.385(11) . ?
C100 H100 0.9300 . ?
C100 C101 1.370(13) . ?
C137 H137 0.9300 . ?
C127 H127 0.9300 . ?
C127 C128 1.393(11) . ?
C128 H128 0.9300 . ?
C105 H105 0.9300 . ?
C72 H72 0.9300 . ?
C72 C71 1.393(11) . ?
C101 H101 0.9300 . ?
C93 H93 0.9300 . ?
C93 C94 1.363(13) . ?
C94 H94 0.9300 . ?
C70 H70 0.9300 . ?
C70 C71 1.372(13) . ?
C71 H71 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
C60 P3 S4 111.2(2) . . ?
C61 P3 S4 114.4(2) . . ?
C61 P3 C60 103.3(3) . . ?
C67 P3 S4 114.1(2) . . ?
C67 P3 C60 106.6(3) . . ?
C67 P3 C61 106.5(3) . . ?
C54 P4 S3 114.3(2) . . ?
C54 P4 C47 102.6(3) . . ?
C47 P4 S3 112.1(2) . . ?
C48 P4 S3 114.0(2) . . ?
C48 P4 C54 107.5(3) . . ?
C48 P4 C47 105.2(3) . . ?
C31 P2 S2 114.0(2) . . ?
C31 P2 C24 107.5(3) . . ?
C25 P2 S2 114.7(2) . . ?
C25 P2 C31 105.1(3) . . ?
C25 P2 C24 104.2(3) . . ?
C24 P2 S2 110.6(2) . . ?
C133 P8 S8 114.4(2) . . ?
C133 P8 C132 104.2(3) . . ?
C133 P8 C139 106.3(3) . . ?
C132 P8 S8 110.6(2) . . ?
C132 P8 C139 106.0(3) . . ?
C139 P8 S8 114.6(2) . . ?
C18 P1 S1 113.8(2) . . ?
C18 P1 C11 107.4(3) . . ?
C18 P1 C12 106.3(3) . . ?
C11 P1 S1 111.2(2) . . ?
C12 P1 S1 114.4(2) . . ?
C12 P1 C11 102.9(3) . . ?
C97 P6 S6 113.5(2) . . ?
C97 P6 C96 106.3(3) . . ?
C103 P6 S6 114.1(2) . . ?
C103 P6 C97 108.1(3) . . ?
C103 P6 C96 101.0(3) . . ?
C96 P6 S6 112.8(3) . . ?
C84 P5 S5 114.5(2) . . ?
C84 P5 C83 103.7(3) . . ?
C90 P5 S5 113.5(3) . . ?
C90 P5 C84 107.9(3) . . ?
C90 P5 C83 105.3(3) . . ?
C83 P5 S5 111.1(2) . . ?
C125 P7 S7 113.6(2) . . ?
C125 P7 C119 106.4(3) . . ?
C119 P7 S7 112.7(2) . . ?
C126 P7 S7 114.7(3) . . ?
C126 P7 C125 107.1(3) . . ?
C126 P7 C119 101.5(3) . . ?
C5 N1 C1 120.7(6) . . ?
C118 N14 C114 120.8(5) . . ?
C38 N7 H7 118.9 . . ?
C38 N7 C47 122.2(5) . . ?
C47 N7 H7 118.9 . . ?
C41 N5 C37 120.1(6) . . ?
C10 N2 C6 120.4(6) . . ?
C113 N13 C109 120.9(6) . . ?
C77 N9 C73 121.3(6) . . ?
C74 N11 H11 118.7 . . ?
C74 N11 C83 122.6(5) . . ?
C83 N11 H11 118.7 . . ?
C110 N15 H15A 118.6 . . ?
C110 N15 C119 122.7(5) . . ?
C119 N15 H15A 118.6 . . ?
C82 N10 C78 120.2(6) . . ?
C115 N16 H16A 118.5 . . ?
C115 N16 C132 123.1(5) . . ?
C132 N16 H16A 118.5 . . ?
C79 N12 H12 118.9 . . ?
C79 N12 C96 122.2(5) . . ?
C96 N12 H12 118.9 . . ?
C7 N4 H4 118.8 . . ?
C7 N4 C24 122.4(5) . . ?
C24 N4 H4 118.8 . . ?
C43 N6 C42 119.9(6) . . ?
C2 N3 H3 119.6 . . ?
C2 N3 C11 120.8(5) . . ?
C11 N3 H3 119.6 . . ?
C46 N8 H8 119.3 . . ?
C46 N8 C60 121.4(5) . . ?
C60 N8 H8 119.3 . . ?
N3 C2 C3 121.9(6) . . ?
N3 C2 C1 120.7(5) . . ?
C3 C2 C1 117.4(5) . . ?
N16 C115 C116 121.5(6) . . ?
N16 C115 C114 121.8(5) . . ?
C116 C115 C114 116.6(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3A 119.4 . . ?
N11 C74 C73 121.1(5) . . ?
N11 C74 C75 121.6(6) . . ?
C75 C74 C73 117.3(5) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 H111 119.8 . . ?
C112 C111 C110 120.3(6) . . ?
N14 C118 H118 118.9 . . ?
N14 C118 C117 122.2(6) . . ?
C117 C118 H118 118.9 . . ?
N7 C38 C39 121.7(6) . . ?
N7 C38 C37 121.4(5) . . ?
C39 C38 C37 116.9(5) . . ?
C9 C8 H8A 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C7 C8 H8A 119.7 . . ?
C3 C4 H4A 121.0 . . ?
C3 C4 C5 118.0(6) . . ?
C5 C4 H4A 121.0 . . ?
N1 C5 C4 122.5(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C81 C80 C79 120.2(6) . . ?
N12 C79 C80 120.4(6) . . ?
N12 C79 C78 122.1(5) . . ?
C80 C79 C78 117.4(5) . . ?
N9 C73 C74 119.7(5) . . ?
N9 C73 C78 116.6(5) . . ?
C74 C73 C78 123.7(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(6) . . ?
C40 C39 H39 119.6 . . ?
N8 C46 C45 121.2(6) . . ?
N8 C46 C42 121.4(5) . . ?
C45 C46 C42 117.3(5) . . ?
N15 C110 C111 121.0(6) . . ?
N15 C110 C109 122.0(5) . . ?
C111 C110 C109 117.0(5) . . ?
C115 C116 H116 119.7 . . ?
C117 C116 C115 120.7(6) . . ?
C117 C116 H116 119.7 . . ?
C54 C59 H59 119.8 . . ?
C54 C59 C58 120.3(7) . . ?
C58 C59 H59 119.8 . . ?
N2 C6 C7 120.7(5) . . ?
N2 C6 C1 116.3(5) . . ?
C7 C6 C1 122.9(5) . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C9 121.9(6) . . ?
C9 C10 H10 119.0 . . ?
C84 C89 H89 119.2 . . ?
C84 C89 C88 121.6(7) . . ?
C88 C89 H89 119.2 . . ?
C141 C142 H142 119.4 . . ?
C143 C142 H142 119.4 . . ?
C143 C142 C141 121.2(7) . . ?
C134 C133 P8 123.0(5) . . ?
C134 C133 C138 117.7(7) . . ?
C138 C133 P8 119.3(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(6) . . ?
C10 C9 H9 120.3 . . ?
C130 C131 H131 119.5 . . ?
C126 C131 H131 119.5 . . ?
C126 C131 C130 121.0(8) . . ?
N13 C113 H113 118.9 . . ?
N13 C113 C112 122.3(6) . . ?
C112 C113 H113 118.9 . . ?
N4 C7 C8 121.8(6) . . ?
N4 C7 C6 121.4(5) . . ?
C8 C7 C6 116.7(5) . . ?
C18 C23 H23 119.9 . . ?
C18 C23 C22 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C142 C141 H141 120.5 . . ?
C142 C141 C140 119.1(7) . . ?
C140 C141 H141 120.5 . . ?
C59 C54 P4 122.7(5) . . ?
C59 C54 C55 118.6(6) . . ?
C55 C54 P4 118.6(5) . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.2(7) . . ?
C124 C123 H123 119.9 . . ?
N5 C41 H41 119.1 . . ?
N5 C41 C40 121.9(6) . . ?
C40 C41 H41 119.1 . . ?
N14 C114 C115 120.3(5) . . ?
N14 C114 C109 116.4(5) . . ?
C115 C114 C109 123.3(5) . . ?
C39 C40 C41 119.1(6) . . ?
C39 C40 H40 120.5 . . ?
C41 C40 H40 120.5 . . ?
C133 C134 H134 119.1 . . ?
C133 C134 C135 121.8(7) . . ?
C135 C134 H134 119.1 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 119.9(6) . . ?
C44 C45 H45 120.0 . . ?
C89 C84 P5 122.2(5) . . ?
C85 C84 P5 119.6(6) . . ?
C85 C84 C89 118.2(7) . . ?
N10 C82 H82 118.8 . . ?
N10 C82 C81 122.4(6) . . ?
C81 C82 H82 118.8 . . ?
C80 C81 H81 120.6 . . ?
C82 C81 C80 118.8(6) . . ?
C82 C81 H81 120.6 . . ?
N5 C37 C38 121.2(5) . . ?
N5 C37 C42 115.2(5) . . ?
C38 C37 C42 123.6(5) . . ?
C118 C117 C116 119.2(6) . . ?
C118 C117 H117 120.4 . . ?
C116 C117 H117 120.4 . . ?
N9 C77 H77 118.9 . . ?
N9 C77 C76 122.3(6) . . ?
C76 C77 H77 118.9 . . ?
C77 C76 H76 120.8 . . ?
C75 C76 C77 118.4(6) . . ?
C75 C76 H76 120.8 . . ?
C111 C112 H112 120.5 . . ?
C113 C112 C111 119.1(6) . . ?
C113 C112 H112 120.5 . . ?
P8 C132 H13A 109.9 . . ?
P8 C132 H13B 109.9 . . ?
N16 C132 P8 109.1(4) . . ?
N16 C132 H13A 109.9 . . ?
N16 C132 H13B 109.9 . . ?
H13A C132 H13B 108.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(6) . . ?
C103 C108 H108 119.6 . . ?
C107 C108 H108 119.6 . . ?
C107 C108 C103 120.8(7) . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
P4 C47 H47A 109.7 . . ?
P4 C47 H47B 109.7 . . ?
N7 C47 P4 109.8(4) . . ?
N7 C47 H47A 109.7 . . ?
N7 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C23 C18 P1 121.9(5) . . ?
C19 C18 P1 119.6(5) . . ?
C19 C18 C23 118.5(7) . . ?
C88 C87 H87 119.9 . . ?
C88 C87 C86 120.2(7) . . ?
C86 C87 H87 119.9 . . ?
C123 C122 H122 120.2 . . ?
C123 C122 C121 119.5(8) . . ?
C121 C122 H122 120.2 . . ?
C74 C75 H75 119.5 . . ?
C76 C75 C74 120.9(6) . . ?
C76 C75 H75 119.5 . . ?
P1 C11 H11A 109.8 . . ?
P1 C11 H11B 109.8 . . ?
N3 C11 P1 109.5(4) . . ?
N3 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N13 C109 C110 120.3(5) . . ?
N13 C109 C114 116.1(5) . . ?
C110 C109 C114 123.6(5) . . ?
N6 C42 C46 121.0(5) . . ?
N6 C42 C37 115.6(5) . . ?
C46 C42 C37 123.4(5) . . ?
C141 C140 H140 119.6 . . ?
C141 C140 C139 120.8(6) . . ?
C139 C140 H140 119.6 . . ?
C98 C97 P6 122.0(5) . . ?
C102 C97 P6 118.8(6) . . ?
C102 C97 C98 119.1(7) . . ?
C49 C48 P4 122.1(5) . . ?
C49 C48 C53 119.4(7) . . ?
C53 C48 P4 118.5(6) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 C89 119.0(8) . . ?
C87 C88 H88 120.5 . . ?
P3 C60 H60A 110.1 . . ?
P3 C60 H60B 110.1 . . ?
N8 C60 P3 108.2(4) . . ?
N8 C60 H60A 110.1 . . ?
N8 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.7(8) . . ?
C14 C13 H13 119.2 . . ?
C32 C31 P2 121.9(5) . . ?
C36 C31 P2 118.3(5) . . ?
C36 C31 C32 119.7(6) . . ?
C45 C44 H44 120.5 . . ?
C45 C44 C43 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C35 C34 H34 119.4 . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H34 119.4 . . ?
C108 C103 P6 123.0(5) . . ?
C104 C103 P6 118.9(6) . . ?
C104 C103 C108 117.9(6) . . ?
C66 C61 P3 120.9(5) . . ?
C66 C61 C62 119.1(6) . . ?
C62 C61 P3 120.0(5) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 C35 119.9(6) . . ?
C31 C36 H36 120.1 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C124 C125 P7 122.4(5) . . ?
C124 C125 C120 119.1(7) . . ?
C120 C125 P7 118.4(5) . . ?
N10 C78 C79 121.0(6) . . ?
N10 C78 C73 115.6(5) . . ?
C79 C78 C73 123.4(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 C59 120.7(8) . . ?
C57 C58 H58 119.7 . . ?
C142 C143 H143 120.0 . . ?
C142 C143 C144 120.1(7) . . ?
C144 C143 H143 120.0 . . ?
N1 C1 C2 120.2(5) . . ?
N1 C1 C6 116.1(5) . . ?
C2 C1 C6 123.7(5) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.3(7) . . ?
C125 C124 H124 119.8 . . ?
C91 C90 P5 121.8(6) . . ?
C95 C90 P5 118.6(6) . . ?
C95 C90 C91 119.6(7) . . ?
P7 C119 H11C 109.7 . . ?
P7 C119 H11D 109.7 . . ?
N15 C119 P7 109.8(4) . . ?
N15 C119 H11C 109.7 . . ?
N15 C119 H11D 109.7 . . ?
H11C C119 H11D 108.2 . . ?
P6 C96 H96A 109.6 . . ?
P6 C96 H96B 109.6 . . ?
N12 C96 P6 110.4(4) . . ?
N12 C96 H96A 109.6 . . ?
N12 C96 H96B 109.6 . . ?
H96A C96 H96B 108.1 . . ?
C13 C12 P1 123.0(5) . . ?
C13 C12 C17 118.7(7) . . ?
C17 C12 P1 118.2(6) . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.6(7) . . ?
C26 C27 H27 119.7 . . ?
C140 C139 P8 121.5(5) . . ?
C144 C139 P8 119.3(5) . . ?
C144 C139 C140 119.1(6) . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(8) . . ?
C20 C21 H21 120.1 . . ?
C65 C64 H64 120.4 . . ?
C63 C64 H64 120.4 . . ?
C63 C64 C65 119.2(7) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(7) . . ?
C50 C49 H49 120.0 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(7) . . ?
C21 C22 H22 119.9 . . ?
C30 C25 P2 122.0(5) . . ?
C26 C25 P2 119.5(6) . . ?
C26 C25 C30 118.5(7) . . ?
C61 C66 H66 119.5 . . ?
C61 C66 C65 121.1(7) . . ?
C65 C66 H66 119.5 . . ?
C64 C65 H65 120.2 . . ?
C66 C65 C64 119.5(8) . . ?
C66 C65 H65 120.2 . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C69 C68 C67 120.3(8) . . ?
C131 C130 H130 120.3 . . ?
C129 C130 C131 119.4(8) . . ?
C129 C130 H130 120.3 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(7) . . ?
C29 C28 H28 120.3 . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.9(7) . . ?
C62 C63 H63 119.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(8) . . ?
C15 C14 H14 120.5 . . ?
C135 C136 H136 119.9 . . ?
C135 C136 C137 120.3(7) . . ?
C137 C136 H136 119.9 . . ?
N6 C43 C44 122.8(6) . . ?
N6 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
P5 C83 H83A 109.8 . . ?
P5 C83 H83B 109.8 . . ?
N11 C83 P5 109.2(4) . . ?
N11 C83 H83A 109.8 . . ?
N11 C83 H83B 109.8 . . ?
H83A C83 H83B 108.3 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0(7) . . ?
C120 C121 H121 120.0 . . ?
C68 C67 P3 122.3(5) . . ?
C72 C67 P3 119.4(6) . . ?
C72 C67 C68 118.3(7) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.7(8) . . ?
C52 C51 H51 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19 119.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(8) . . ?
C51 C50 H50 119.7 . . ?
C98 C99 H99 119.4 . . ?
C100 C99 H99 119.4 . . ?
C100 C99 C98 121.3(9) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(7) . . ?
C56 C55 H55 119.8 . . ?
C90 C91 H91 120.4 . . ?
C92 C91 C90 119.1(8) . . ?
C92 C91 H91 120.4 . . ?
C131 C126 P7 122.8(6) . . ?
C131 C126 C127 119.3(7) . . ?
C127 C126 P7 117.9(6) . . ?
C97 C98 H98 120.1 . . ?
C99 C98 C97 119.8(8) . . ?
C99 C98 H98 120.1 . . ?
C125 C120 H120 119.6 . . ?
C121 C120 C125 120.9(7) . . ?
C121 C120 H120 119.6 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.2(9) . . ?
C70 C69 H69 119.9 . . ?
C61 C62 C63 120.2(7) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C143 C144 H144 120.1 . . ?
C139 C144 C143 119.8(7) . . ?
C139 C144 H144 120.1 . . ?
C87 C86 H86 120.1 . . ?
C87 C86 C85 119.8(8) . . ?
C85 C86 H86 120.1 . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.8(7) . . ?
C52 C53 H53 120.1 . . ?
C130 C129 H129 119.7 . . ?
C130 C129 C128 120.5(8) . . ?
C128 C129 H129 119.7 . . ?
C21 C20 C19 120.3(7) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
P2 C24 H24A 110.2 . . ?
P2 C24 H24B 110.2 . . ?
N4 C24 P2 107.6(4) . . ?
N4 C24 H24A 110.2 . . ?
N4 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C84 C85 C86 121.1(8) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 H85 119.4 . . ?
C12 C17 H17 120.7 . . ?
C16 C17 C12 118.7(8) . . ?
C16 C17 H17 120.7 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.1(7) . . ?
C29 C30 H30 119.4 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(8) . . ?
C30 C29 H29 119.8 . . ?
C17 C16 H16 119.0 . . ?
C15 C16 C17 122.0(8) . . ?
C15 C16 H16 119.0 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(8) . . ?
C53 C52 H52 119.8 . . ?
C27 C26 H26 120.1 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.1 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(8) . . ?
C57 C56 H56 119.7 . . ?
C58 C57 C56 119.4(7) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C108 C107 H107 119.8 . . ?
C108 C107 C106 120.4(8) . . ?
C106 C107 H107 119.8 . . ?
C134 C135 H135 120.3 . . ?
C136 C135 C134 119.4(8) . . ?
C136 C135 H135 120.3 . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.2(9) . . ?
C93 C92 H92 119.4 . . ?
C133 C138 H138 119.0 . . ?
C137 C138 C133 121.9(8) . . ?
C137 C138 H138 119.0 . . ?
C97 C102 H102 120.1 . . ?
C97 C102 C101 119.8(8) . . ?
C101 C102 H102 120.1 . . ?
C107 C106 H106 119.9 . . ?
C105 C106 C107 120.3(7) . . ?
C105 C106 H106 119.9 . . ?
C90 C95 H95 120.5 . . ?
C90 C95 C94 118.9(8) . . ?
C94 C95 H95 120.5 . . ?
C103 C104 H104 119.3 . . ?
C103 C104 C105 121.3(8) . . ?
C105 C104 H104 119.3 . . ?
C99 C100 H100 120.1 . . ?
C99 C100 C101 119.7(9) . . ?
C101 C100 H100 120.1 . . ?
C136 C137 H137 120.6 . . ?
C138 C137 C136 118.9(8) . . ?
C138 C137 H137 120.6 . . ?
C126 C127 H127 120.3 . . ?
C128 C127 C126 119.3(8) . . ?
C128 C127 H127 120.3 . . ?
C129 C128 C127 120.4(9) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C106 C105 C104 119.3(8) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
C67 C72 H72 119.7 . . ?
C71 C72 C67 120.5(8) . . ?
C71 C72 H72 119.7 . . ?
C102 C101 H101 119.9 . . ?
C100 C101 C102 120.2(8) . . ?
C100 C101 H101 119.9 . . ?
C92 C93 H93 119.7 . . ?
C92 C93 C94 120.6(9) . . ?
C94 C93 H93 119.7 . . ?
C95 C94 H94 119.7 . . ?
C93 C94 C95 120.5(9) . . ?
C93 C94 H94 119.7 . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(9) . . ?
C71 C70 H70 119.4 . . ?
C72 C71 H71 120.2 . . ?
C70 C71 C72 119.5(8) . . ?
C70 C71 H71 120.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.913
_oxdiff_exptl_absorpt_empirical_full_min 0.484
####################################################################### 
# 
# 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_comp_6
_database_code_depnum_ccdc_archive 'CCDC 2103014'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 B2 F4 N4 P2 S2'
_chemical_formula_sum            'C36 H30 B2 F4 N4 P2 S2'
_chemical_formula_weight         742.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   8.8004(3)
_cell_length_b                   13.4350(5)
_cell_length_c                   15.5523(4)
_cell_angle_alpha                108.367(3)
_cell_angle_beta                 96.762(3)
_cell_angle_gamma                90.049(3)
_cell_volume                     1731.58(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12002
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3370
_cell_measurement_theta_min      2.3420
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (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    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24915
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.332
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-108.00  360
  2  ω    -85.50  19.00   0.50   10.00    --  -20.00 -72.00-108.00  209
  3  ω    -77.50  10.50   0.50   10.00    --  -20.00 -72.00  36.00  176
  4  ω    -50.50   2.00   0.50   10.00    --  -20.00  72.00-180.00  105
  5  ω     -9.00  21.50   0.50   10.00    --  -20.00  72.00 -36.00   61
  6  ω   -110.00  25.00   0.50   10.00    --  -20.00   0.00-180.00  270
  7  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  258
  8  ω    -68.50 -35.50   0.50   10.00    --  -20.00 -72.00 -36.00   66
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261755000
_diffrn_orient_matrix_UB_12      -0.0120007000
_diffrn_orient_matrix_UB_13      -0.0471844000
_diffrn_orient_matrix_UB_21      0.0124965000
_diffrn_orient_matrix_UB_22      -0.0538947000
_diffrn_orient_matrix_UB_23      -0.0065324000
_diffrn_orient_matrix_UB_31      -0.0758730000
_diffrn_orient_matrix_UB_32      -0.0071354000
_diffrn_orient_matrix_UB_33      0.0087539000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4739
_reflns_number_total             6106
_reflns_odcompleteness_completeness 90.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.16
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.050
_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)+(0.0397P)²+0.7912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C31-C36 \\sim C31-C36A
 with sigma of 0.02
 C34-C35 \\sim C34-C35A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C31-C35 \\sim C31-C35A
 with sigma of 0.04
 C34-C36 \\sim C34-C36A
 with sigma of 0.04
3. Others
 Fixed Sof: H34(0.68) H34A(0.32) C36(0.68) H36(0.68) C35(0.68) H35(0.68)
 C36A(0.32) H36A(0.32) C35A(0.32) H35A(0.32)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C24(H24A,H24B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C9(H9), C23(H23), C17(H17), C30(H30),
 C19(H19), C8(H8), C16(H16), C20(H20), C26(H26), C29(H29), C13(H13), C21(H21),
 C15(H15), C22(H22), C28(H28), C14(H14), C27(H27), C32(H32), C33(H33), C34(H34),
  C34(H34A), C36(H36), C35(H35), C36A(H36A), C35A(H35A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.48205(7) 0.21836(5) 0.88746(5) 0.02235(17) Uani 1 1 d . . . . .
S1 S 0.37441(8) 0.15908(6) 0.76514(5) 0.03363(19) Uani 1 1 d . . . . .
P2 P 0.71813(8) 0.25060(5) 0.48078(5) 0.02498(18) Uani 1 1 d . . . . .
S2 S 0.84948(9) 0.23893(6) 0.58660(6) 0.0411(2) Uani 1 1 d . . . . .
F4 F 0.29837(17) 0.55942(11) 0.86090(10) 0.0322(4) Uani 1 1 d . . . . .
F1 F 0.86534(17) 0.52783(12) 0.63050(10) 0.0359(4) Uani 1 1 d . . . . .
F2 F 0.65560(18) 0.62272(11) 0.67188(10) 0.0336(4) Uani 1 1 d . . . . .
F3 F 0.18255(15) 0.40179(12) 0.84275(10) 0.0323(4) Uani 1 1 d . . . . .
N1 N 0.7265(2) 0.49673(15) 0.74588(14) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.3246(2) 0.42086(16) 0.72406(14) 0.0217(5) Uani 1 1 d . . . . .
N3 N 0.4562(2) 0.41762(16) 0.87404(14) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.6168(2) 0.44099(16) 0.58202(14) 0.0241(5) Uani 1 1 d . . . . .
C3 C 0.7337(3) 0.45380(19) 0.90773(18) 0.0229(6) Uani 1 1 d . . . . .
H3 H 0.7380 0.4388 0.9637 0.028 Uiso 1 1 calc R . . . .
C11 C 0.4507(3) 0.35959(19) 0.93812(17) 0.0226(6) Uani 1 1 d . . . . .
H11A H 0.3495 0.3680 0.9609 0.027 Uiso 1 1 calc R . . . .
H11B H 0.5298 0.3898 0.9910 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8650(3) 0.4847(2) 0.88150(18) 0.0266(6) Uani 1 1 d . . . . .
H4 H 0.9600 0.4907 0.9191 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5937(3) 0.44443(18) 0.85208(17) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.8585(3) 0.5067(2) 0.80078(18) 0.0250(6) Uani 1 1 d . . . . .
H5 H 0.9492 0.5294 0.7836 0.030 Uiso 1 1 calc R . . . .
C1 C 0.5942(3) 0.46438(19) 0.76826(17) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.4193(3) 0.16460(19) 0.97145(18) 0.0235(6) Uani 1 1 d . . . . .
C18 C 0.6885(3) 0.20851(19) 0.89212(18) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.2037(3) 0.3813(2) 0.66189(18) 0.0258(6) Uani 1 1 d . . . . .
H10 H 0.1090 0.3694 0.6814 0.031 Uiso 1 1 calc R . . . .
C6 C 0.4634(3) 0.43813(18) 0.69806(17) 0.0207(6) Uani 1 1 d . . . . .
C24 C 0.6620(3) 0.38610(19) 0.49289(17) 0.0246(6) Uani 1 1 d . . . . .
H24A H 0.7490 0.4257 0.4823 0.030 Uiso 1 1 calc R . . . .
H24B H 0.5756 0.3843 0.4454 0.030 Uiso 1 1 calc R . . . .
C9 C 0.2138(3) 0.3573(2) 0.57002(18) 0.0269(6) Uani 1 1 d . . . . .
H9 H 0.1268 0.3285 0.5268 0.032 Uiso 1 1 calc R . . . .
C23 C 0.7550(3) 0.1869(2) 0.8114(2) 0.0304(7) Uani 1 1 d . . . . .
H23 H 0.6922 0.1704 0.7544 0.037 Uiso 1 1 calc R . . . .
C7 C 0.4777(3) 0.41785(19) 0.60484(17) 0.0222(6) Uani 1 1 d . . . . .
C25 C 0.5403(3) 0.1729(2) 0.45783(18) 0.0259(6) Uani 1 1 d . . . . .
C17 C 0.3509(3) 0.0639(2) 0.9405(2) 0.0310(7) Uani 1 1 d . . . . .
H17 H 0.3422 0.0245 0.8775 0.037 Uiso 1 1 calc R . . . .
C30 C 0.4866(3) 0.1446(2) 0.5275(2) 0.0309(7) Uani 1 1 d . . . . .
H30 H 0.5466 0.1611 0.5855 0.037 Uiso 1 1 calc R . . . .
C19 C 0.7818(3) 0.2312(2) 0.9749(2) 0.0279(6) Uani 1 1 d . . . . .
H19 H 0.7371 0.2460 1.0300 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3495(3) 0.3751(2) 0.54095(18) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.3566 0.3584 0.4775 0.030 Uiso 1 1 calc R . . . .
C16 C 0.2957(3) 0.0214(2) 1.0014(2) 0.0385(7) Uani 1 1 d . . . . .
H16 H 0.2511 -0.0478 0.9800 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9395(3) 0.2326(2) 0.9776(2) 0.0353(7) Uani 1 1 d . . . . .
H20 H 1.0031 0.2475 1.0343 0.042 Uiso 1 1 calc R . . . .
C26 C 0.4531(3) 0.1465(2) 0.3732(2) 0.0384(7) Uani 1 1 d . . . . .
H26 H 0.4900 0.1645 0.3248 0.046 Uiso 1 1 calc R . . . .
C29 C 0.3458(3) 0.0925(2) 0.5128(2) 0.0398(8) Uani 1 1 d . . . . .
H29 H 0.3087 0.0740 0.5609 0.048 Uiso 1 1 calc R . . . .
C13 C 0.4283(3) 0.2213(2) 1.0636(2) 0.0356(7) Uani 1 1 d . . . . .
H13 H 0.4743 0.2901 1.0856 0.043 Uiso 1 1 calc R . . . .
C21 C 1.0041(3) 0.2120(2) 0.8967(2) 0.0418(8) Uani 1 1 d . . . . .
H21 H 1.1124 0.2137 0.8983 0.050 Uiso 1 1 calc R . . . .
C15 C 0.3048(3) 0.0780(3) 1.0923(2) 0.0438(8) Uani 1 1 d . . . . .
H15 H 0.2656 0.0483 1.1335 0.053 Uiso 1 1 calc R . . . .
C22 C 0.9131(3) 0.1895(2) 0.8150(2) 0.0396(8) Uani 1 1 d . . . . .
H22 H 0.9586 0.1755 0.7601 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2594(3) 0.0673(3) 0.4288(2) 0.0458(8) Uani 1 1 d . . . . .
H28 H 0.1626 0.0314 0.4189 0.055 Uiso 1 1 calc R . . . .
C14 C 0.3706(4) 0.1781(3) 1.1239(2) 0.0455(8) Uani 1 1 d . . . . .
H14 H 0.3766 0.2174 1.1868 0.055 Uiso 1 1 calc R . . . .
C27 C 0.3131(4) 0.0941(3) 0.3587(2) 0.0505(9) Uani 1 1 d . . . . .
H27 H 0.2535 0.0764 0.3006 0.061 Uiso 1 1 calc R . . . .
B2 B 0.3119(3) 0.4503(2) 0.8297(2) 0.0233(7) Uani 1 1 d . . . . .
B1 B 0.7199(3) 0.5238(2) 0.6536(2) 0.0261(7) Uani 1 1 d . . . . .
C31 C 0.8013(3) 0.2117(2) 0.3742(2) 0.0322(7) Uani 1 1 d D . . . .
C32 C 0.8399(4) 0.1099(2) 0.3374(2) 0.0463(8) Uani 1 1 d . . . . .
H32 H 0.8208 0.0606 0.3677 0.056 Uiso 1 1 calc R . . . .
C33 C 0.9060(4) 0.0770(3) 0.2573(2) 0.0533(9) Uani 1 1 d . . . . .
H33 H 0.9311 0.0056 0.2331 0.064 Uiso 1 1 calc R . . . .
C34 C 0.9353(4) 0.1453(3) 0.2133(3) 0.0597(11) Uani 1 1 d D . . . .
H34 H 0.9987 0.1262 0.1657 0.072 Uiso 0.68 1 calc R . P A 1
H34A H 0.9363 0.1272 0.1492 0.072 Uiso 0.32 1 calc R . P B 2
C36 C 0.8052(7) 0.2791(4) 0.3193(4) 0.0457(14) Uani 0.68 1 d D . P C 1
H36 H 0.7628 0.3464 0.3384 0.055 Uiso 0.68 1 calc R . P C 1
C35 C 0.8704(8) 0.2472(4) 0.2384(4) 0.0518(15) Uani 0.68 1 d D . P C 1
H35 H 0.8721 0.2910 0.2011 0.062 Uiso 0.68 1 calc R . P C 1
C36A C 0.8922(12) 0.2793(8) 0.3511(7) 0.036(3) Uani 0.32 1 d D . P C 2
H36A H 0.9066 0.3506 0.3884 0.043 Uiso 0.32 1 calc R . P C 2
C35A C 0.9630(13) 0.2429(8) 0.2729(7) 0.046(3) Uani 0.32 1 d D . P C 2
H35A H 1.0341 0.2884 0.2607 0.055 Uiso 0.32 1 calc R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 S1 1.9418(10) . ?
P1 C11 1.846(2) . ?
P1 C12 1.815(3) . ?
P1 C18 1.816(3) . ?
P2 S2 1.9453(10) . ?
P2 C24 1.844(3) . ?
P2 C25 1.816(3) . ?
P2 C31 1.816(3) . ?
F4 B2 1.402(3) . ?
F1 B1 1.375(3) . ?
F2 B1 1.403(3) . ?
F3 B2 1.378(3) . ?
N1 C5 1.338(3) . ?
N1 C1 1.362(3) . ?
N1 B1 1.582(4) . ?
N2 C10 1.335(3) . ?
N2 C6 1.373(3) . ?
N2 B2 1.581(4) . ?
N3 C11 1.451(3) . ?
N3 C2 1.373(3) . ?
N3 B2 1.505(3) . ?
N4 C24 1.452(3) . ?
N4 C7 1.376(3) . ?
N4 B1 1.510(4) . ?
C3 C4 1.375(4) . ?
C3 C2 1.402(3) . ?
C4 C5 1.373(4) . ?
C2 C1 1.412(3) . ?
C1 C6 1.450(3) . ?
C12 C17 1.394(4) . ?
C12 C13 1.388(4) . ?
C18 C23 1.394(4) . ?
C18 C19 1.388(4) . ?
C10 C9 1.376(4) . ?
C6 C7 1.409(3) . ?
C9 C8 1.372(4) . ?
C23 C22 1.387(4) . ?
C7 C8 1.402(3) . ?
C25 C30 1.387(4) . ?
C25 C26 1.383(4) . ?
C17 C16 1.380(4) . ?
C30 C29 1.381(4) . ?
C19 C20 1.383(4) . ?
C16 C15 1.371(4) . ?
C20 C21 1.390(4) . ?
C26 C27 1.377(4) . ?
C29 C28 1.374(4) . ?
C13 C14 1.389(4) . ?
C21 C22 1.366(4) . ?
C15 C14 1.379(4) . ?
C28 C27 1.382(4) . ?
C31 C32 1.366(4) . ?
C31 C36 1.430(6) . ?
C31 C36A 1.366(9) . ?
C32 C33 1.382(4) . ?
C33 C34 1.347(5) . ?
C34 C35 1.439(6) . ?
C34 C35A 1.348(10) . ?
C36 C35 1.388(6) . ?
C36A C35A 1.383(12) . ?

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 P1 S1 112.74(9) . . ?
C12 P1 S1 114.66(9) . . ?
C12 P1 C11 101.99(11) . . ?
C12 P1 C18 107.93(12) . . ?
C18 P1 S1 113.36(9) . . ?
C18 P1 C11 105.14(11) . . ?
C24 P2 S2 113.20(9) . . ?
C25 P2 S2 112.58(9) . . ?
C25 P2 C24 105.79(12) . . ?
C25 P2 C31 105.60(13) . . ?
C31 P2 S2 115.60(10) . . ?
C31 P2 C24 103.08(12) . . ?
C5 N1 C1 121.1(2) . . ?
C5 N1 B1 120.6(2) . . ?
C1 N1 B1 118.3(2) . . ?
C10 N2 C6 120.9(2) . . ?
C10 N2 B2 121.1(2) . . ?
C6 N2 B2 118.0(2) . . ?
C11 N3 B2 121.2(2) . . ?
C2 N3 C11 120.8(2) . . ?
C2 N3 B2 118.0(2) . . ?
C24 N4 B1 122.0(2) . . ?
C7 N4 C24 120.7(2) . . ?
C7 N4 B1 117.3(2) . . ?
C4 C3 C2 120.1(2) . . ?
N3 C11 P1 113.00(17) . . ?
C5 C4 C3 119.8(2) . . ?
N3 C2 C3 124.2(2) . . ?
N3 C2 C1 118.0(2) . . ?
C3 C2 C1 117.8(2) . . ?
N1 C5 C4 121.1(2) . . ?
N1 C1 C2 120.0(2) . . ?
N1 C1 C6 117.1(2) . . ?
C2 C1 C6 122.3(2) . . ?
C17 C12 P1 118.0(2) . . ?
C13 C12 P1 123.0(2) . . ?
C13 C12 C17 118.9(3) . . ?
C23 C18 P1 119.0(2) . . ?
C19 C18 P1 121.3(2) . . ?
C19 C18 C23 119.5(2) . . ?
N2 C10 C9 121.2(2) . . ?
N2 C6 C1 117.2(2) . . ?
N2 C6 C7 119.8(2) . . ?
C7 C6 C1 122.5(2) . . ?
N4 C24 P2 113.12(18) . . ?
C8 C9 C10 120.0(2) . . ?
C22 C23 C18 119.6(3) . . ?
N4 C7 C6 118.0(2) . . ?
N4 C7 C8 123.9(2) . . ?
C8 C7 C6 118.1(2) . . ?
C30 C25 P2 119.6(2) . . ?
C26 C25 P2 121.0(2) . . ?
C26 C25 C30 119.4(3) . . ?
C16 C17 C12 120.1(3) . . ?
C29 C30 C25 120.1(3) . . ?
C20 C19 C18 120.5(3) . . ?
C9 C8 C7 120.0(2) . . ?
C15 C16 C17 120.6(3) . . ?
C19 C20 C21 119.4(3) . . ?
C27 C26 C25 120.3(3) . . ?
C28 C29 C30 120.2(3) . . ?
C12 C13 C14 120.4(3) . . ?
C22 C21 C20 120.5(3) . . ?
C16 C15 C14 120.0(3) . . ?
C21 C22 C23 120.5(3) . . ?
C29 C28 C27 120.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C26 C27 C28 120.0(3) . . ?
F4 B2 N2 105.7(2) . . ?
F4 B2 N3 111.5(2) . . ?
F3 B2 F4 109.5(2) . . ?
F3 B2 N2 109.8(2) . . ?
F3 B2 N3 112.3(2) . . ?
N3 B2 N2 107.7(2) . . ?
F1 B1 F2 110.5(2) . . ?
F1 B1 N1 109.9(2) . . ?
F1 B1 N4 112.6(2) . . ?
F2 B1 N1 105.2(2) . . ?
F2 B1 N4 111.0(2) . . ?
N4 B1 N1 107.3(2) . . ?
C32 C31 P2 119.4(2) . . ?
C32 C31 C36 117.7(3) . . ?
C36 C31 P2 122.1(3) . . ?
C36A C31 P2 121.8(4) . . ?
C36A C31 C32 111.7(5) . . ?
C31 C32 C33 121.5(3) . . ?
C34 C33 C32 120.6(3) . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 C35A 110.5(6) . . ?
C35 C36 C31 120.6(5) . . ?
C36 C35 C34 117.5(5) . . ?
C31 C36A C35A 119.3(8) . . ?
C34 C35A C36A 122.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.816
####################################################################### 
# 
# 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_comp_5
_database_code_depnum_ccdc_archive 'CCDC 2103012'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-28
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 B2 F4 N4 O2 P2'
_chemical_formula_sum            'C36 H30 B2 F4 N4 O2 P2'
_chemical_formula_weight         710.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2600(5)
_cell_length_b                   12.3283(5)
_cell_length_c                   14.7477(6)
_cell_angle_alpha                113.820(4)
_cell_angle_beta                 90.964(3)
_cell_angle_gamma                112.284(4)
_cell_volume                     1848.43(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11442
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.8390
_cell_measurement_theta_min      2.1610
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.245
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29048
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   16.00    --  -20.00   0.00-108.00  360
  2  ω    -69.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  176
  3  ω    -80.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  198
  4  ω    -35.00  18.00   0.50   16.00    --  -20.00 -72.00 108.00  106
  5  ω     -9.00  21.50   0.50   16.00    --  -20.00  72.00 -36.00   61
  6  ω   -110.00  70.00   0.50   16.00    --  -20.00   0.00-108.00  360
  7  ω    -69.00  19.00   0.50   16.00    --  -20.00 -72.00  36.00  176
  8  ω    -80.00  19.00   0.50   16.00    --  -20.00 -72.00-108.00  198
  9  ω    -35.00 -33.00   0.50   16.00    --  -20.00 -72.00 108.00    4
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0172771000
_diffrn_orient_matrix_UB_12      -0.0579888000
_diffrn_orient_matrix_UB_13      -0.0458546000
_diffrn_orient_matrix_UB_21      0.0165120000
_diffrn_orient_matrix_UB_22      0.0378545000
_diffrn_orient_matrix_UB_23      -0.0272648000
_diffrn_orient_matrix_UB_31      0.0591812000
_diffrn_orient_matrix_UB_32      0.0040800000
_diffrn_orient_matrix_UB_33      0.0058412000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4626
_reflns_number_total             6502
_reflns_odcompleteness_completeness 88.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.21
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+0.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1539
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C9(H9), C10(H10), C3(H3), C32(H32), C4(H4), C23(H23),
 C36(H36), C26(H26), C35(H35), C33(H33), C22(H22), C21(H21), C34(H34), C19(H19),
  C27(H27), C20(H20), C30(H30), C28(H28), C29(H29), C17(H17), C13(H13),
 C15(H15), C14(H14), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.30764(6) 0.34942(8) 0.15189(7) 0.0316(2) Uani 1 1 d . . . . .
P1 P 0.79673(6) 0.33005(8) 0.49954(7) 0.0352(2) Uani 1 1 d . . . . .
F2 F 0.65390(13) 0.32264(16) -0.00430(13) 0.0361(4) Uani 1 1 d . . . . .
F1 F 0.60125(13) 0.48911(16) 0.08171(14) 0.0363(4) Uani 1 1 d . . . . .
F3 F 0.69221(14) 0.02020(17) 0.25704(15) 0.0448(5) Uani 1 1 d . . . . .
F4 F 0.77476(15) 0.07432(18) 0.13666(15) 0.0466(5) Uani 1 1 d . . . . .
O2 O 0.28038(16) 0.27175(19) 0.21105(16) 0.0357(5) Uani 1 1 d . . . . .
O1 O 0.84651(17) 0.4756(2) 0.55172(17) 0.0422(6) Uani 1 1 d . . . . .
N2 N 0.59204(19) 0.0966(2) 0.16967(19) 0.0284(6) Uani 1 1 d . . . . .
N4 N 0.48674(19) 0.2825(2) 0.08141(19) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.78464(19) 0.2475(2) 0.29537(19) 0.0308(6) Uani 1 1 d . . . . .
N1 N 0.69722(18) 0.4171(2) 0.17631(19) 0.0281(6) Uani 1 1 d . . . . .
C7 C 0.4827(2) 0.1839(3) 0.1036(2) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.6945(2) 0.3208(3) 0.2009(2) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.5897(2) 0.1967(3) 0.1534(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.7841(2) 0.3486(3) 0.2788(2) 0.0288(7) Uani 1 1 d . . . . .
C8 C 0.3780(2) 0.0697(3) 0.0813(2) 0.0302(7) Uani 1 1 d . . . . .
H8 H 0.3027 0.0606 0.0537 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1749(2) 0.3490(3) 0.0973(3) 0.0354(7) Uani 1 1 d . . . . .
C5 C 0.7788(2) 0.5410(3) 0.2300(2) 0.0339(7) Uani 1 1 d . . . . .
H5 H 0.7792 0.6065 0.2113 0.041 Uiso 1 1 calc R . . . .
C9 C 0.3848(2) -0.0285(3) 0.0995(2) 0.0325(7) Uani 1 1 d . . . . .
H9 H 0.3144 -0.1066 0.0825 0.039 Uiso 1 1 calc R . . . .
C10 C 0.4927(2) -0.0144(3) 0.1422(2) 0.0334(7) Uani 1 1 d . . . . .
H10 H 0.4969 -0.0842 0.1524 0.040 Uiso 1 1 calc R . . . .
C3 C 0.8643(2) 0.4795(3) 0.3357(2) 0.0343(7) Uani 1 1 d . . . . .
H3 H 0.9217 0.5030 0.3921 0.041 Uiso 1 1 calc R . . . .
C24 C 0.3757(2) 0.2848(3) 0.0457(2) 0.0329(7) Uani 1 1 d . . . . .
H24A H 0.3184 0.1951 -0.0023 0.039 Uiso 1 1 calc R . . . .
H24B H 0.3940 0.3400 0.0095 0.039 Uiso 1 1 calc R . . . .
C32 C 0.1731(3) 0.3829(3) 0.0188(3) 0.0458(9) Uani 1 1 d . . . . .
H32 H 0.2440 0.4089 -0.0071 0.055 Uiso 1 1 calc R . . . .
C4 C 0.8615(2) 0.5747(3) 0.3113(3) 0.0383(8) Uani 1 1 d . . . . .
H4 H 0.9165 0.6634 0.3505 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5680(3) 0.1236(3) 0.4355(3) 0.0400(8) Uani 1 1 d . . . . .
H23 H 0.6042 0.0767 0.4525 0.048 Uiso 1 1 calc R . . . .
C11 C 0.8585(2) 0.2730(3) 0.3870(2) 0.0342(7) Uani 1 1 d . . . . .
H11A H 0.9406 0.3398 0.3971 0.041 Uiso 1 1 calc R . . . .
H11B H 0.8650 0.1918 0.3780 0.041 Uiso 1 1 calc R . . . .
C25 C 0.4151(2) 0.5146(3) 0.2280(2) 0.0337(7) Uani 1 1 d . . . . .
C36 C 0.0704(3) 0.3091(3) 0.1334(3) 0.0420(8) Uani 1 1 d . . . . .
H36 H 0.0701 0.2845 0.1868 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4960(3) 0.5385(3) 0.3084(3) 0.0425(8) Uani 1 1 d . . . . .
H26 H 0.4898 0.4683 0.3230 0.051 Uiso 1 1 calc R . . . .
C35 C -0.0333(3) 0.3054(4) 0.0914(3) 0.0494(9) Uani 1 1 d . . . . .
H35 H -0.1048 0.2778 0.1161 0.059 Uiso 1 1 calc R . . . .
C33 C 0.0682(3) 0.3791(4) -0.0224(3) 0.0495(10) Uani 1 1 d . . . . .
H33 H 0.0674 0.4028 -0.0761 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4464(3) 0.0637(4) 0.3916(3) 0.0484(9) Uani 1 1 d . . . . .
H22 H 0.3992 -0.0244 0.3787 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6364(2) 0.2533(3) 0.4546(2) 0.0366(8) Uani 1 1 d . . . . .
C21 C 0.3947(3) 0.1317(4) 0.3669(3) 0.0556(11) Uani 1 1 d . . . . .
H21 H 0.3120 0.0900 0.3357 0.067 Uiso 1 1 calc R . . . .
C34 C -0.0348(3) 0.3406(4) 0.0151(3) 0.0486(9) Uani 1 1 d . . . . .
H34 H -0.1066 0.3388 -0.0123 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5821(3) 0.3211(4) 0.4312(3) 0.0465(9) Uani 1 1 d . . . . .
H19 H 0.6275 0.4100 0.4456 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5849(3) 0.6615(4) 0.3671(3) 0.0543(10) Uani 1 1 d . . . . .
H27 H 0.6395 0.6759 0.4216 0.065 Uiso 1 1 calc R . . . .
C20 C 0.4613(3) 0.2588(4) 0.3868(3) 0.0577(11) Uani 1 1 d . . . . .
H20 H 0.4242 0.3051 0.3699 0.069 Uiso 1 1 calc R . . . .
B1 B 0.6066(3) 0.3786(3) 0.0789(3) 0.0312(8) Uani 1 1 d . . . . .
C30 C 0.4264(3) 0.6185(3) 0.2083(3) 0.0574(11) Uani 1 1 d . . . . .
H30 H 0.3733 0.6050 0.1532 0.069 Uiso 1 1 calc R . . . .
C28 C 0.5942(3) 0.7630(4) 0.3465(4) 0.0681(12) Uani 1 1 d . . . . .
H28 H 0.6558 0.8481 0.3864 0.082 Uiso 1 1 calc R . . . .
B2 B 0.7159(3) 0.1087(3) 0.2173(3) 0.0323(8) Uani 1 1 d . . . . .
C29 C 0.5147(4) 0.7418(4) 0.2687(4) 0.0756(14) Uani 1 1 d . . . . .
H29 H 0.5204 0.8132 0.2560 0.091 Uiso 1 1 calc R . . . .
C12 C 0.8265(2) 0.2655(4) 0.5822(3) 0.0440(9) Uani 1 1 d . . . . .
C17 C 0.8266(3) 0.3340(4) 0.6836(3) 0.0555(11) Uani 1 1 d . . . . .
H17 H 0.8129 0.4107 0.7052 0.067 Uiso 1 1 calc R . . . .
C13 C 0.8483(3) 0.1552(4) 0.5511(3) 0.0551(11) Uani 1 1 d . . . . .
H13 H 0.8487 0.1078 0.4820 0.066 Uiso 1 1 calc R . . . .
C15 C 0.8688(3) 0.1830(5) 0.7227(4) 0.0724(15) Uani 1 1 d . . . . .
H15 H 0.8836 0.1550 0.7711 0.087 Uiso 1 1 calc R . . . .
C14 C 0.8698(3) 0.1138(4) 0.6226(4) 0.0706(14) Uani 1 1 d . . . . .
H14 H 0.8850 0.0382 0.6020 0.085 Uiso 1 1 calc R . . . .
C16 C 0.8464(3) 0.2919(5) 0.7529(3) 0.0689(13) Uani 1 1 d . . . . .
H16 H 0.8445 0.3384 0.8218 0.083 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 O2 1.4939(19) . ?
P2 C31 1.801(3) . ?
P2 C24 1.824(3) . ?
P2 C25 1.792(3) . ?
P1 O1 1.491(2) . ?
P1 C11 1.823(3) . ?
P1 C18 1.799(3) . ?
P1 C12 1.800(3) . ?
F2 B1 1.400(4) . ?
F1 B1 1.373(4) . ?
F3 B2 1.379(3) . ?
F4 B2 1.403(4) . ?
N2 C6 1.360(3) . ?
N2 C10 1.338(3) . ?
N2 B2 1.590(4) . ?
N4 C7 1.365(3) . ?
N4 C24 1.465(3) . ?
N4 B1 1.511(4) . ?
N3 C2 1.366(3) . ?
N3 C11 1.465(3) . ?
N3 B2 1.498(4) . ?
N1 C1 1.364(3) . ?
N1 C5 1.341(4) . ?
N1 B1 1.587(4) . ?
C7 C6 1.414(4) . ?
C7 C8 1.407(4) . ?
C1 C6 1.447(4) . ?
C1 C2 1.414(4) . ?
C2 C3 1.397(4) . ?
C8 C9 1.371(4) . ?
C31 C32 1.383(4) . ?
C31 C36 1.387(4) . ?
C5 C4 1.370(4) . ?
C9 C10 1.374(4) . ?
C3 C4 1.371(4) . ?
C32 C33 1.389(4) . ?
C23 C22 1.391(4) . ?
C23 C18 1.397(4) . ?
C25 C26 1.390(4) . ?
C25 C30 1.383(4) . ?
C36 C35 1.382(4) . ?
C26 C27 1.376(5) . ?
C35 C34 1.362(4) . ?
C33 C34 1.380(4) . ?
C22 C21 1.371(5) . ?
C18 C19 1.381(4) . ?
C21 C20 1.363(5) . ?
C19 C20 1.382(4) . ?
C27 C28 1.367(5) . ?
C30 C29 1.379(5) . ?
C28 C29 1.364(6) . ?
C12 C17 1.388(5) . ?
C12 C13 1.381(5) . ?
C17 C16 1.374(5) . ?
C13 C14 1.404(5) . ?
C15 C14 1.378(7) . ?
C15 C16 1.370(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 P2 C31 112.62(12) . . ?
O2 P2 C24 112.13(13) . . ?
O2 P2 C25 111.27(14) . . ?
C31 P2 C24 105.51(14) . . ?
C25 P2 C31 109.66(14) . . ?
C25 P2 C24 105.25(14) . . ?
O1 P1 C11 111.60(13) . . ?
O1 P1 C18 112.92(14) . . ?
O1 P1 C12 111.52(15) . . ?
C18 P1 C11 104.91(14) . . ?
C18 P1 C12 106.82(13) . . ?
C12 P1 C11 108.72(16) . . ?
C6 N2 B2 119.5(2) . . ?
C10 N2 C6 121.0(2) . . ?
C10 N2 B2 119.4(2) . . ?
C7 N4 C24 120.7(2) . . ?
C7 N4 B1 119.3(2) . . ?
C24 N4 B1 119.4(2) . . ?
C2 N3 C11 120.5(2) . . ?
C2 N3 B2 120.7(2) . . ?
C11 N3 B2 118.7(2) . . ?
C1 N1 B1 118.7(2) . . ?
C5 N1 C1 121.0(2) . . ?
C5 N1 B1 120.3(2) . . ?
N4 C7 C6 118.6(2) . . ?
N4 C7 C8 124.2(2) . . ?
C8 C7 C6 117.2(2) . . ?
N1 C1 C6 117.2(2) . . ?
N1 C1 C2 120.1(2) . . ?
C2 C1 C6 122.3(2) . . ?
N2 C6 C7 120.5(2) . . ?
N2 C6 C1 117.3(2) . . ?
C7 C6 C1 121.7(2) . . ?
N3 C2 C1 118.4(2) . . ?
N3 C2 C3 124.5(3) . . ?
C3 C2 C1 117.1(2) . . ?
C9 C8 C7 119.9(3) . . ?
C32 C31 P2 122.1(2) . . ?
C32 C31 C36 119.4(3) . . ?
C36 C31 P2 118.5(2) . . ?
N1 C5 C4 121.0(3) . . ?
C8 C9 C10 120.4(3) . . ?
N2 C10 C9 120.7(3) . . ?
C4 C3 C2 120.9(3) . . ?
N4 C24 P2 110.4(2) . . ?
C31 C32 C33 120.3(3) . . ?
C5 C4 C3 119.6(3) . . ?
C22 C23 C18 119.5(3) . . ?
N3 C11 P1 112.56(19) . . ?
C26 C25 P2 118.0(2) . . ?
C30 C25 P2 123.8(3) . . ?
C30 C25 C26 118.0(3) . . ?
C35 C36 C31 119.6(3) . . ?
C27 C26 C25 121.4(3) . . ?
C34 C35 C36 121.2(3) . . ?
C34 C33 C32 119.7(3) . . ?
C21 C22 C23 120.0(3) . . ?
C23 C18 P1 121.2(2) . . ?
C19 C18 P1 119.0(2) . . ?
C19 C18 C23 119.6(3) . . ?
C20 C21 C22 120.4(3) . . ?
C35 C34 C33 119.8(3) . . ?
C18 C19 C20 119.6(3) . . ?
C28 C27 C26 119.6(4) . . ?
C21 C20 C19 120.8(3) . . ?
F2 B1 N4 112.6(3) . . ?
F2 B1 N1 106.1(2) . . ?
F1 B1 F2 110.1(2) . . ?
F1 B1 N4 112.2(2) . . ?
F1 B1 N1 109.4(3) . . ?
N4 B1 N1 106.0(2) . . ?
C29 C30 C25 120.0(4) . . ?
C29 C28 C27 119.9(4) . . ?
F3 B2 F4 108.9(2) . . ?
F3 B2 N2 109.0(2) . . ?
F3 B2 N3 112.8(3) . . ?
F4 B2 N2 106.0(2) . . ?
F4 B2 N3 112.3(2) . . ?
N3 B2 N2 107.5(2) . . ?
C28 C29 C30 121.1(4) . . ?
C17 C12 P1 115.9(3) . . ?
C13 C12 P1 124.5(3) . . ?
C13 C12 C17 119.6(3) . . ?
C16 C17 C12 120.6(4) . . ?
C12 C13 C14 119.3(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C14 C13 120.0(4) . . ?
C15 C16 C17 120.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 C31 C32 C33 178.9(3) . . . . ?
P2 C31 C36 C35 -178.7(3) . . . . ?
P2 C25 C26 C27 176.7(3) . . . . ?
P2 C25 C30 C29 -177.5(3) . . . . ?
P1 C18 C19 C20 173.3(3) . . . . ?
P1 C12 C17 C16 178.9(2) . . . . ?
P1 C12 C13 C14 -179.7(2) . . . . ?
O2 P2 C31 C32 -162.1(3) . . . . ?
O2 P2 C31 C36 15.8(3) . . . . ?
O2 P2 C24 N4 -58.0(2) . . . . ?
O2 P2 C25 C26 27.3(3) . . . . ?
O2 P2 C25 C30 -156.3(3) . . . . ?
O1 P1 C11 N3 -91.8(2) . . . . ?
O1 P1 C18 C23 -158.0(3) . . . . ?
O1 P1 C18 C19 27.0(3) . . . . ?
O1 P1 C12 C17 33.8(3) . . . . ?
O1 P1 C12 C13 -146.3(3) . . . . ?
N4 C7 C6 N2 -174.8(3) . . . . ?
N4 C7 C6 C1 14.0(4) . . . . ?
N4 C7 C8 C9 175.0(3) . . . . ?
N3 C2 C3 C4 176.9(3) . . . . ?
N1 C1 C6 N2 173.5(2) . . . . ?
N1 C1 C6 C7 -14.9(4) . . . . ?
N1 C1 C2 N3 -174.3(2) . . . . ?
N1 C1 C2 C3 7.4(4) . . . . ?
N1 C5 C4 C3 2.8(5) . . . . ?
C7 N4 C24 P2 80.6(3) . . . . ?
C7 N4 B1 F2 70.8(3) . . . . ?
C7 N4 B1 F1 -164.3(3) . . . . ?
C7 N4 B1 N1 -44.8(4) . . . . ?
C7 C8 C9 C10 1.9(5) . . . . ?
C1 N1 C5 C4 -0.2(4) . . . . ?
C1 N1 B1 F2 -76.7(3) . . . . ?
C1 N1 B1 F1 164.5(2) . . . . ?
C1 N1 B1 N4 43.2(3) . . . . ?
C1 C2 C3 C4 -5.0(4) . . . . ?
C6 N2 C10 C9 -2.0(5) . . . . ?
C6 N2 B2 F3 160.5(3) . . . . ?
C6 N2 B2 F4 -82.4(3) . . . . ?
C6 N2 B2 N3 37.9(4) . . . . ?
C6 C7 C8 C9 -5.9(4) . . . . ?
C6 C1 C2 N3 13.6(4) . . . . ?
C6 C1 C2 C3 -164.6(3) . . . . ?
C2 N3 C11 P1 73.8(3) . . . . ?
C2 N3 B2 F3 -159.5(2) . . . . ?
C2 N3 B2 F4 76.9(3) . . . . ?
C2 N3 B2 N2 -39.2(3) . . . . ?
C2 C1 C6 N2 -14.2(4) . . . . ?
C2 C1 C6 C7 157.3(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C8 C7 C6 N2 6.1(4) . . . . ?
C8 C7 C6 C1 -165.2(3) . . . . ?
C8 C9 C10 N2 2.1(5) . . . . ?
C31 P2 C24 N4 179.07(18) . . . . ?
C31 P2 C25 C26 152.6(2) . . . . ?
C31 P2 C25 C30 -31.0(3) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C31 C36 C35 C34 -0.2(6) . . . . ?
C5 N1 C1 C6 167.5(3) . . . . ?
C5 N1 C1 C2 -5.0(4) . . . . ?
C5 N1 B1 F2 99.9(3) . . . . ?
C5 N1 B1 F1 -18.9(4) . . . . ?
C5 N1 B1 N4 -140.2(3) . . . . ?
C10 N2 C6 C7 -2.3(4) . . . . ?
C10 N2 C6 C1 169.4(3) . . . . ?
C10 N2 B2 F3 -22.4(4) . . . . ?
C10 N2 B2 F4 94.8(3) . . . . ?
C10 N2 B2 N3 -145.0(3) . . . . ?
C24 P2 C31 C32 -39.4(3) . . . . ?
C24 P2 C31 C36 138.4(3) . . . . ?
C24 P2 C25 C26 -94.4(3) . . . . ?
C24 P2 C25 C30 82.0(3) . . . . ?
C24 N4 C7 C6 -169.6(3) . . . . ?
C24 N4 C7 C8 9.4(4) . . . . ?
C24 N4 B1 F2 -100.2(3) . . . . ?
C24 N4 B1 F1 24.7(4) . . . . ?
C24 N4 B1 N1 144.2(3) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C23 C22 C21 C20 -1.2(6) . . . . ?
C23 C18 C19 C20 -1.7(5) . . . . ?
C11 P1 C18 C23 80.2(3) . . . . ?
C11 P1 C18 C19 -94.7(3) . . . . ?
C11 P1 C12 C17 157.2(2) . . . . ?
C11 P1 C12 C13 -22.8(3) . . . . ?
C11 N3 C2 C1 -167.4(2) . . . . ?
C11 N3 C2 C3 10.7(4) . . . . ?
C11 N3 B2 F3 24.3(4) . . . . ?
C11 N3 B2 F4 -99.3(3) . . . . ?
C11 N3 B2 N2 144.5(2) . . . . ?
C25 P2 C31 C32 73.5(3) . . . . ?
C25 P2 C31 C36 -108.7(3) . . . . ?
C25 P2 C24 N4 63.1(2) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C25 C30 C29 C28 1.9(7) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C36 C35 C34 C33 1.0(6) . . . . ?
C26 C25 C30 C29 -1.1(6) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C22 C23 C18 P1 -173.7(3) . . . . ?
C22 C23 C18 C19 1.2(5) . . . . ?
C22 C21 C20 C19 0.6(6) . . . . ?
C18 P1 C11 N3 30.8(2) . . . . ?
C18 P1 C12 C17 -90.1(3) . . . . ?
C18 P1 C12 C13 89.9(3) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 0.8(6) . . . . ?
C27 C28 C29 C30 -1.6(7) . . . . ?
B1 N4 C7 C6 19.5(4) . . . . ?
B1 N4 C7 C8 -161.4(3) . . . . ?
B1 N4 C24 P2 -108.6(3) . . . . ?
B1 N1 C1 C6 -16.0(4) . . . . ?
B1 N1 C1 C2 171.6(3) . . . . ?
B1 N1 C5 C4 -176.7(3) . . . . ?
C30 C25 C26 C27 0.1(5) . . . . ?
B2 N2 C6 C7 174.8(3) . . . . ?
B2 N2 C6 C1 -13.5(4) . . . . ?
B2 N2 C10 C9 -179.1(3) . . . . ?
B2 N3 C2 C1 16.4(4) . . . . ?
B2 N3 C2 C3 -165.5(3) . . . . ?
B2 N3 C11 P1 -110.0(3) . . . . ?
C12 P1 C11 N3 144.82(19) . . . . ?
C12 P1 C18 C23 -35.1(3) . . . . ?
C12 P1 C18 C19 150.0(3) . . . . ?
C12 C17 C16 C15 1.4(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C17 C12 C13 C14 0.3(4) . . . . ?
C13 C12 C17 C16 -1.0(5) . . . . ?
C14 C15 C16 C17 -1.0(6) . . . . ?
C16 C15 C14 C13 0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.555
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_comp_4
_database_code_depnum_ccdc_archive 'CCDC 2103011'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H32 N4 P2 Se2'
_chemical_formula_sum            'C36 H32 N4 P2 Se2'
_chemical_formula_weight         740.51
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         C36H28N4P2Se2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   20.4030(6)
_cell_length_b                   18.0437(4)
_cell_length_c                   20.5579(5)
_cell_angle_alpha                90
_cell_angle_beta                 117.871(3)
_cell_angle_gamma                90
_cell_volume                     6690.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43810
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.0470
_cell_measurement_theta_min      1.6770
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.470
_exptl_absorpt_coefficient_mu    2.338
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (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    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.083
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68419
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.619
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00  49.00   0.50    8.00    --  -20.00   0.00-108.00  280
  2  ω    -45.00 -14.00   0.50    8.00    --  -20.00  72.00-180.00   62
  3  ω   -110.00  -9.50   0.50    8.00    --  -20.00   0.00-180.00  201
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  360
  5  ω    -32.00   2.50   0.50    8.00    --  -20.00 -72.00 108.00   69
  6  ω   -110.00 -61.00   0.50    8.00    --  -20.00   0.00  36.00   98
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304470000
_diffrn_orient_matrix_UB_12      0.0232475000
_diffrn_orient_matrix_UB_13      0.0219687000
_diffrn_orient_matrix_UB_21      -0.0084701000
_diffrn_orient_matrix_UB_22      -0.0035757000
_diffrn_orient_matrix_UB_23      0.0295988000
_diffrn_orient_matrix_UB_31      0.0234141000
_diffrn_orient_matrix_UB_32      -0.0315088000
_diffrn_orient_matrix_UB_33      0.0128229000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                20483
_reflns_number_total             22821
_reflns_odcompleteness_completeness 89.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 8101 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1585
_refine_ls_number_reflns         22821
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.052
_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)+(0.0458P)²+4.1323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C11(H11C,H11D), C119(H11A,H11B), C83(H83A,H83B), C60(H60A,
 H60B), C47(H47A,H47B), C24(H24A,H24B), C132(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 N12(H12), N4(H4), N14(H14), N3(H3), N6(H6), N10(H10), N16(H16), N8(H8),
 C3(H3A), C80(H80), C41(H41), C39(H39), C5(H5), C131(H131), C53(H53), C69(H69),
 C36(H36), C111(H111), C72(H72), C118(H118), C40(H40), C21(H21), C82(H82),
 C46(H46), C92(H92), C59(H59), C98(H98), C35(H35), C44(H44), C45(H45), C70(H70),
  C71(H71), C130(H130), C134(H134), C75(H75), C117(H117), C8(H8A), C68(H68),
 C81(H81), C10(H10A), C22(H22), C34(H34), C104(H104), C121(H121), C108(H108),
 C4(H4A), C15(H15), C23(H23), C77(H77), C9(H9), C20(H20), C32(H32), C107(H107),
 C76(H76), C112(H112), C99(H99), C87(H87), C116(H116), C113(H113), C88(H88),
 C52(H52), C19(H19), C89(H89), C100(H100), C57(H57), C123(H123), C51(H51),
 C102(H102), C49(H49), C26(H26), C66(H66), C86(H86), C50(H50), C125(H125),
 C91(H91), C127(H127), C13(H13), C55(H55), C136(H136), C85(H85), C122(H122),
 C58(H58), C135(H135), C106(H106), C28(H28), C105(H105), C129(H129), C101(H101),
  C95(H95), C141(H141), C124(H124), C17(H17), C33(H33), C30(H30), C64(H64),
 C138(H138), C144(H144), C65(H65), C27(H27), C140(H140), C62(H62), C128(H128),
 C93(H93), C94(H94), C137(H137), C63(H63), C14(H14A), C56(H56), C16(H16A),
 C29(H29), C143(H143), C142(H142)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se5 Se -0.10416(4) 0.38538(4) -0.15703(4) 0.02867(17) Uani 1 1 d . . . . .
Se6 Se 0.32147(4) 0.05595(4) 0.24433(4) 0.03286(18) Uani 1 1 d . . . . .
Se4 Se 0.66580(4) 0.09788(4) 0.09944(4) 0.03354(18) Uani 1 1 d . . . . .
Se8 Se 0.15447(4) 0.08436(4) 0.60409(4) 0.03465(19) Uani 1 1 d . . . . .
Se3 Se 0.25582(4) 0.41158(5) -0.32269(4) 0.0377(2) Uani 1 1 d . . . . .
Se1 Se -0.60177(4) 0.41446(4) -0.66981(4) 0.03477(18) Uani 1 1 d . . . . .
Se7 Se -0.23893(4) 0.42721(5) 0.16972(4) 0.0429(2) Uani 1 1 d . . . . .
Se2 Se -0.16849(5) 0.09149(5) -0.26317(4) 0.0468(2) Uani 1 1 d . . . . .
P5 P -0.01185(9) 0.44566(9) -0.14770(8) 0.0188(3) Uani 1 1 d . . . . .
P6 P 0.29990(9) 0.01563(9) 0.13999(9) 0.0198(3) Uani 1 1 d . . . . .
P3 P 0.35766(9) 0.46166(9) -0.29823(9) 0.0216(4) Uani 1 1 d . . . . .
P7 P -0.13207(9) 0.46663(9) 0.19771(9) 0.0212(4) Uani 1 1 d . . . . .
P4 P 0.64479(9) 0.03546(9) 0.00521(9) 0.0222(4) Uani 1 1 d . . . . .
P1 P -0.50226(9) 0.46734(9) -0.65004(9) 0.0222(4) Uani 1 1 d . . . . .
P8 P 0.14961(9) 0.03309(10) 0.51022(9) 0.0228(4) Uani 1 1 d . . . . .
P2 P -0.20040(9) 0.03749(9) -0.36399(9) 0.0249(4) Uani 1 1 d . . . . .
N12 N 0.1838(3) 0.1058(3) 0.0657(3) 0.0222(12) Uani 1 1 d . . . . .
H12 H 0.2187 0.1387 0.0898 0.027 Uiso 1 1 calc R . . . .
N11 N 0.0244(3) 0.2289(3) -0.0294(3) 0.0225(12) Uani 1 1 d . . . . .
N1 N -0.3033(3) 0.2621(3) -0.3808(3) 0.0238(12) Uani 1 1 d . . . . .
N4 N -0.3197(3) 0.1247(3) -0.4345(3) 0.0226(12) Uani 1 1 d . . . . .
H4 H -0.2865 0.1577 -0.4072 0.027 Uiso 1 1 calc R . . . .
N14 N -0.0624(3) 0.3764(3) 0.3145(3) 0.0248(12) Uani 1 1 d . . . . .
H14 H -0.0895 0.3439 0.2807 0.030 Uiso 1 1 calc R . . . .
N3 N -0.4233(3) 0.3835(3) -0.5324(3) 0.0219(12) Uani 1 1 d . . . . .
H3 H -0.4515 0.3500 -0.5644 0.026 Uiso 1 1 calc R . . . .
N7 N 0.3719(3) 0.2365(3) -0.1968(3) 0.0253(13) Uani 1 1 d . . . . .
N6 N 0.4313(3) 0.3729(3) -0.1807(3) 0.0236(12) Uani 1 1 d . . . . .
H6 H 0.4067 0.3393 -0.2144 0.028 Uiso 1 1 calc R . . . .
N15 N -0.1125(3) 0.2374(3) 0.2897(3) 0.0274(13) Uani 1 1 d . . . . .
N9 N 0.2090(3) 0.2444(3) 0.1166(3) 0.0259(13) Uani 1 1 d . . . . .
N10 N 0.0804(3) 0.3619(3) -0.0341(3) 0.0206(12) Uani 1 1 d . . . . .
H10 H 0.0522 0.3278 -0.0652 0.025 Uiso 1 1 calc R . . . .
N16 N 0.0370(3) 0.1173(3) 0.4177(3) 0.0245(12) Uani 1 1 d . . . . .
H16 H 0.0682 0.1509 0.4467 0.029 Uiso 1 1 calc R . . . .
N8 N 0.5258(3) 0.1177(3) -0.0750(3) 0.0240(12) Uani 1 1 d . . . . .
H8 H 0.5579 0.1517 -0.0481 0.029 Uiso 1 1 calc R . . . .
N2 N -0.4772(3) 0.2468(3) -0.5436(3) 0.0269(13) Uani 1 1 d . . . . .
N5 N 0.5282(3) 0.2537(3) -0.0200(3) 0.0224(12) Uani 1 1 d . . . . .
N13 N 0.0409(3) 0.2525(3) 0.4702(3) 0.0291(14) Uani 1 1 d . . . . .
C79 C 0.1123(3) 0.1291(3) 0.0225(3) 0.0173(13) Uani 1 1 d . . . . .
C120 C -0.1267(4) 0.5664(3) 0.1883(3) 0.0221(14) Uani 1 1 d . . . . .
C3 C -0.3222(3) 0.4112(4) -0.4124(3) 0.0222(14) Uani 1 1 d . . . . .
H3A H -0.3291 0.4628 -0.4224 0.027 Uiso 1 1 calc R . . . .
C80 C 0.0551(3) 0.0789(3) -0.0174(3) 0.0210(14) Uani 1 1 d . . . . .
H80 H 0.0651 0.0272 -0.0141 0.025 Uiso 1 1 calc R . . . .
C41 C 0.5701(4) 0.3037(4) 0.0305(3) 0.0273(16) Uani 1 1 d . . . . .
H41 H 0.6041 0.2872 0.0786 0.033 Uiso 1 1 calc R . . . .
C96 C 0.2026(3) 0.0284(3) 0.0723(3) 0.0202(13) Uani 1 1 d . . . . .
H96A H 0.1942 0.0090 0.0239 0.024 Uiso 1 1 calc R . . . .
H96B H 0.1705 0.0005 0.0877 0.024 Uiso 1 1 calc R . . . .
C39 C 0.5200(4) 0.4022(3) -0.0549(3) 0.0229(14) Uani 1 1 d . . . . .
H39 H 0.5183 0.4534 -0.0663 0.028 Uiso 1 1 calc R . . . .
C103 C 0.3119(3) -0.0832(4) 0.1358(3) 0.0225(14) Uani 1 1 d . . . . .
C115 C -0.0284(4) 0.1394(3) 0.3602(3) 0.0238(14) Uani 1 1 d . . . . .
C67 C 0.6959(3) 0.0649(3) -0.0421(3) 0.0210(14) Uani 1 1 d . . . . .
C73 C 0.1489(3) 0.2656(3) 0.0555(3) 0.0204(14) Uani 1 1 d . . . . .
C5 C -0.2572(4) 0.3116(4) -0.3333(3) 0.0273(15) Uani 1 1 d . . . . .
H5 H -0.2173 0.2946 -0.2885 0.033 Uiso 1 1 calc R . . . .
C131 C -0.0137(4) 0.4262(4) 0.1705(4) 0.0337(17) Uani 1 1 d . . . . .
H131 H 0.0184 0.4499 0.2156 0.040 Uiso 1 1 calc R . . . .
C53 C 0.4761(4) 0.4340(4) -0.3291(4) 0.0268(15) Uani 1 1 d . . . . .
H53 H 0.5071 0.4559 -0.2827 0.032 Uiso 1 1 calc R . . . .
C11 C -0.4347(3) 0.4606(3) -0.5529(3) 0.0215(14) Uani 1 1 d . . . . .
H11C H -0.3873 0.4835 -0.5445 0.026 Uiso 1 1 calc R . . . .
H11D H -0.4531 0.4872 -0.5226 0.026 Uiso 1 1 calc R . . . .
C119 C -0.0681(4) 0.4532(3) 0.2946(3) 0.0227(14) Uani 1 1 d . . . . .
H11A H -0.0185 0.4720 0.3051 0.027 Uiso 1 1 calc R . . . .
H11B H -0.0853 0.4819 0.3247 0.027 Uiso 1 1 calc R . . . .
C69 C 0.7153(4) 0.0711(3) -0.1496(4) 0.0304(17) Uani 1 1 d . . . . .
H69 H 0.6982 0.0623 -0.2006 0.036 Uiso 1 1 calc R . . . .
C36 C -0.1776(4) 0.0590(4) -0.4877(4) 0.0307(16) Uani 1 1 d . . . . .
H36 H -0.2242 0.0357 -0.5157 0.037 Uiso 1 1 calc R . . . .
C111 C 0.0260(4) 0.4027(3) 0.4405(3) 0.0272(15) Uani 1 1 d . . . . .
H111 H 0.0211 0.4544 0.4310 0.033 Uiso 1 1 calc R . . . .
C84 C -0.0273(4) 0.5437(3) -0.1632(3) 0.0235(14) Uani 1 1 d . . . . .
C83 C 0.0649(4) 0.4396(3) -0.0540(3) 0.0228(14) Uani 1 1 d . . . . .
H83A H 0.1094 0.4641 -0.0515 0.027 Uiso 1 1 calc R . . . .
H83B H 0.0514 0.4651 -0.0193 0.027 Uiso 1 1 calc R . . . .
C60 C 0.5469(3) 0.0406(3) -0.0618(3) 0.0223(14) Uani 1 1 d . . . . .
H60A H 0.5385 0.0164 -0.1083 0.027 Uiso 1 1 calc R . . . .
H60B H 0.5167 0.0147 -0.0428 0.027 Uiso 1 1 calc R . . . .
C43 C 0.4568(3) 0.1395(3) -0.1283(3) 0.0203(14) Uani 1 1 d . . . . .
C72 C 0.7659(4) 0.0966(4) -0.0020(4) 0.0303(16) Uani 1 1 d . . . . .
H72 H 0.7841 0.1053 0.0491 0.036 Uiso 1 1 calc R . . . .
C118 C -0.1560(4) 0.1873(4) 0.2404(4) 0.0335(18) Uani 1 1 d . . . . .
H118 H -0.1988 0.2038 0.1978 0.040 Uiso 1 1 calc R . . . .
C31 C -0.1510(4) 0.0708(3) -0.4129(4) 0.0254(15) Uani 1 1 d . . . . .
C74 C 0.1377(3) 0.3406(3) 0.0316(3) 0.0223(14) Uani 1 1 d . . . . .
C38 C 0.4755(3) 0.3514(3) -0.1099(3) 0.0204(14) Uani 1 1 d . . . . .
C2 C -0.3701(3) 0.3608(3) -0.4649(3) 0.0204(14) Uani 1 1 d . . . . .
C47 C 0.4245(4) 0.4498(3) -0.2012(3) 0.0225(14) Uani 1 1 d . . . . .
H47A H 0.4734 0.4691 -0.1923 0.027 Uiso 1 1 calc R . . . .
H47B H 0.4081 0.4786 -0.1704 0.027 Uiso 1 1 calc R . . . .
C42 C 0.4357(3) 0.2151(3) -0.1389(3) 0.0196(13) Uani 1 1 d . . . . .
C40 C 0.5654(4) 0.3779(4) 0.0149(4) 0.0272(15) Uani 1 1 d . . . . .
H40 H 0.5937 0.4125 0.0525 0.033 Uiso 1 1 calc R . . . .
C21 C -0.3918(5) 0.3791(4) -0.7841(4) 0.0369(18) Uani 1 1 d . . . . .
H21 H -0.3697 0.3628 -0.8133 0.044 Uiso 1 1 calc R . . . .
C97 C 0.3541(4) 0.0602(3) 0.1018(4) 0.0249(15) Uani 1 1 d . . . . .
C82 C -0.0288(4) 0.1801(4) -0.0661(4) 0.0253(15) Uani 1 1 d . . . . .
H82 H -0.0776 0.1976 -0.0967 0.030 Uiso 1 1 calc R . . . .
C54 C 0.3536(4) 0.5622(4) -0.3087(3) 0.0269(15) Uani 1 1 d . . . . .
C24 C -0.2990(3) 0.0469(4) -0.4266(4) 0.0261(15) Uani 1 1 d . . . . .
H24A H -0.3104 0.0259 -0.4752 0.031 Uiso 1 1 calc R . . . .
H24B H -0.3279 0.0191 -0.4071 0.031 Uiso 1 1 calc R . . . .
C133 C 0.1672(3) -0.0657(4) 0.5191(4) 0.0260(15) Uani 1 1 d . . . . .
C46 C 0.3254(4) 0.1858(4) -0.2427(4) 0.0298(16) Uani 1 1 d . . . . .
H46 H 0.2809 0.2020 -0.2836 0.036 Uiso 1 1 calc R . . . .
C92 C 0.1245(5) 0.4061(4) -0.2398(5) 0.050(2) Uani 1 1 d . . . . .
H92 H 0.1747 0.4149 -0.2280 0.060 Uiso 1 1 calc R . . . .
C114 C -0.0503(3) 0.2156(4) 0.3491(3) 0.0215(14) Uani 1 1 d . . . . .
C78 C 0.0935(3) 0.2060(3) 0.0146(3) 0.0167(13) Uani 1 1 d . . . . .
C59 C 0.3977(4) 0.5999(4) -0.3315(4) 0.0384(18) Uani 1 1 d . . . . .
H59 H 0.4305 0.5731 -0.3437 0.046 Uiso 1 1 calc R . . . .
C98 C 0.3317(4) 0.0604(4) 0.0271(4) 0.0306(16) Uani 1 1 d . . . . .
H98 H 0.2857 0.0387 -0.0061 0.037 Uiso 1 1 calc R . . . .
C35 C -0.1358(5) 0.0815(4) -0.5213(4) 0.0402(19) Uani 1 1 d . . . . .
H35 H -0.1539 0.0732 -0.5725 0.048 Uiso 1 1 calc R . . . .
C44 C 0.4059(3) 0.0874(4) -0.1752(3) 0.0258(14) Uani 1 1 d . . . . .
H44 H 0.4166 0.0360 -0.1678 0.031 Uiso 1 1 calc R . . . .
C48 C 0.4001(4) 0.4260(3) -0.3520(3) 0.0239(14) Uani 1 1 d . . . . .
C37 C 0.4818(3) 0.2754(3) -0.0889(3) 0.0201(14) Uani 1 1 d . . . . .
C132 C 0.0559(4) 0.0400(3) 0.4320(3) 0.0240(14) Uani 1 1 d . . . . .
H13A H 0.0546 0.0163 0.3879 0.029 Uiso 1 1 calc R . . . .
H13B H 0.0198 0.0144 0.4437 0.029 Uiso 1 1 calc R . . . .
C45 C 0.3396(4) 0.1117(4) -0.2328(3) 0.0286(16) Uani 1 1 d . . . . .
H45 H 0.3044 0.0770 -0.2651 0.034 Uiso 1 1 calc R . . . .
C70 C 0.7839(4) 0.1027(4) -0.1076(4) 0.0355(17) Uani 1 1 d . . . . .
H70 H 0.8139 0.1157 -0.1299 0.043 Uiso 1 1 calc R . . . .
C71 C 0.8095(4) 0.1156(4) -0.0342(4) 0.0387(18) Uani 1 1 d . . . . .
H71 H 0.8568 0.1375 -0.0057 0.046 Uiso 1 1 calc R . . . .
C110 C -0.0166(4) 0.3522(3) 0.3838(3) 0.0232(14) Uani 1 1 d . . . . .
C130 C 0.0141(5) 0.3947(4) 0.1270(5) 0.044(2) Uani 1 1 d . . . . .
H130 H 0.0658 0.3975 0.1424 0.053 Uiso 1 1 calc R . . . .
C109 C -0.0072(4) 0.2754(3) 0.4028(3) 0.0226(14) Uani 1 1 d . . . . .
C134 C 0.1870(5) -0.1024(4) 0.4724(4) 0.043(2) Uani 1 1 d . . . . .
H134 H 0.1938 -0.0756 0.4362 0.051 Uiso 1 1 calc R . . . .
C7 C -0.3897(3) 0.1483(3) -0.4833(3) 0.0217(14) Uani 1 1 d . . . . .
C75 C 0.1905(4) 0.3920(4) 0.0783(4) 0.0344(18) Uani 1 1 d . . . . .
H75 H 0.1843 0.4431 0.0655 0.041 Uiso 1 1 calc R . . . .
C117 C -0.1406(4) 0.1120(4) 0.2495(4) 0.0381(19) Uani 1 1 d . . . . .
H117 H -0.1736 0.0771 0.2152 0.046 Uiso 1 1 calc R . . . .
C8 C -0.4448(4) 0.0975(4) -0.5279(3) 0.0287(15) Uani 1 1 d . . . . .
H8A H -0.4348 0.0458 -0.5223 0.034 Uiso 1 1 calc R . . . .
C61 C 0.6626(4) -0.0626(4) 0.0220(4) 0.0288(16) Uani 1 1 d . . . . .
C18 C -0.4570(4) 0.4291(3) -0.7005(3) 0.0242(14) Uani 1 1 d . . . . .
C68 C 0.6714(4) 0.0521(4) -0.1169(4) 0.0260(15) Uani 1 1 d . . . . .
H68 H 0.6241 0.0302 -0.1458 0.031 Uiso 1 1 calc R . . . .
C90 C 0.0250(4) 0.4147(4) -0.2077(3) 0.0267(15) Uani 1 1 d . . . . .
C81 C -0.0157(4) 0.1046(4) -0.0616(3) 0.0255(15) Uani 1 1 d . . . . .
H81 H -0.0550 0.0709 -0.0885 0.031 Uiso 1 1 calc R . . . .
C10 C -0.5273(4) 0.1979(4) -0.5867(4) 0.0331(17) Uani 1 1 d . . . . .
H10A H -0.5741 0.2151 -0.6233 0.040 Uiso 1 1 calc R . . . .
C139 C 0.2109(4) 0.0736(4) 0.4784(4) 0.0318(17) Uani 1 1 d . . . . .
C22 C -0.3489(4) 0.4159(4) -0.7191(4) 0.0340(17) Uani 1 1 d . . . . .
H22 H -0.2978 0.4246 -0.7033 0.041 Uiso 1 1 calc R . . . .
C34 C -0.0687(5) 0.1154(4) -0.4817(5) 0.046(2) Uani 1 1 d . . . . .
H34 H -0.0398 0.1295 -0.5049 0.056 Uiso 1 1 calc R . . . .
C12 C -0.5107(4) 0.5669(4) -0.6684(3) 0.0271(16) Uani 1 1 d . . . . .
C104 C 0.3006(4) -0.1301(4) 0.1841(4) 0.0349(17) Uani 1 1 d . . . . .
H104 H 0.2894 -0.1092 0.2201 0.042 Uiso 1 1 calc R . . . .
C121 C -0.0729(4) 0.5982(4) 0.1762(4) 0.0368(18) Uani 1 1 d . . . . .
H121 H -0.0384 0.5677 0.1697 0.044 Uiso 1 1 calc R . . . .
C126 C -0.0902(4) 0.4226(4) 0.1467(3) 0.0262(15) Uani 1 1 d . . . . .
C108 C 0.3274(4) -0.1151(4) 0.0827(4) 0.0374(18) Uani 1 1 d . . . . .
H108 H 0.3341 -0.0847 0.0486 0.045 Uiso 1 1 calc R . . . .
C25 C -0.1907(4) -0.0615(4) -0.3576(4) 0.0305(16) Uani 1 1 d . . . . .
C4 C -0.2657(4) 0.3874(4) -0.3471(4) 0.0290(16) Uani 1 1 d . . . . .
H4A H -0.2330 0.4218 -0.3120 0.035 Uiso 1 1 calc R . . . .
C15 C -0.5222(5) 0.7182(4) -0.6901(4) 0.046(2) Uani 1 1 d . . . . .
H15 H -0.5262 0.7704 -0.6973 0.055 Uiso 1 1 calc R . . . .
C23 C -0.3814(4) 0.4401(4) -0.6772(4) 0.0280(15) Uani 1 1 d . . . . .
H23 H -0.3520 0.4645 -0.6318 0.034 Uiso 1 1 calc R . . . .
C77 C 0.2589(4) 0.2940(4) 0.1584(4) 0.0386(19) Uani 1 1 d . . . . .
H77 H 0.3017 0.2775 0.2009 0.046 Uiso 1 1 calc R . . . .
C9 C -0.5130(4) 0.1227(4) -0.5797(4) 0.0343(18) Uani 1 1 d . . . . .
H9 H -0.5500 0.0886 -0.6104 0.041 Uiso 1 1 calc R . . . .
C20 C -0.4653(5) 0.3656(4) -0.8074(4) 0.040(2) Uani 1 1 d . . . . .
H20 H -0.4937 0.3391 -0.8518 0.048 Uiso 1 1 calc R . . . .
C32 C -0.0838(4) 0.1063(4) -0.3734(4) 0.0354(17) Uani 1 1 d . . . . .
H32 H -0.0656 0.1151 -0.3222 0.042 Uiso 1 1 calc R . . . .
C107 C 0.3330(4) -0.1912(4) 0.0802(5) 0.043(2) Uani 1 1 d . . . . .
H107 H 0.3443 -0.2128 0.0445 0.051 Uiso 1 1 calc R . . . .
C76 C 0.2508(4) 0.3698(4) 0.1423(4) 0.042(2) Uani 1 1 d . . . . .
H76 H 0.2858 0.4047 0.1744 0.050 Uiso 1 1 calc R . . . .
C112 C 0.0750(4) 0.3767(4) 0.5102(4) 0.0377(19) Uani 1 1 d . . . . .
H112 H 0.1034 0.4103 0.5488 0.045 Uiso 1 1 calc R . . . .
C99 C 0.3763(5) 0.0923(4) 0.0005(5) 0.044(2) Uani 1 1 d . . . . .
H99 H 0.3613 0.0908 -0.0507 0.052 Uiso 1 1 calc R . . . .
C1 C -0.3598(3) 0.2843(3) -0.4448(3) 0.0202(14) Uani 1 1 d . . . . .
C87 C -0.0507(5) 0.6950(4) -0.1823(4) 0.045(2) Uani 1 1 d . . . . .
H87 H -0.0587 0.7470 -0.1880 0.053 Uiso 1 1 calc R . . . .
C116 C -0.0768(4) 0.0891(4) 0.3091(4) 0.0350(17) Uani 1 1 d . . . . .
H116 H -0.0654 0.0378 0.3157 0.042 Uiso 1 1 calc R . . . .
C113 C 0.0816(4) 0.3013(4) 0.5222(4) 0.0375(19) Uani 1 1 d . . . . .
H113 H 0.1164 0.2834 0.5693 0.045 Uiso 1 1 calc R . . . .
C88 C 0.0179(5) 0.6670(4) -0.1681(5) 0.056(3) Uani 1 1 d . . . . .
H88 H 0.0564 0.6988 -0.1650 0.067 Uiso 1 1 calc R . . . .
C52 C 0.5062(4) 0.4104(4) -0.3734(4) 0.0380(18) Uani 1 1 d . . . . .
H52 H 0.5577 0.4165 -0.3577 0.046 Uiso 1 1 calc R . . . .
C19 C -0.4989(4) 0.3910(4) -0.7654(4) 0.0323(17) Uani 1 1 d . . . . .
H19 H -0.5500 0.3820 -0.7815 0.039 Uiso 1 1 calc R . . . .
C89 C 0.0288(4) 0.5903(4) -0.1583(4) 0.0423(19) Uani 1 1 d . . . . .
H89 H 0.0755 0.5699 -0.1480 0.051 Uiso 1 1 calc R . . . .
C100 C 0.4425(5) 0.1261(4) 0.0480(5) 0.051(2) Uani 1 1 d . . . . .
H100 H 0.4726 0.1483 0.0293 0.061 Uiso 1 1 calc R . . . .
C57 C 0.3484(5) 0.7146(4) -0.3200(4) 0.049(2) Uani 1 1 d . . . . .
H57 H 0.3461 0.7671 -0.3242 0.059 Uiso 1 1 calc R . . . .
C123 C -0.1171(5) 0.7187(4) 0.1836(4) 0.048(2) Uani 1 1 d . . . . .
H123 H -0.1153 0.7710 0.1793 0.057 Uiso 1 1 calc R . . . .
C51 C 0.4608(5) 0.3776(4) -0.4411(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.4813 0.3620 -0.4719 0.052 Uiso 1 1 calc R . . . .
C102 C 0.4211(4) 0.0955(4) 0.1493(4) 0.0356(17) Uani 1 1 d . . . . .
H102 H 0.4365 0.0971 0.2006 0.043 Uiso 1 1 calc R . . . .
C49 C 0.3561(4) 0.3919(4) -0.4189(4) 0.0322(17) Uani 1 1 d . . . . .
H49 H 0.3048 0.3848 -0.4344 0.039 Uiso 1 1 calc R . . . .
C26 C -0.1738(4) -0.1027(4) -0.4045(5) 0.0398(19) Uani 1 1 d . . . . .
H26 H -0.1647 -0.0781 -0.4404 0.048 Uiso 1 1 calc R . . . .
C66 C 0.6578(5) -0.1103(4) -0.0333(4) 0.054(2) Uani 1 1 d . . . . .
H66 H 0.6459 -0.0910 -0.0805 0.064 Uiso 1 1 calc R . . . .
C86 C -0.1063(5) 0.6505(4) -0.1883(4) 0.046(2) Uani 1 1 d . . . . .
H86 H -0.1531 0.6712 -0.1992 0.055 Uiso 1 1 calc R . . . .
C50 C 0.3863(5) 0.3679(5) -0.4634(4) 0.047(2) Uani 1 1 d . . . . .
H50 H 0.3556 0.3448 -0.5093 0.056 Uiso 1 1 calc R . . . .
C125 C -0.1753(5) 0.6111(4) 0.2003(5) 0.047(2) Uani 1 1 d . . . . .
H125 H -0.2132 0.5894 0.2086 0.057 Uiso 1 1 calc R . . . .
C6 C -0.4098(3) 0.2246(3) -0.4920(3) 0.0198(14) Uani 1 1 d . . . . .
C91 C 0.0988(4) 0.4259(4) -0.1909(4) 0.0361(18) Uani 1 1 d . . . . .
H91 H 0.1320 0.4475 -0.1450 0.043 Uiso 1 1 calc R . . . .
C127 C -0.1350(5) 0.3873(4) 0.0816(4) 0.0356(18) Uani 1 1 d . . . . .
H127 H -0.1869 0.3846 0.0652 0.043 Uiso 1 1 calc R . . . .
C13 C -0.4698(5) 0.6026(4) -0.6949(5) 0.053(2) Uani 1 1 d . . . . .
H13 H -0.4372 0.5747 -0.7066 0.064 Uiso 1 1 calc R . . . .
C55 C 0.3047(5) 0.6008(5) -0.2921(4) 0.0436(19) Uani 1 1 d . . . . .
H55 H 0.2725 0.5754 -0.2781 0.052 Uiso 1 1 calc R . . . .
C136 C 0.1866(4) -0.2190(4) 0.5283(5) 0.042(2) Uani 1 1 d . . . . .
H136 H 0.1924 -0.2713 0.5304 0.051 Uiso 1 1 calc R . . . .
C85 C -0.0955(4) 0.5745(4) -0.1788(4) 0.0348(18) Uani 1 1 d . . . . .
H85 H -0.1348 0.5435 -0.1829 0.042 Uiso 1 1 calc R . . . .
C122 C -0.0679(5) 0.6748(4) 0.1731(4) 0.048(2) Uani 1 1 d . . . . .
H122 H -0.0307 0.6966 0.1638 0.057 Uiso 1 1 calc R . . . .
C58 C 0.3950(5) 0.6763(4) -0.3371(5) 0.049(2) Uani 1 1 d . . . . .
H58 H 0.4259 0.7018 -0.3528 0.059 Uiso 1 1 calc R . . . .
C135 C 0.1971(5) -0.1784(4) 0.4781(5) 0.048(2) Uani 1 1 d . . . . .
H135 H 0.2118 -0.2030 0.4462 0.058 Uiso 1 1 calc R . . . .
C106 C 0.3227(4) -0.2355(4) 0.1277(5) 0.044(2) Uani 1 1 d . . . . .
H106 H 0.3275 -0.2877 0.1251 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1825(5) -0.2150(5) -0.3467(6) 0.058(3) Uani 1 1 d . . . . .
H28 H -0.1789 -0.2674 -0.3424 0.070 Uiso 1 1 calc R . . . .
C105 C 0.3054(5) -0.2061(4) 0.1800(5) 0.049(2) Uani 1 1 d . . . . .
H105 H 0.2971 -0.2376 0.2125 0.059 Uiso 1 1 calc R . . . .
C129 C -0.0310(6) 0.3598(4) 0.0625(5) 0.052(2) Uani 1 1 d . . . . .
H129 H -0.0106 0.3386 0.0336 0.062 Uiso 1 1 calc R . . . .
C101 C 0.4646(5) 0.1274(5) 0.1225(5) 0.051(2) Uani 1 1 d . . . . .
H101 H 0.5100 0.1505 0.1553 0.062 Uiso 1 1 calc R . . . .
C95 C -0.0233(4) 0.3807(4) -0.2742(4) 0.0381(18) Uani 1 1 d . . . . .
H95 H -0.0734 0.3714 -0.2857 0.046 Uiso 1 1 calc R . . . .
C141 C 0.2461(8) 0.0959(6) 0.3840(7) 0.079(4) Uani 1 1 d . . . . .
H141 H 0.2369 0.0913 0.3344 0.094 Uiso 1 1 calc R . . . .
C124 C -0.1683(5) 0.6880(4) 0.2001(5) 0.058(3) Uani 1 1 d . . . . .
H124 H -0.1993 0.7189 0.2114 0.070 Uiso 1 1 calc R . . . .
C17 C -0.5598(5) 0.6070(4) -0.6542(5) 0.053(2) Uani 1 1 d . . . . .
H17 H -0.5904 0.5828 -0.6374 0.064 Uiso 1 1 calc R . . . .
C33 C -0.0430(4) 0.1292(4) -0.4074(5) 0.047(2) Uani 1 1 d . . . . .
H33 H 0.0026 0.1545 -0.3799 0.056 Uiso 1 1 calc R . . . .
C30 C -0.2029(5) -0.0987(4) -0.3045(5) 0.048(2) Uani 1 1 d . . . . .
H30 H -0.2134 -0.0715 -0.2708 0.057 Uiso 1 1 calc R . . . .
C64 C 0.6875(5) -0.2132(5) 0.0485(5) 0.053(2) Uani 1 1 d . . . . .
H64 H 0.6953 -0.2649 0.0577 0.064 Uiso 1 1 calc R . . . .
C138 C 0.1573(5) -0.1062(4) 0.5705(5) 0.045(2) Uani 1 1 d . . . . .
H138 H 0.1433 -0.0815 0.6029 0.054 Uiso 1 1 calc R . . . .
C144 C 0.2744(4) 0.1116(4) 0.5292(5) 0.053(2) Uani 1 1 d . . . . .
H144 H 0.2840 0.1175 0.5788 0.064 Uiso 1 1 calc R . . . .
C65 C 0.6701(6) -0.1856(4) -0.0200(5) 0.068(3) Uani 1 1 d . . . . .
H65 H 0.6666 -0.2179 -0.0580 0.082 Uiso 1 1 calc R . . . .
C27 C -0.1698(5) -0.1797(4) -0.3999(5) 0.050(2) Uani 1 1 d . . . . .
H27 H -0.1587 -0.2077 -0.4327 0.060 Uiso 1 1 calc R . . . .
C140 C 0.1967(5) 0.0668(4) 0.4046(5) 0.053(2) Uani 1 1 d . . . . .
H140 H 0.1533 0.0423 0.3696 0.064 Uiso 1 1 calc R . . . .
C62 C 0.6815(4) -0.0916(4) 0.0904(4) 0.0408(19) Uani 1 1 d . . . . .
H62 H 0.6864 -0.0597 0.1291 0.049 Uiso 1 1 calc R . . . .
C128 C -0.1052(6) 0.3555(5) 0.0394(4) 0.055(3) Uani 1 1 d . . . . .
H128 H -0.1366 0.3309 -0.0053 0.066 Uiso 1 1 calc R . . . .
C93 C 0.0771(6) 0.3738(5) -0.3054(5) 0.061(3) Uani 1 1 d . . . . .
H93 H 0.0948 0.3603 -0.3391 0.073 Uiso 1 1 calc R . . . .
C94 C 0.0031(6) 0.3604(5) -0.3236(4) 0.058(3) Uani 1 1 d . . . . .
H94 H -0.0291 0.3377 -0.3692 0.069 Uiso 1 1 calc R . . . .
C137 C 0.1673(5) -0.1826(4) 0.5760(5) 0.053(2) Uani 1 1 d . . . . .
H137 H 0.1610 -0.2096 0.6123 0.064 Uiso 1 1 calc R . . . .
C63 C 0.6935(5) -0.1667(4) 0.1031(5) 0.047(2) Uani 1 1 d . . . . .
H63 H 0.7062 -0.1862 0.1504 0.056 Uiso 1 1 calc R . . . .
C14 C -0.4742(6) 0.6784(4) -0.7054(6) 0.060(3) Uani 1 1 d . . . . .
H14A H -0.4442 0.7025 -0.7229 0.072 Uiso 1 1 calc R . . . .
C56 C 0.3043(5) 0.6784(5) -0.2966(5) 0.053(2) Uani 1 1 d . . . . .
H56 H 0.2729 0.7062 -0.2832 0.064 Uiso 1 1 calc R . . . .
C16 C -0.5642(6) 0.6826(5) -0.6646(5) 0.067(3) Uani 1 1 d . . . . .
H16A H -0.5974 0.7104 -0.6536 0.081 Uiso 1 1 calc R . . . .
C29 C -0.1997(5) -0.1754(5) -0.3012(6) 0.061(3) Uani 1 1 d . . . . .
H29 H -0.2098 -0.2005 -0.2662 0.074 Uiso 1 1 calc R . . . .
C143 C 0.3227(5) 0.1401(6) 0.5058(8) 0.083(4) Uani 1 1 d . . . . .
H143 H 0.3659 0.1657 0.5397 0.100 Uiso 1 1 calc R . . . .
C142 C 0.3087(7) 0.1317(7) 0.4340(9) 0.093(5) Uani 1 1 d . . . . .
H142 H 0.3429 0.1508 0.4189 0.112 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se5 P5 2.1045(18) . ?
Se6 P6 2.1074(17) . ?
Se4 P4 2.1043(18) . ?
Se8 P8 2.1001(18) . ?
Se3 P3 2.1000(18) . ?
Se1 P1 2.1039(19) . ?
Se7 P7 2.1018(19) . ?
Se2 P2 2.0995(18) . ?
P5 C84 1.798(6) . ?
P5 C83 1.831(6) . ?
P5 C90 1.807(6) . ?
P6 C96 1.830(6) . ?
P6 C103 1.808(7) . ?
P6 C97 1.815(7) . ?
P3 C47 1.828(6) . ?
P3 C54 1.824(7) . ?
P3 C48 1.813(7) . ?
P7 C120 1.819(6) . ?
P7 C119 1.816(6) . ?
P7 C126 1.815(7) . ?
P4 C67 1.808(7) . ?
P4 C60 1.823(6) . ?
P4 C61 1.806(7) . ?
P1 C11 1.824(6) . ?
P1 C18 1.816(7) . ?
P1 C12 1.827(7) . ?
P8 C133 1.811(7) . ?
P8 C132 1.840(6) . ?
P8 C139 1.813(7) . ?
P2 C31 1.826(7) . ?
P2 C24 1.820(6) . ?
P2 C25 1.796(7) . ?
N12 H12 0.8800 . ?
N12 C79 1.373(7) . ?
N12 C96 1.437(8) . ?
N11 C82 1.325(8) . ?
N11 C78 1.337(8) . ?
N1 C5 1.334(8) . ?
N1 C1 1.343(8) . ?
N4 H4 0.8800 . ?
N4 C24 1.454(8) . ?
N4 C7 1.373(8) . ?
N14 H14 0.8800 . ?
N14 C119 1.433(8) . ?
N14 C110 1.361(8) . ?
N3 H3 0.8800 . ?
N3 C11 1.440(8) . ?
N3 C2 1.366(8) . ?
N7 C42 1.346(8) . ?
N7 C46 1.338(8) . ?
N6 H6 0.8800 . ?
N6 C38 1.362(8) . ?
N6 C47 1.438(8) . ?
N15 C118 1.338(8) . ?
N15 C114 1.345(8) . ?
N9 C73 1.337(8) . ?
N9 C77 1.326(8) . ?
N10 H10 0.8800 . ?
N10 C83 1.454(8) . ?
N10 C74 1.366(8) . ?
N16 H16 0.8800 . ?
N16 C115 1.365(8) . ?
N16 C132 1.439(8) . ?
N8 H8 0.8800 . ?
N8 C60 1.443(8) . ?
N8 C43 1.376(8) . ?
N2 C10 1.328(8) . ?
N2 C6 1.346(8) . ?
N5 C41 1.339(8) . ?
N5 C37 1.344(8) . ?
N13 C109 1.335(8) . ?
N13 C113 1.333(8) . ?
C79 C80 1.401(8) . ?
C79 C78 1.429(8) . ?
C120 C121 1.361(10) . ?
C120 C125 1.386(10) . ?
C3 H3A 0.9500 . ?
C3 C2 1.399(8) . ?
C3 C4 1.368(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.378(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.371(9) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.409(8) . ?
C39 C40 1.366(9) . ?
C103 C104 1.403(9) . ?
C103 C108 1.394(9) . ?
C115 C114 1.431(9) . ?
C115 C116 1.390(9) . ?
C67 C72 1.395(9) . ?
C67 C68 1.395(9) . ?
C73 C74 1.420(9) . ?
C73 C78 1.501(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(9) . ?
C131 H131 0.9500 . ?
C131 C130 1.388(10) . ?
C131 C126 1.402(10) . ?
C53 H53 0.9500 . ?
C53 C48 1.400(9) . ?
C53 C52 1.385(9) . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C69 H69 0.9500 . ?
C69 C70 1.379(10) . ?
C69 C68 1.393(9) . ?
C36 H36 0.9500 . ?
C36 C31 1.387(9) . ?
C36 C35 1.386(10) . ?
C111 H111 0.9500 . ?
C111 C110 1.412(9) . ?
C111 C112 1.391(9) . ?
C84 C89 1.385(10) . ?
C84 C85 1.390(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C43 C42 1.418(9) . ?
C43 C44 1.398(9) . ?
C72 H72 0.9500 . ?
C72 C71 1.377(10) . ?
C118 H118 0.9500 . ?
C118 C117 1.387(9) . ?
C31 C32 1.382(9) . ?
C74 C75 1.406(9) . ?
C38 C37 1.424(9) . ?
C2 C1 1.428(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C42 C37 1.490(8) . ?
C40 H40 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.378(10) . ?
C21 C20 1.367(11) . ?
C97 C98 1.383(9) . ?
C97 C102 1.407(10) . ?
C82 H82 0.9500 . ?
C82 C81 1.383(9) . ?
C54 C59 1.373(10) . ?
C54 C55 1.383(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C133 C134 1.373(10) . ?
C133 C138 1.374(10) . ?
C46 H46 0.9500 . ?
C46 C45 1.363(9) . ?
C92 H92 0.9500 . ?
C92 C91 1.381(10) . ?
C92 C93 1.369(13) . ?
C114 C109 1.499(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.382(10) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.367(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(9) . ?
C48 C49 1.385(9) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C45 H45 0.9500 . ?
C70 H70 0.9500 . ?
C70 C71 1.366(10) . ?
C71 H71 0.9500 . ?
C110 C109 1.428(9) . ?
C130 H130 0.9500 . ?
C130 C129 1.364(12) . ?
C134 H134 0.9500 . ?
C134 C135 1.384(10) . ?
C7 C8 1.407(9) . ?
C7 C6 1.424(9) . ?
C75 H75 0.9500 . ?
C75 C76 1.375(9) . ?
C117 H117 0.9500 . ?
C117 C116 1.369(9) . ?
C8 H8A 0.9500 . ?
C8 C9 1.375(9) . ?
C61 C66 1.392(11) . ?
C61 C62 1.375(10) . ?
C18 C23 1.399(9) . ?
C18 C19 1.385(9) . ?
C68 H68 0.9500 . ?
C90 C91 1.393(10) . ?
C90 C95 1.398(10) . ?
C81 H81 0.9500 . ?
C10 H10A 0.9500 . ?
C10 C9 1.382(10) . ?
C139 C144 1.405(11) . ?
C139 C140 1.411(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(9) . ?
C34 H34 0.9500 . ?
C34 C33 1.386(11) . ?
C12 C13 1.354(10) . ?
C12 C17 1.373(10) . ?
C104 H104 0.9500 . ?
C104 C105 1.380(10) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(10) . ?
C126 C127 1.374(9) . ?
C108 H108 0.9500 . ?
C108 C107 1.382(10) . ?
C25 C26 1.384(10) . ?
C25 C30 1.399(10) . ?
C4 H4A 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.365(11) . ?
C15 C16 1.358(12) . ?
C23 H23 0.9500 . ?
C77 H77 0.9500 . ?
C77 C76 1.397(10) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.406(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(11) . ?
C107 H107 0.9500 . ?
C107 C106 1.351(11) . ?
C76 H76 0.9500 . ?
C112 H112 0.9500 . ?
C112 C113 1.378(10) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(12) . ?
C1 C6 1.489(8) . ?
C87 H87 0.9500 . ?
C87 C88 1.384(12) . ?
C87 C86 1.349(12) . ?
C116 H116 0.9500 . ?
C113 H113 0.9500 . ?
C88 H88 0.9500 . ?
C88 C89 1.401(11) . ?
C52 H52 0.9500 . ?
C52 C51 1.392(11) . ?
C19 H19 0.9500 . ?
C89 H89 0.9500 . ?
C100 H100 0.9500 . ?
C100 C101 1.381(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.349(12) . ?
C57 C56 1.369(13) . ?
C123 H123 0.9500 . ?
C123 C122 1.373(11) . ?
C123 C124 1.358(12) . ?
C51 H51 0.9500 . ?
C51 C50 1.379(12) . ?
C102 H102 0.9500 . ?
C102 C101 1.370(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.391(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.386(11) . ?
C86 H86 0.9500 . ?
C86 C85 1.387(10) . ?
C50 H50 0.9500 . ?
C125 H125 0.9500 . ?
C125 C124 1.396(11) . ?
C91 H91 0.9500 . ?
C127 H127 0.9500 . ?
C127 C128 1.395(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.403(12) . ?
C136 H136 0.9500 . ?
C136 C135 1.360(11) . ?
C136 C137 1.381(12) . ?
C85 H85 0.9500 . ?
C122 H122 0.9500 . ?
C58 H58 0.9500 . ?
C135 H135 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.385(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.391(13) . ?
C28 C29 1.348(14) . ?
C105 H105 0.9500 . ?
C129 H129 0.9500 . ?
C129 C128 1.361(13) . ?
C101 H101 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.403(11) . ?
C141 H141 0.9500 . ?
C141 C140 1.368(13) . ?
C141 C142 1.370(17) . ?
C124 H124 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.376(11) . ?
C33 H33 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.386(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.375(13) . ?
C64 C63 1.359(12) . ?
C138 H138 0.9500 . ?
C138 C137 1.391(11) . ?
C144 H144 0.9500 . ?
C144 C143 1.380(12) . ?
C65 H65 0.9500 . ?
C27 H27 0.9500 . ?
C140 H140 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.382(11) . ?
C128 H128 0.9500 . ?
C93 H93 0.9500 . ?
C93 C94 1.396(13) . ?
C94 H94 0.9500 . ?
C137 H137 0.9500 . ?
C63 H63 0.9500 . ?
C14 H14A 0.9500 . ?
C56 H56 0.9500 . ?
C16 H16A 0.9500 . ?
C29 H29 0.9500 . ?
C143 H143 0.9500 . ?
C143 C142 1.376(17) . ?
C142 H142 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
C84 P5 Se5 114.6(2) . . ?
C84 P5 C83 103.8(3) . . ?
C84 P5 C90 106.1(3) . . ?
C83 P5 Se5 110.7(2) . . ?
C90 P5 Se5 114.7(2) . . ?
C90 P5 C83 106.0(3) . . ?
C96 P6 Se6 111.5(2) . . ?
C103 P6 Se6 114.9(2) . . ?
C103 P6 C96 102.2(3) . . ?
C103 P6 C97 107.1(3) . . ?
C97 P6 Se6 114.0(2) . . ?
C97 P6 C96 106.1(3) . . ?
C47 P3 Se3 111.2(2) . . ?
C54 P3 Se3 114.5(2) . . ?
C54 P3 C47 102.4(3) . . ?
C48 P3 Se3 113.8(2) . . ?
C48 P3 C47 107.4(3) . . ?
C48 P3 C54 106.8(3) . . ?
C120 P7 Se7 114.4(2) . . ?
C119 P7 Se7 112.2(2) . . ?
C119 P7 C120 101.6(3) . . ?
C126 P7 Se7 113.7(2) . . ?
C126 P7 C120 107.7(3) . . ?
C126 P7 C119 106.5(3) . . ?
C67 P4 Se4 114.7(2) . . ?
C67 P4 C60 106.4(3) . . ?
C60 P4 Se4 110.4(2) . . ?
C61 P4 Se4 114.3(2) . . ?
C61 P4 C67 106.0(3) . . ?
C61 P4 C60 104.2(3) . . ?
C11 P1 Se1 110.4(2) . . ?
C11 P1 C12 104.0(3) . . ?
C18 P1 Se1 114.8(2) . . ?
C18 P1 C11 105.9(3) . . ?
C18 P1 C12 106.2(3) . . ?
C12 P1 Se1 114.6(2) . . ?
C133 P8 Se8 114.8(2) . . ?
C133 P8 C132 103.4(3) . . ?
C133 P8 C139 107.2(3) . . ?
C132 P8 Se8 110.9(2) . . ?
C139 P8 Se8 114.1(3) . . ?
C139 P8 C132 105.5(3) . . ?
C31 P2 Se2 113.2(2) . . ?
C24 P2 Se2 112.6(2) . . ?
C24 P2 C31 107.0(3) . . ?
C25 P2 Se2 114.6(2) . . ?
C25 P2 C31 107.3(3) . . ?
C25 P2 C24 101.1(3) . . ?
C79 N12 H12 119.5 . . ?
C79 N12 C96 121.0(5) . . ?
C96 N12 H12 119.5 . . ?
C82 N11 C78 120.3(5) . . ?
C5 N1 C1 120.4(6) . . ?
C24 N4 H4 119.0 . . ?
C7 N4 H4 119.0 . . ?
C7 N4 C24 122.0(5) . . ?
C119 N14 H14 118.9 . . ?
C110 N14 H14 118.9 . . ?
C110 N14 C119 122.2(5) . . ?
C11 N3 H3 119.0 . . ?
C2 N3 H3 119.0 . . ?
C2 N3 C11 122.0(5) . . ?
C46 N7 C42 120.1(6) . . ?
C38 N6 H6 119.5 . . ?
C38 N6 C47 120.9(5) . . ?
C47 N6 H6 119.5 . . ?
C118 N15 C114 120.0(6) . . ?
C77 N9 C73 120.3(6) . . ?
C83 N10 H10 119.2 . . ?
C74 N10 H10 119.2 . . ?
C74 N10 C83 121.6(5) . . ?
C115 N16 H16 119.3 . . ?
C115 N16 C132 121.4(5) . . ?
C132 N16 H16 119.3 . . ?
C60 N8 H8 119.0 . . ?
C43 N8 H8 119.0 . . ?
C43 N8 C60 122.0(5) . . ?
C10 N2 C6 120.8(6) . . ?
C41 N5 C37 120.1(5) . . ?
C113 N13 C109 120.6(6) . . ?
N12 C79 C80 121.6(5) . . ?
N12 C79 C78 121.3(5) . . ?
C80 C79 C78 117.2(5) . . ?
C121 C120 P7 122.0(5) . . ?
C121 C120 C125 119.5(6) . . ?
C125 C120 P7 118.2(5) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C4 C3 C2 121.1(6) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.9(6) . . ?
C81 C80 H80 120.1 . . ?
N5 C41 H41 119.1 . . ?
N5 C41 C40 121.8(6) . . ?
C40 C41 H41 119.1 . . ?
P6 C96 H96A 109.7 . . ?
P6 C96 H96B 109.7 . . ?
N12 C96 P6 109.9(4) . . ?
N12 C96 H96A 109.7 . . ?
N12 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 120.0(6) . . ?
C104 C103 P6 119.4(5) . . ?
C108 C103 P6 122.0(5) . . ?
C108 C103 C104 118.5(6) . . ?
N16 C115 C114 121.7(6) . . ?
N16 C115 C116 121.6(6) . . ?
C116 C115 C114 116.6(6) . . ?
C72 C67 P4 119.4(5) . . ?
C68 C67 P4 123.0(5) . . ?
C68 C67 C72 117.4(6) . . ?
N9 C73 C74 121.7(6) . . ?
N9 C73 C78 116.2(5) . . ?
C74 C73 C78 122.1(5) . . ?
N1 C5 H5 119.0 . . ?
N1 C5 C4 122.1(6) . . ?
C4 C5 H5 119.0 . . ?
C130 C131 H131 120.6 . . ?
C130 C131 C126 118.7(7) . . ?
C126 C131 H131 120.6 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C48 120.5(7) . . ?
P1 C11 H11C 109.9 . . ?
P1 C11 H11D 109.9 . . ?
N3 C11 P1 108.7(4) . . ?
N3 C11 H11C 109.9 . . ?
N3 C11 H11D 109.9 . . ?
H11C C11 H11D 108.3 . . ?
P7 C119 H11A 109.4 . . ?
P7 C119 H11B 109.4 . . ?
N14 C119 P7 111.3(4) . . ?
N14 C119 H11A 109.4 . . ?
N14 C119 H11B 109.4 . . ?
H11A C119 H11B 108.0 . . ?
C70 C69 H69 120.2 . . ?
C70 C69 C68 119.6(7) . . ?
C68 C69 H69 120.2 . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C31 119.7(7) . . ?
C110 C111 H111 119.9 . . ?
C112 C111 H111 119.9 . . ?
C112 C111 C110 120.1(6) . . ?
C89 C84 P5 120.9(5) . . ?
C89 C84 C85 118.5(6) . . ?
C85 C84 P5 120.6(5) . . ?
P5 C83 H83A 110.0 . . ?
P5 C83 H83B 110.0 . . ?
N10 C83 P5 108.7(4) . . ?
N10 C83 H83A 110.0 . . ?
N10 C83 H83B 110.0 . . ?
H83A C83 H83B 108.3 . . ?
P4 C60 H60A 110.0 . . ?
P4 C60 H60B 110.0 . . ?
N8 C60 P4 108.5(4) . . ?
N8 C60 H60A 110.0 . . ?
N8 C60 H60B 110.0 . . ?
H60A C60 H60B 108.4 . . ?
N8 C43 C42 121.5(5) . . ?
N8 C43 C44 120.7(6) . . ?
C44 C43 C42 117.8(6) . . ?
C67 C72 H72 119.0 . . ?
C71 C72 C67 122.0(7) . . ?
C71 C72 H72 119.0 . . ?
N15 C118 H118 118.9 . . ?
N15 C118 C117 122.1(6) . . ?
C117 C118 H118 118.9 . . ?
C36 C31 P2 122.0(5) . . ?
C32 C31 P2 118.7(5) . . ?
C32 C31 C36 119.3(7) . . ?
N10 C74 C73 122.4(5) . . ?
N10 C74 C75 121.2(5) . . ?
C75 C74 C73 116.4(6) . . ?
N6 C38 C39 121.8(6) . . ?
N6 C38 C37 121.3(5) . . ?
C39 C38 C37 116.8(5) . . ?
N3 C2 C3 121.7(6) . . ?
N3 C2 C1 121.5(5) . . ?
C3 C2 C1 116.7(5) . . ?
P3 C47 H47A 109.5 . . ?
P3 C47 H47B 109.5 . . ?
N6 C47 P3 110.7(4) . . ?
N6 C47 H47A 109.5 . . ?
N6 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N7 C42 C43 120.7(6) . . ?
N7 C42 C37 116.0(5) . . ?
C43 C42 C37 123.3(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(6) . . ?
C39 C40 H40 120.0 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(7) . . ?
C98 C97 P6 122.0(5) . . ?
C98 C97 C102 118.5(6) . . ?
C102 C97 P6 119.5(5) . . ?
N11 C82 H82 118.8 . . ?
N11 C82 C81 122.4(6) . . ?
C81 C82 H82 118.8 . . ?
C59 C54 P3 122.2(5) . . ?
C59 C54 C55 119.8(7) . . ?
C55 C54 P3 118.0(6) . . ?
P2 C24 H24A 109.7 . . ?
P2 C24 H24B 109.7 . . ?
N4 C24 P2 109.7(4) . . ?
N4 C24 H24A 109.7 . . ?
N4 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C134 C133 P8 120.9(5) . . ?
C134 C133 C138 118.5(7) . . ?
C138 C133 P8 120.5(6) . . ?
N7 C46 H46 118.9 . . ?
N7 C46 C45 122.3(6) . . ?
C45 C46 H46 118.9 . . ?
C91 C92 H92 120.2 . . ?
C93 C92 H92 120.2 . . ?
C93 C92 C91 119.6(8) . . ?
N15 C114 C115 121.2(5) . . ?
N15 C114 C109 116.0(6) . . ?
C115 C114 C109 122.8(5) . . ?
N11 C78 C79 121.2(5) . . ?
N11 C78 C73 116.0(5) . . ?
C79 C78 C73 122.7(5) . . ?
C54 C59 H59 119.5 . . ?
C54 C59 C58 121.1(7) . . ?
C58 C59 H59 119.5 . . ?
C97 C98 H98 119.9 . . ?
C97 C98 C99 120.2(7) . . ?
C99 C98 H98 119.9 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(7) . . ?
C34 C35 H35 119.6 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C53 C48 P3 121.8(5) . . ?
C49 C48 P3 119.3(5) . . ?
C49 C48 C53 118.9(6) . . ?
N5 C37 C38 121.3(5) . . ?
N5 C37 C42 114.9(5) . . ?
C38 C37 C42 123.7(5) . . ?
P8 C132 H13A 110.0 . . ?
P8 C132 H13B 110.0 . . ?
N16 C132 P8 108.3(4) . . ?
N16 C132 H13A 110.0 . . ?
N16 C132 H13B 110.0 . . ?
H13A C132 H13B 108.4 . . ?
C46 C45 C44 119.4(6) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 120.9(7) . . ?
C71 C70 H70 119.5 . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.3(7) . . ?
C70 C71 H71 120.3 . . ?
N14 C110 C111 120.9(6) . . ?
N14 C110 C109 122.4(6) . . ?
C111 C110 C109 116.6(5) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 C131 121.5(8) . . ?
C129 C130 H130 119.2 . . ?
N13 C109 C114 115.8(6) . . ?
N13 C109 C110 121.5(6) . . ?
C110 C109 C114 122.7(5) . . ?
C133 C134 H134 120.0 . . ?
C133 C134 C135 119.9(7) . . ?
C135 C134 H134 120.0 . . ?
N4 C7 C8 121.0(6) . . ?
N4 C7 C6 122.1(6) . . ?
C8 C7 C6 116.9(6) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 C74 121.1(6) . . ?
C76 C75 H75 119.4 . . ?
C118 C117 H117 120.8 . . ?
C116 C117 C118 118.5(6) . . ?
C116 C117 H117 120.8 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8A 120.0 . . ?
C66 C61 P4 121.2(5) . . ?
C62 C61 P4 120.2(6) . . ?
C62 C61 C66 118.6(7) . . ?
C23 C18 P1 121.6(5) . . ?
C19 C18 P1 119.3(5) . . ?
C19 C18 C23 119.0(6) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.7(7) . . ?
C69 C68 H68 119.6 . . ?
C91 C90 P5 122.1(5) . . ?
C91 C90 C95 119.5(6) . . ?
C95 C90 P5 118.4(5) . . ?
C80 C81 C82 119.1(6) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 H81 120.5 . . ?
N2 C10 H10A 119.2 . . ?
N2 C10 C9 121.5(6) . . ?
C9 C10 H10A 119.2 . . ?
C144 C139 P8 118.8(6) . . ?
C144 C139 C140 119.7(7) . . ?
C140 C139 P8 121.6(6) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(7) . . ?
C23 C22 H22 120.5 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C13 C12 P1 122.3(5) . . ?
C13 C12 C17 118.8(7) . . ?
C17 C12 P1 118.9(5) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 C103 121.1(7) . . ?
C105 C104 H104 119.5 . . ?
C120 C121 H121 119.7 . . ?
C120 C121 C122 120.7(7) . . ?
C122 C121 H121 119.7 . . ?
C131 C126 P7 121.7(5) . . ?
C127 C126 P7 119.2(6) . . ?
C127 C126 C131 119.1(7) . . ?
C103 C108 H108 120.3 . . ?
C107 C108 C103 119.5(7) . . ?
C107 C108 H108 120.3 . . ?
C26 C25 P2 122.5(6) . . ?
C26 C25 C30 118.7(7) . . ?
C30 C25 P2 118.7(6) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4A 120.7 . . ?
C5 C4 H4A 120.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C16 C15 C14 119.3(7) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 C18 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
N9 C77 H77 118.8 . . ?
N9 C77 C76 122.4(6) . . ?
C76 C77 H77 118.8 . . ?
C8 C9 C10 119.6(6) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21 C20 C19 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 H32 119.7 . . ?
C108 C107 H107 119.4 . . ?
C106 C107 C108 121.2(8) . . ?
C106 C107 H107 119.4 . . ?
C75 C76 C77 117.8(6) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C111 C112 H112 120.6 . . ?
C113 C112 C111 118.7(6) . . ?
C113 C112 H112 120.6 . . ?
C98 C99 H99 119.7 . . ?
C100 C99 C98 120.6(8) . . ?
C100 C99 H99 119.7 . . ?
N1 C1 C2 121.0(5) . . ?
N1 C1 C6 115.8(5) . . ?
C2 C1 C6 123.2(5) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C86 C87 C88 121.7(7) . . ?
C115 C116 H116 119.3 . . ?
C117 C116 C115 121.4(6) . . ?
C117 C116 H116 119.3 . . ?
N13 C113 C112 122.4(6) . . ?
N13 C113 H113 118.8 . . ?
C112 C113 H113 118.8 . . ?
C87 C88 H88 121.0 . . ?
C87 C88 C89 117.9(8) . . ?
C89 C88 H88 121.0 . . ?
C53 C52 H52 120.1 . . ?
C53 C52 C51 119.8(7) . . ?
C51 C52 H52 120.1 . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C84 C89 C88 121.3(7) . . ?
C84 C89 H89 119.4 . . ?
C88 C89 H89 119.4 . . ?
C99 C100 H100 120.2 . . ?
C101 C100 C99 119.6(7) . . ?
C101 C100 H100 120.2 . . ?
C58 C57 H57 119.7 . . ?
C58 C57 C56 120.5(8) . . ?
C56 C57 H57 119.7 . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C124 C123 C122 120.6(7) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 119.9 . . ?
C97 C102 H102 119.5 . . ?
C101 C102 C97 121.0(8) . . ?
C101 C102 H102 119.5 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(7) . . ?
C50 C49 H49 119.7 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C61 C66 H66 119.7 . . ?
C65 C66 C61 120.6(8) . . ?
C65 C66 H66 119.7 . . ?
C87 C86 H86 119.9 . . ?
C87 C86 C85 120.3(8) . . ?
C85 C86 H86 119.9 . . ?
C51 C50 C49 120.0(7) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C120 C125 H125 120.2 . . ?
C120 C125 C124 119.7(8) . . ?
C124 C125 H125 120.2 . . ?
N2 C6 C7 121.0(5) . . ?
N2 C6 C1 115.7(5) . . ?
C7 C6 C1 123.2(5) . . ?
C92 C91 C90 121.1(8) . . ?
C92 C91 H91 119.5 . . ?
C90 C91 H91 119.5 . . ?
C126 C127 H127 119.6 . . ?
C126 C127 C128 120.9(8) . . ?
C128 C127 H127 119.6 . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.7(8) . . ?
C14 C13 H13 119.1 . . ?
C54 C55 H55 121.0 . . ?
C54 C55 C56 118.0(8) . . ?
C56 C55 H55 121.0 . . ?
C135 C136 H136 120.6 . . ?
C135 C136 C137 118.8(7) . . ?
C137 C136 H136 120.6 . . ?
C84 C85 H85 119.8 . . ?
C86 C85 C84 120.3(7) . . ?
C86 C85 H85 119.8 . . ?
C121 C122 H122 120.3 . . ?
C123 C122 C121 119.5(8) . . ?
C123 C122 H122 120.3 . . ?
C59 C58 H58 120.2 . . ?
C57 C58 C59 119.6(8) . . ?
C57 C58 H58 120.2 . . ?
C134 C135 H135 119.1 . . ?
C136 C135 C134 121.8(8) . . ?
C136 C135 H135 119.1 . . ?
C107 C106 H106 119.5 . . ?
C107 C106 C105 121.1(7) . . ?
C105 C106 H106 119.5 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C29 C28 C27 120.6(8) . . ?
C104 C105 C106 118.6(7) . . ?
C104 C105 H105 120.7 . . ?
C106 C105 H105 120.7 . . ?
C130 C129 H129 120.0 . . ?
C128 C129 C130 120.0(8) . . ?
C128 C129 H129 120.0 . . ?
C100 C101 H101 119.9 . . ?
C102 C101 C100 120.1(8) . . ?
C102 C101 H101 119.9 . . ?
C90 C95 H95 120.4 . . ?
C90 C95 C94 119.3(8) . . ?
C94 C95 H95 120.4 . . ?
C140 C141 H141 119.6 . . ?
C140 C141 C142 120.8(11) . . ?
C142 C141 H141 119.6 . . ?
C123 C124 C125 119.8(8) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C12 C17 H17 120.2 . . ?
C12 C17 C16 119.5(8) . . ?
C16 C17 H17 120.2 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(8) . . ?
C32 C33 H33 120.0 . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.6(9) . . ?
C29 C30 H30 120.2 . . ?
C65 C64 H64 119.9 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(8) . . ?
C133 C138 H138 119.3 . . ?
C133 C138 C137 121.4(8) . . ?
C137 C138 H138 119.3 . . ?
C139 C144 H144 120.5 . . ?
C143 C144 C139 119.0(10) . . ?
C143 C144 H144 120.5 . . ?
C66 C65 H65 120.2 . . ?
C64 C65 C66 119.5(9) . . ?
C64 C65 H65 120.2 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(9) . . ?
C28 C27 H27 120.5 . . ?
C139 C140 H140 120.3 . . ?
C141 C140 C139 119.3(10) . . ?
C141 C140 H140 120.3 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.5(8) . . ?
C63 C62 H62 119.8 . . ?
C127 C128 H128 120.1 . . ?
C129 C128 C127 119.8(8) . . ?
C129 C128 H128 120.1 . . ?
C92 C93 H93 119.5 . . ?
C92 C93 C94 120.9(8) . . ?
C94 C93 H93 119.5 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.6(8) . . ?
C93 C94 H94 120.2 . . ?
C136 C137 C138 119.5(7) . . ?
C136 C137 H137 120.2 . . ?
C138 C137 H137 120.2 . . ?
C64 C63 C62 120.7(8) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C15 C14 C13 119.2(8) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C57 C56 C55 120.9(8) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C15 C16 C17 121.4(8) . . ?
C15 C16 H16A 119.3 . . ?
C17 C16 H16A 119.3 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C144 C143 H143 119.7 . . ?
C142 C143 C144 120.6(11) . . ?
C142 C143 H143 119.7 . . ?
C141 C142 C143 120.6(10) . . ?
C141 C142 H142 119.7 . . ?
C143 C142 H142 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.601
_oxdiff_exptl_absorpt_empirical_full_min 0.772
####################################################################### 
# 
# 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_comp_7
_database_code_depnum_ccdc_archive 'CCDC 2103015'
loop_
_audit_author_name
_audit_author_address
'Dipanjan Mondal'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-08-13 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 B2 F4 N4 P2 Se2'
_chemical_formula_sum            'C36 H30 B2 F4 N4 P2 Se2'
_chemical_formula_weight         836.12
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   25.0141(6)
_cell_length_b                   16.0868(3)
_cell_length_c                   17.0784(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6872.3(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35903
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.5970
_cell_measurement_theta_min      2.0580
_shelx_estimated_absorpt_T_max   0.689
_shelx_estimated_absorpt_T_min   0.550
_exptl_absorpt_coefficient_mu    2.301
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83410
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.175
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79486
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -52.50  60.00   0.50    8.00    --  -20.00  72.00 -36.00  225
  3  ω    -39.00  54.00   0.50    8.00    --  -20.00  72.00-180.00  186
  4  ω    -94.00  70.00   0.50    8.00    --  -20.00   0.00-180.00  328
  5  ω    -58.50  13.00   0.50    8.00    --  -20.00 -72.00 -36.00  143
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10747
_reflns_number_total             12071
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.729(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         12071
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.039
_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)+(0.0504P)²+2.8619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0990
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.271(9)
 0.729(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C60(H60A,H60B), C24(H24A,H24B), C11(H11A,H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C58(H58), C59(H59), C57(H57), C63(H63), C39(H39), C9(H9), C21(H21), C10(H10),
 C64(H64), C69(H69), C50(H50), C51(H51), C40(H40), C41(H41), C52(H52), C13(H13),
  C53(H53), C71(H71), C54(H54), C15(H15), C33(H33), C22(H22), C68(H68),
 C17(H17), C66(H66), C62(H62), C16(H16), C70(H70), C72(H72), C14(H14), C4(H4),
 C20(H20), C5(H5), C8(H8), C30(H30), C19(H19), C3(H3), C65(H65), C26(H26),
 C34(H34), C29(H29), C23(H23), C32(H32), C44(H44), C27(H27), C46(H46), C48(H48),
  C28(H28), C36(H36), C45(H45), C35(H35), C47(H47)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se1 Se 0.55379(3) 0.66347(5) 0.66472(5) 0.0323(2) Uani 1 1 d . . . . .
Se3 Se 0.42057(3) -0.18956(5) 0.33806(5) 0.0329(2) Uani 1 1 d . . . . .
Se2 Se 0.36699(3) 0.18145(5) 0.80551(5) 0.0396(2) Uani 1 1 d . . . . .
Se4 Se 0.60508(4) 0.28611(5) 0.18528(6) 0.0444(2) Uani 1 1 d . . . . .
P3 P 0.36367(7) -0.13448(11) 0.41318(10) 0.0179(4) Uani 1 1 d . . . . .
P1 P 0.61434(7) 0.61796(11) 0.59018(11) 0.0208(4) Uani 1 1 d . . . . .
P4 P 0.61285(8) 0.17576(11) 0.25054(11) 0.0212(4) Uani 1 1 d . . . . .
P2 P 0.36311(7) 0.29487(12) 0.74478(11) 0.0227(4) Uani 1 1 d . . . . .
F7 F 0.35817(14) 0.0703(2) 0.5120(2) 0.0247(9) Uani 1 1 d . . . . .
F6 F 0.61655(15) 0.1169(3) 0.5380(2) 0.0296(10) Uani 1 1 d . . . . .
F8 F 0.42734(15) 0.0760(2) 0.5979(2) 0.0227(9) Uani 1 1 d . . . . .
F5 F 0.65783(16) 0.0575(3) 0.4330(3) 0.0341(11) Uani 1 1 d . . . . .
F3 F 0.62054(15) 0.4161(3) 0.4878(3) 0.0322(10) Uani 1 1 d . . . . .
F4 F 0.55075(17) 0.4068(2) 0.4038(2) 0.0308(10) Uani 1 1 d . . . . .
F1 F 0.32139(16) 0.4209(3) 0.5691(3) 0.0394(11) Uani 1 1 d . . . . .
F2 F 0.36141(17) 0.3617(3) 0.4634(3) 0.0352(11) Uani 1 1 d . . . . .
N6 N 0.4286(2) -0.0301(3) 0.4984(3) 0.0176(12) Uani 1 1 d . . . . .
N2 N 0.5351(2) 0.3656(3) 0.5359(3) 0.0169(12) Uani 1 1 d . . . . .
N7 N 0.4447(2) 0.1182(3) 0.4661(3) 0.0158(12) Uani 1 1 d . . . . .
N5 N 0.5705(2) 0.0077(3) 0.4708(3) 0.0179(12) Uani 1 1 d . . . . .
N4 N 0.3962(2) 0.3330(3) 0.5920(3) 0.0197(13) Uani 1 1 d . . . . .
N1 N 0.4076(2) 0.4721(3) 0.5284(3) 0.0212(13) Uani 1 1 d . . . . .
C58 C 0.4493(3) 0.2405(4) 0.3904(4) 0.0235(16) Uani 1 1 d . . . . .
H58 H 0.431684 0.286587 0.367081 0.028 Uiso 1 1 calc R U . . .
N8 N 0.5834(2) 0.1454(4) 0.4078(3) 0.0209(13) Uani 1 1 d . . . . .
N3 N 0.5495(2) 0.5145(3) 0.5020(3) 0.0220(13) Uani 1 1 d . . . . .
C59 C 0.4215(3) 0.1863(4) 0.4368(4) 0.0186(15) Uani 1 1 d . . . . .
H59 H 0.385033 0.197305 0.448398 0.022 Uiso 1 1 calc R U . . .
C57 C 0.5034(3) 0.2275(4) 0.3776(4) 0.0228(16) Uani 1 1 d . . . . .
H57 H 0.522961 0.264347 0.344827 0.027 Uiso 1 1 calc R U . . .
C63 C 0.5202(3) -0.0322(5) 0.2611(4) 0.0284(17) Uani 1 1 d . . . . .
H63 H 0.521881 -0.086007 0.283949 0.034 Uiso 1 1 calc R U . . .
C39 C 0.5043(3) -0.1270(4) 0.4918(4) 0.0237(16) Uani 1 1 d . . . . .
H39 H 0.481783 -0.174132 0.498333 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5309(3) 0.2421(4) 0.6099(4) 0.0243(16) Uani 1 1 d . . . . .
H9 H 0.548708 0.195926 0.632783 0.029 Uiso 1 1 calc R U . . .
C7 C 0.4498(3) 0.3208(4) 0.5872(4) 0.0182(15) Uani 1 1 d . . . . .
C55 C 0.4976(2) 0.1024(4) 0.4538(4) 0.0145(14) Uani 1 1 d . . . . .
C21 C 0.7364(3) 0.8195(5) 0.5246(5) 0.036(2) Uani 1 1 d . . . . .
H21 H 0.761500 0.861640 0.511604 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5594(3) 0.2986(4) 0.5647(4) 0.0222(16) Uani 1 1 d . . . . .
H10 H 0.596256 0.289416 0.554392 0.027 Uiso 1 1 calc R U . . .
C64 C 0.4757(3) -0.0089(5) 0.2162(5) 0.035(2) Uani 1 1 d . . . . .
H64 H 0.446858 -0.046643 0.209244 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4820(3) -0.0475(4) 0.4892(4) 0.0161(14) Uani 1 1 d . . . . .
C56 C 0.5292(3) 0.1601(4) 0.4131(4) 0.0172(14) Uani 1 1 d . . . . .
C69 C 0.7698(3) 0.1340(5) 0.2091(4) 0.0291(18) Uani 1 1 d . . . . .
H69 H 0.802288 0.162878 0.218794 0.035 Uiso 1 1 calc R U . . .
C50 C 0.2774(3) -0.0267(4) 0.3848(4) 0.0257(17) Uani 1 1 d . . . . .
H50 H 0.255679 -0.064627 0.413132 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2560(3) 0.0453(4) 0.3552(4) 0.0294(18) Uani 1 1 d . . . . .
H51 H 0.218971 0.056029 0.362135 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5587(3) -0.1374(5) 0.4848(4) 0.0292(18) Uani 1 1 d . . . . .
H40 H 0.573855 -0.191549 0.486377 0.035 Uiso 1 1 calc R U . . .
C41 C 0.5909(3) -0.0689(5) 0.4755(4) 0.0256(17) Uani 1 1 d . . . . .
H41 H 0.628490 -0.076213 0.472278 0.031 Uiso 1 1 calc R U . . .
C52 C 0.2867(3) 0.1020(5) 0.3161(5) 0.0317(18) Uani 1 1 d . . . . .
H52 H 0.271155 0.152043 0.297238 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6209(3) 0.4691(4) 0.6693(4) 0.0260(16) Uani 1 1 d . . . . .
H13 H 0.583366 0.475670 0.675586 0.031 Uiso 1 1 calc R U . . .
C61 C 0.5592(3) 0.1018(4) 0.2369(4) 0.0214(15) Uani 1 1 d . . . . .
C53 C 0.3406(3) 0.0863(4) 0.3040(5) 0.0290(17) Uani 1 1 d . . . . .
H53 H 0.361990 0.125361 0.276526 0.035 Uiso 1 1 calc R U . . .
C71 C 0.7241(3) 0.0162(5) 0.1577(5) 0.0315(18) Uani 1 1 d . . . . .
H71 H 0.724845 -0.035584 0.130958 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3629(3) 0.0138(4) 0.3319(4) 0.0215(15) Uani 1 1 d . . . . .
H54 H 0.399755 0.002686 0.323267 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7000(3) 0.3891(5) 0.6913(5) 0.0335(19) Uani 1 1 d . . . . .
H15 H 0.717251 0.341514 0.712438 0.040 Uiso 1 1 calc R U . . .
C33 C 0.5065(3) 0.3928(5) 0.8104(5) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.538351 0.374238 0.835209 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6636(3) 0.6966(4) 0.5627(4) 0.0231(16) Uani 1 1 d . . . . .
C22 C 0.6996(3) 0.8330(5) 0.5827(5) 0.037(2) Uani 1 1 d . . . . .
H22 H 0.699321 0.884385 0.610187 0.044 Uiso 1 1 calc R U . . .
C68 C 0.7220(3) 0.1660(5) 0.2353(4) 0.0289(18) Uani 1 1 d . . . . .
H68 H 0.721371 0.218358 0.261020 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4819(3) 0.3800(4) 0.5479(4) 0.0174(15) Uani 1 1 d . . . . .
C17 C 0.7050(3) 0.5185(5) 0.6223(4) 0.0266(17) Uani 1 1 d . . . . .
H17 H 0.725957 0.559357 0.596343 0.032 Uiso 1 1 calc R U . . .
C66 C 0.5145(3) 0.1237(5) 0.1926(4) 0.0283(17) Uani 1 1 d . . . . .
H66 H 0.512195 0.177154 0.169248 0.034 Uiso 1 1 calc R U . . .
C62 C 0.5614(3) 0.0235(4) 0.2717(4) 0.0231(16) Uani 1 1 d . . . . .
H62 H 0.591360 0.008486 0.302863 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7291(3) 0.4487(5) 0.6522(5) 0.0318(18) Uani 1 1 d . . . . .
H16 H 0.766489 0.441445 0.645797 0.038 Uiso 1 1 calc R U . . .
C70 C 0.7703(3) 0.0590(5) 0.1684(5) 0.0330(18) Uani 1 1 d . . . . .
H70 H 0.802954 0.037864 0.148078 0.040 Uiso 1 1 calc R U . . .
C72 C 0.6754(3) 0.0474(4) 0.1856(4) 0.0227(15) Uani 1 1 d . . . . .
H72 H 0.643222 0.017160 0.177785 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6457(3) 0.3994(5) 0.6994(5) 0.0350(19) Uani 1 1 d . . . . .
H14 H 0.625132 0.358401 0.725860 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4173(3) 0.6154(5) 0.5074(5) 0.0314(18) Uani 1 1 d . . . . .
H4 H 0.401226 0.668436 0.500777 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7371(3) 0.7436(5) 0.4843(5) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.762621 0.734368 0.443994 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5167(3) 0.0204(4) 0.4750(4) 0.0172(14) Uani 1 1 d . . . . .
C5 C 0.3856(3) 0.5476(4) 0.5194(4) 0.0256(17) Uani 1 1 d . . . . .
H5 H 0.347854 0.553838 0.521302 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6498(3) 0.5296(4) 0.6299(4) 0.0192(15) Uani 1 1 d . . . . .
C1 C 0.4615(3) 0.4617(4) 0.5262(4) 0.0176(14) Uani 1 1 d . . . . .
C8 C 0.4767(3) 0.2531(5) 0.6214(4) 0.0248(16) Uani 1 1 d . . . . .
H8 H 0.457428 0.214577 0.652776 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2536(3) 0.3157(5) 0.7432(5) 0.0319(19) Uani 1 1 d . . . . .
H30 H 0.253765 0.270122 0.707883 0.038 Uiso 1 1 calc R U . . .
C42 C 0.3901(3) -0.0973(4) 0.5079(4) 0.0189(15) Uani 1 1 d . . . . .
H42A H 0.360076 -0.077695 0.540755 0.023 Uiso 1 1 calc R U . . .
H42B H 0.407553 -0.144148 0.535453 0.023 Uiso 1 1 calc R U . . .
C19 C 0.7005(3) 0.6820(5) 0.5033(4) 0.0288(17) Uani 1 1 d . . . . .
H19 H 0.700643 0.630548 0.476059 0.035 Uiso 1 1 calc R U . . .
C2 C 0.4956(3) 0.5291(4) 0.5104(4) 0.0215(15) Uani 1 1 d . . . . .
C67 C 0.6748(3) 0.1222(4) 0.2243(4) 0.0197(15) Uani 1 1 d . . . . .
C25 C 0.3021(3) 0.3500(5) 0.7681(4) 0.0273(18) Uani 1 1 d . . . . .
C3 C 0.4716(3) 0.6088(4) 0.5048(4) 0.0254(17) Uani 1 1 d . . . . .
H3 H 0.493212 0.657005 0.499194 0.030 Uiso 1 1 calc R U . . .
C49 C 0.3316(3) -0.0434(4) 0.3728(4) 0.0184(15) Uani 1 1 d . . . . .
C65 C 0.4737(3) 0.0670(5) 0.1829(4) 0.0315(18) Uani 1 1 d . . . . .
H65 H 0.443552 0.081813 0.152122 0.038 Uiso 1 1 calc R U . . .
C60 C 0.6164(3) 0.1989(5) 0.3582(4) 0.0252(16) Uani 1 1 d . . . . .
H60A H 0.654109 0.193754 0.375254 0.030 Uiso 1 1 calc R U . . .
H60B H 0.605441 0.257338 0.366598 0.030 Uiso 1 1 calc R U . . .
C26 C 0.3010(4) 0.4174(5) 0.8186(5) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.333542 0.442083 0.835524 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5025(3) 0.4724(6) 0.7836(5) 0.040(2) Uani 1 1 d . . . . .
H34 H 0.531569 0.509423 0.791955 0.047 Uiso 1 1 calc R U . . .
C43 C 0.3115(3) -0.2071(4) 0.4395(4) 0.0224(16) Uani 1 1 d . . . . .
C29 C 0.2051(4) 0.3474(6) 0.7694(5) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.172432 0.323126 0.752494 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3642(3) 0.2762(5) 0.6371(4) 0.0248(16) Uani 1 1 d . . . . .
H24A H 0.377463 0.219072 0.627611 0.030 Uiso 1 1 calc R U . . .
H24B H 0.326969 0.278755 0.617365 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6629(3) 0.7723(4) 0.6013(5) 0.0291(17) Uani 1 1 d . . . . .
H23 H 0.636967 0.782307 0.640801 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4630(3) 0.3384(5) 0.8007(5) 0.0336(18) Uani 1 1 d . . . . .
H32 H 0.464858 0.283191 0.820347 0.040 Uiso 1 1 calc R U . . .
C44 C 0.2989(4) -0.2699(5) 0.3885(5) 0.038(2) Uani 1 1 d . . . . .
H44 H 0.318632 -0.275711 0.341261 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2518(5) 0.4491(6) 0.8447(6) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.251225 0.495027 0.879612 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5878(3) 0.5823(4) 0.4946(4) 0.0226(16) Uani 1 1 d . . . . .
H11A H 0.570327 0.629732 0.467892 0.027 Uiso 1 1 calc R U . . .
H11B H 0.617977 0.563783 0.461337 0.027 Uiso 1 1 calc R U . . .
C46 C 0.2301(4) -0.3182(6) 0.4730(7) 0.054(3) Uani 1 1 d . . . . .
H46 H 0.202958 -0.357261 0.485585 0.065 Uiso 1 1 calc R U . . .
C48 C 0.2815(4) -0.1996(6) 0.5074(5) 0.047(2) Uani 1 1 d . . . . .
H48 H 0.288595 -0.155793 0.543290 0.057 Uiso 1 1 calc R U . . .
C28 C 0.2046(4) 0.4144(6) 0.8201(6) 0.052(3) Uani 1 1 d . . . . .
H28 H 0.171496 0.436391 0.837995 0.063 Uiso 1 1 calc R U . . .
C36 C 0.4153(3) 0.4474(5) 0.7344(5) 0.0322(18) Uani 1 1 d . . . . .
H36 H 0.384292 0.466373 0.707810 0.039 Uiso 1 1 calc R U . . .
B3 B 0.6095(3) 0.0848(5) 0.4633(5) 0.0234(18) Uani 1 1 d . . . . .
C45 C 0.2577(4) -0.3251(5) 0.4051(6) 0.056(3) Uani 1 1 d . . . . .
H45 H 0.248911 -0.367653 0.368737 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4579(3) 0.5008(5) 0.7451(5) 0.040(2) Uani 1 1 d . . . . .
H35 H 0.456398 0.556248 0.726029 0.048 Uiso 1 1 calc R U . . .
C31 C 0.4174(3) 0.3655(5) 0.7625(4) 0.0282(18) Uani 1 1 d . . . . .
C47 C 0.2416(4) -0.2558(6) 0.5225(6) 0.057(3) Uani 1 1 d . . . . .
H47 H 0.221381 -0.250347 0.569292 0.069 Uiso 1 1 calc R U . . .
B4 B 0.4127(3) 0.0569(5) 0.5224(5) 0.0190(17) Uani 1 1 d . . . . .
B1 B 0.3696(3) 0.3953(5) 0.5379(5) 0.0256(19) Uani 1 1 d . . . . .
B2 B 0.5662(3) 0.4272(5) 0.4799(5) 0.0260(19) 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
Se1 P1 2.1097(19) . ?
Se3 P3 2.1110(18) . ?
Se2 P2 2.101(2) . ?
Se4 P4 2.105(2) . ?
P3 C42 1.847(7) . ?
P3 C49 1.807(7) . ?
P3 C43 1.809(7) . ?
P1 C18 1.828(7) . ?
P1 C12 1.808(7) . ?
P1 C11 1.854(7) . ?
P4 C61 1.809(7) . ?
P4 C67 1.828(7) . ?
P4 C60 1.878(7) . ?
P2 C25 1.810(7) . ?
P2 C24 1.864(7) . ?
P2 C31 1.795(8) . ?
F7 B4 1.393(8) . ?
F6 B3 1.388(9) . ?
F8 B4 1.375(9) . ?
F5 B3 1.385(9) . ?
F3 B2 1.377(9) . ?
F4 B2 1.395(10) . ?
F1 B1 1.381(9) . ?
F2 B1 1.398(9) . ?
N6 C38 1.375(8) . ?
N6 C42 1.456(8) . ?
N6 B4 1.511(9) . ?
N2 C10 1.332(9) . ?
N2 C6 1.368(8) . ?
N2 B2 1.582(10) . ?
N7 C59 1.338(8) . ?
N7 C55 1.362(8) . ?
N7 B4 1.594(9) . ?
N5 C41 1.337(9) . ?
N5 C37 1.364(8) . ?
N5 B3 1.583(10) . ?
N4 C7 1.357(9) . ?
N4 C24 1.439(9) . ?
N4 B1 1.517(10) . ?
N1 C5 1.342(9) . ?
N1 C1 1.359(8) . ?
N1 B1 1.566(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.368(10) . ?
C58 C57 1.387(10) . ?
N8 C56 1.380(8) . ?
N8 C60 1.464(9) . ?
N8 B3 1.508(10) . ?
N3 C2 1.375(9) . ?
N3 C11 1.459(8) . ?
N3 B2 1.513(10) . ?
C59 H59 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.401(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.403(11) . ?
C63 C62 1.378(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.396(9) . ?
C39 C40 1.377(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C9 C8 1.382(9) . ?
C7 C6 1.415(9) . ?
C7 C8 1.407(10) . ?
C55 C56 1.403(9) . ?
C55 C37 1.450(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.373(12) . ?
C21 C20 1.401(12) . ?
C10 H10 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.348(12) . ?
C38 C37 1.415(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.376(10) . ?
C69 C70 1.392(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.373(10) . ?
C50 C49 1.397(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.366(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(11) . ?
C41 H41 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.386(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C13 C12 1.387(10) . ?
C61 C66 1.395(10) . ?
C61 C62 1.394(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(10) . ?
C71 H71 0.9500 . ?
C71 C70 1.358(10) . ?
C71 C72 1.402(9) . ?
C54 H54 0.9500 . ?
C54 C49 1.395(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.376(11) . ?
C15 C14 1.377(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(12) . ?
C33 C32 1.407(11) . ?
C18 C19 1.391(10) . ?
C18 C23 1.384(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(10) . ?
C68 H68 0.9500 . ?
C68 C67 1.390(10) . ?
C6 C1 1.458(9) . ?
C17 H17 0.9500 . ?
C17 C16 1.371(10) . ?
C17 C12 1.399(10) . ?
C66 H66 0.9500 . ?
C66 C65 1.377(10) . ?
C62 H62 0.9500 . ?
C16 H16 0.9500 . ?
C70 H70 0.9500 . ?
C72 H72 0.9500 . ?
C72 C67 1.373(9) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.365(11) . ?
C4 C3 1.364(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.387(10) . ?
C5 H5 0.9500 . ?
C1 C2 1.406(10) . ?
C8 H8 0.9500 . ?
C30 H30 0.9500 . ?
C30 C25 1.399(11) . ?
C30 C29 1.389(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C19 H19 0.9500 . ?
C2 C3 1.418(9) . ?
C25 C26 1.385(11) . ?
C3 H3 0.9500 . ?
C65 H65 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C26 H26 0.9500 . ?
C26 C27 1.405(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.375(12) . ?
C43 C44 1.370(10) . ?
C43 C48 1.386(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.383(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.384(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(14) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.354(14) . ?
C46 C47 1.344(14) . ?
C48 H48 0.9500 . ?
C48 C47 1.372(11) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.380(11) . ?
C36 C31 1.404(11) . ?
C45 H45 0.9500 . ?
C35 H35 0.9500 . ?
C47 H47 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
C42 P3 Se3 115.2(2) . . ?
C49 P3 Se3 114.1(2) . . ?
C49 P3 C42 103.3(3) . . ?
C49 P3 C43 107.4(3) . . ?
C43 P3 Se3 111.5(2) . . ?
C43 P3 C42 104.5(3) . . ?
C18 P1 Se1 113.5(2) . . ?
C18 P1 C11 103.2(3) . . ?
C12 P1 Se1 113.5(2) . . ?
C12 P1 C18 108.0(3) . . ?
C12 P1 C11 105.3(3) . . ?
C11 P1 Se1 112.5(2) . . ?
C61 P4 Se4 114.7(2) . . ?
C61 P4 C67 106.7(3) . . ?
C61 P4 C60 107.0(3) . . ?
C67 P4 Se4 110.3(2) . . ?
C67 P4 C60 107.0(3) . . ?
C60 P4 Se4 110.8(2) . . ?
C25 P2 Se2 110.8(2) . . ?
C25 P2 C24 107.9(3) . . ?
C24 P2 Se2 110.3(2) . . ?
C31 P2 Se2 115.5(3) . . ?
C31 P2 C25 106.9(4) . . ?
C31 P2 C24 104.9(3) . . ?
C38 N6 C42 120.2(5) . . ?
C38 N6 B4 118.4(5) . . ?
C42 N6 B4 119.0(5) . . ?
C10 N2 C6 121.7(6) . . ?
C10 N2 B2 120.4(6) . . ?
C6 N2 B2 117.7(6) . . ?
C59 N7 C55 121.1(6) . . ?
C59 N7 B4 120.9(5) . . ?
C55 N7 B4 117.7(5) . . ?
C41 N5 C37 120.7(6) . . ?
C41 N5 B3 119.5(6) . . ?
C37 N5 B3 119.8(5) . . ?
C7 N4 C24 119.4(6) . . ?
C7 N4 B1 119.5(6) . . ?
C24 N4 B1 120.0(6) . . ?
C5 N1 C1 120.9(6) . . ?
C5 N1 B1 118.5(6) . . ?
C1 N1 B1 120.5(6) . . ?
C59 C58 H58 120.3 . . ?
C59 C58 C57 119.5(6) . . ?
C57 C58 H58 120.3 . . ?
C56 N8 C60 119.5(6) . . ?
C56 N8 B3 119.7(6) . . ?
C60 N8 B3 120.0(6) . . ?
C2 N3 C11 121.7(5) . . ?
C2 N3 B2 117.2(6) . . ?
C11 N3 B2 119.3(5) . . ?
N7 C59 C58 121.2(6) . . ?
N7 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C58 C57 H57 120.1 . . ?
C58 C57 C56 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
C62 C63 C64 119.5(7) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(6) . . ?
N4 C7 C6 119.4(6) . . ?
N4 C7 C8 124.0(6) . . ?
C8 C7 C6 116.5(6) . . ?
N7 C55 C56 120.0(6) . . ?
N7 C55 C37 116.8(6) . . ?
C56 C55 C37 122.7(6) . . ?
C22 C21 H21 119.9 . . ?
C22 C21 C20 120.1(7) . . ?
C20 C21 H21 119.9 . . ?
N2 C10 C9 120.1(6) . . ?
N2 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(7) . . ?
C65 C64 H64 119.9 . . ?
N6 C38 C39 124.8(6) . . ?
N6 C38 C37 117.2(6) . . ?
C39 C38 C37 117.9(6) . . ?
N8 C56 C57 123.8(6) . . ?
N8 C56 C55 118.2(6) . . ?
C57 C56 C55 117.9(6) . . ?
C68 C69 H69 120.2 . . ?
C68 C69 C70 119.6(7) . . ?
C70 C69 H69 120.2 . . ?
C51 C50 H50 120.4 . . ?
C51 C50 C49 119.2(7) . . ?
C49 C50 H50 120.4 . . ?
C50 C51 H51 119.2 . . ?
C52 C51 C50 121.6(7) . . ?
C52 C51 H51 119.2 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(7) . . ?
C41 C40 H40 120.3 . . ?
N5 C41 C40 121.6(7) . . ?
N5 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(7) . . ?
C53 C52 H52 120.1 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.1(7) . . ?
C12 C13 H13 119.5 . . ?
C66 C61 P4 119.9(6) . . ?
C62 C61 P4 120.6(5) . . ?
C62 C61 C66 119.4(7) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(7) . . ?
C72 C71 H71 119.6 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C49 120.2(6) . . ?
C49 C54 H54 119.9 . . ?
C16 C15 H15 120.4 . . ?
C16 C15 C14 119.1(7) . . ?
C14 C15 H15 120.4 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.2(8) . . ?
C32 C33 H33 120.4 . . ?
C19 C18 P1 121.2(5) . . ?
C23 C18 P1 118.5(6) . . ?
C23 C18 C19 120.3(7) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(8) . . ?
C23 C22 H22 120.0 . . ?
C69 C68 H68 119.8 . . ?
C69 C68 C67 120.4(7) . . ?
C67 C68 H68 119.8 . . ?
N2 C6 C7 120.6(6) . . ?
N2 C6 C1 117.1(6) . . ?
C7 C6 C1 122.0(6) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C12 120.2(7) . . ?
C12 C17 H17 119.9 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.4(7) . . ?
C65 C66 H66 120.3 . . ?
C63 C62 C61 120.1(7) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 119.3 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0(7) . . ?
C71 C70 H70 120.0 . . ?
C71 C72 H72 120.4 . . ?
C67 C72 C71 119.2(6) . . ?
C67 C72 H72 120.4 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(7) . . ?
C15 C14 H14 119.9 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(7) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 H20 120.0 . . ?
N5 C37 C55 116.6(6) . . ?
N5 C37 C38 119.9(6) . . ?
C38 C37 C55 122.9(6) . . ?
N1 C5 C4 120.2(7) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C13 C12 P1 118.5(5) . . ?
C13 C12 C17 118.1(6) . . ?
C17 C12 P1 123.4(5) . . ?
N1 C1 C6 116.8(6) . . ?
N1 C1 C2 120.9(6) . . ?
C2 C1 C6 122.1(6) . . ?
C9 C8 C7 120.6(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C25 121.0(8) . . ?
P3 C42 H42A 109.1 . . ?
P3 C42 H42B 109.1 . . ?
N6 C42 P3 112.4(4) . . ?
N6 C42 H42A 109.1 . . ?
N6 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(7) . . ?
C20 C19 H19 120.4 . . ?
N3 C2 C1 118.9(6) . . ?
N3 C2 C3 124.2(6) . . ?
C1 C2 C3 116.9(6) . . ?
C68 C67 P4 116.7(5) . . ?
C72 C67 P4 122.8(5) . . ?
C72 C67 C68 120.0(6) . . ?
C30 C25 P2 118.2(6) . . ?
C26 C25 P2 122.4(6) . . ?
C26 C25 C30 118.8(7) . . ?
C4 C3 C2 119.4(7) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C50 C49 P3 122.1(5) . . ?
C54 C49 P3 118.4(5) . . ?
C54 C49 C50 119.4(6) . . ?
C64 C65 C66 121.5(7) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
P4 C60 H60A 108.5 . . ?
P4 C60 H60B 108.5 . . ?
N8 C60 P4 115.1(5) . . ?
N8 C60 H60A 108.5 . . ?
N8 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(9) . . ?
C27 C26 H26 120.1 . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.2(8) . . ?
C35 C34 H34 118.9 . . ?
C44 C43 P3 118.9(6) . . ?
C44 C43 C48 118.2(7) . . ?
C48 C43 P3 122.8(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.7(9) . . ?
C28 C29 H29 120.1 . . ?
P2 C24 H24A 108.4 . . ?
P2 C24 H24B 108.4 . . ?
N4 C24 P2 115.6(5) . . ?
N4 C24 H24A 108.4 . . ?
N4 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(8) . . ?
C22 C23 H23 119.8 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(8) . . ?
C31 C32 H32 120.1 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(8) . . ?
C45 C44 H44 119.6 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.7(9) . . ?
C28 C27 H27 119.7 . . ?
P1 C11 H11A 109.0 . . ?
P1 C11 H11B 109.0 . . ?
N3 C11 P1 113.0(5) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C47 C46 C45 119.4(8) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 C43 119.5(8) . . ?
C47 C48 H48 120.2 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(8) . . ?
C27 C28 H28 120.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C31 120.8(8) . . ?
C31 C36 H36 119.6 . . ?
F6 B3 N5 107.2(6) . . ?
F6 B3 N8 113.0(6) . . ?
F5 B3 F6 110.5(6) . . ?
F5 B3 N5 108.7(6) . . ?
F5 B3 N8 110.4(6) . . ?
N8 B3 N5 106.8(5) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(9) . . ?
C46 C45 H45 120.0 . . ?
C34 C35 C36 118.9(8) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C32 C31 P2 120.2(6) . . ?
C32 C31 C36 119.1(7) . . ?
C36 C31 P2 120.6(6) . . ?
C46 C47 C48 122.0(9) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
F7 B4 N6 111.4(6) . . ?
F7 B4 N7 108.6(5) . . ?
F8 B4 F7 110.3(6) . . ?
F8 B4 N6 113.0(6) . . ?
F8 B4 N7 107.1(5) . . ?
N6 B4 N7 106.1(5) . . ?
F1 B1 F2 109.8(6) . . ?
F1 B1 N4 110.2(6) . . ?
F1 B1 N1 109.5(6) . . ?
F2 B1 N4 111.3(6) . . ?
F2 B1 N1 107.4(6) . . ?
N4 B1 N1 108.5(6) . . ?
F3 B2 F4 109.6(6) . . ?
F3 B2 N2 110.2(6) . . ?
F3 B2 N3 111.7(6) . . ?
F4 B2 N2 106.2(6) . . ?
F4 B2 N3 111.9(6) . . ?
N3 B2 N2 107.1(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
Se1 P1 C18 C19 -168.3(5) . . . . ?
Se1 P1 C18 C23 10.4(7) . . . . ?
Se1 P1 C12 C13 40.4(6) . . . . ?
Se1 P1 C12 C17 -140.4(5) . . . . ?
Se1 P1 C11 N3 -60.9(5) . . . . ?
Se3 P3 C42 N6 64.3(5) . . . . ?
Se3 P3 C49 C50 141.8(5) . . . . ?
Se3 P3 C49 C54 -41.6(6) . . . . ?
Se3 P3 C43 C44 -28.2(7) . . . . ?
Se3 P3 C43 C48 155.5(6) . . . . ?
Se2 P2 C25 C30 -67.1(6) . . . . ?
Se2 P2 C25 C26 103.4(6) . . . . ?
Se2 P2 C24 N4 -139.2(5) . . . . ?
Se2 P2 C31 C32 12.6(7) . . . . ?
Se2 P2 C31 C36 -170.7(5) . . . . ?
Se4 P4 C61 C66 -6.6(6) . . . . ?
Se4 P4 C61 C62 174.9(5) . . . . ?
Se4 P4 C67 C68 58.9(6) . . . . ?
Se4 P4 C67 C72 -112.1(5) . . . . ?
Se4 P4 C60 N8 135.1(5) . . . . ?
P3 C43 C44 C45 -177.5(7) . . . . ?
P3 C43 C48 C47 178.2(8) . . . . ?
P1 C18 C19 C20 179.8(6) . . . . ?
P1 C18 C23 C22 179.6(6) . . . . ?
P4 C61 C66 C65 -179.6(5) . . . . ?
P4 C61 C62 C63 179.8(5) . . . . ?
P2 C25 C26 C27 -169.5(6) . . . . ?
N6 C38 C37 N5 175.5(6) . . . . ?
N6 C38 C37 C55 -13.3(9) . . . . ?
N2 C6 C1 N1 171.4(6) . . . . ?
N2 C6 C1 C2 -14.2(9) . . . . ?
N7 C55 C56 N8 174.4(5) . . . . ?
N7 C55 C56 C57 -8.1(9) . . . . ?
N7 C55 C37 N5 -173.0(6) . . . . ?
N7 C55 C37 C38 15.5(9) . . . . ?
N4 C7 C6 N2 -173.9(6) . . . . ?
N4 C7 C6 C1 12.6(10) . . . . ?
N4 C7 C8 C9 176.0(6) . . . . ?
N1 C1 C2 N3 -174.3(6) . . . . ?
N1 C1 C2 C3 6.0(10) . . . . ?
C58 C57 C56 N8 -175.7(6) . . . . ?
C58 C57 C56 C55 7.0(10) . . . . ?
N3 C2 C3 C4 174.3(7) . . . . ?
C59 N7 C55 C56 3.2(9) . . . . ?
C59 N7 C55 C37 -168.8(6) . . . . ?
C59 N7 B4 F7 19.9(8) . . . . ?
C59 N7 B4 F8 -99.3(7) . . . . ?
C59 N7 B4 N6 139.7(6) . . . . ?
C59 C58 C57 C56 -0.9(10) . . . . ?
C57 C58 C59 N7 -4.3(10) . . . . ?
C63 C64 C65 C66 -0.8(12) . . . . ?
C39 C38 C37 N5 -5.4(9) . . . . ?
C39 C38 C37 C55 165.8(6) . . . . ?
C39 C40 C41 N5 -1.9(11) . . . . ?
C7 N4 C24 P2 81.6(7) . . . . ?
C7 N4 B1 F1 -158.3(6) . . . . ?
C7 N4 B1 F2 79.6(8) . . . . ?
C7 N4 B1 N1 -38.3(8) . . . . ?
C7 C6 C1 N1 -14.9(9) . . . . ?
C7 C6 C1 C2 159.5(6) . . . . ?
C55 N7 C59 C58 3.2(10) . . . . ?
C55 N7 B4 F7 -165.2(5) . . . . ?
C55 N7 B4 F8 75.6(7) . . . . ?
C55 N7 B4 N6 -45.4(7) . . . . ?
C21 C22 C23 C18 1.3(12) . . . . ?
C21 C20 C19 C18 -0.3(12) . . . . ?
C10 N2 C6 C7 -4.5(9) . . . . ?
C10 N2 C6 C1 169.3(6) . . . . ?
C10 N2 B2 F3 -18.8(9) . . . . ?
C10 N2 B2 F4 99.7(7) . . . . ?
C10 N2 B2 N3 -140.6(6) . . . . ?
C10 C9 C8 C7 0.6(10) . . . . ?
C64 C63 C62 C61 -1.2(10) . . . . ?
C38 N6 C42 P3 -89.4(6) . . . . ?
C38 N6 B4 F7 166.3(6) . . . . ?
C38 N6 B4 F8 -68.9(8) . . . . ?
C38 N6 B4 N7 48.3(8) . . . . ?
C38 C39 C40 C41 0.1(11) . . . . ?
C56 N8 C60 P4 -78.5(7) . . . . ?
C56 N8 B3 F6 -76.0(8) . . . . ?
C56 N8 B3 F5 159.6(6) . . . . ?
C56 N8 B3 N5 41.7(8) . . . . ?
C56 C55 C37 N5 15.2(9) . . . . ?
C56 C55 C37 C38 -156.3(6) . . . . ?
C69 C68 C67 P4 -172.8(6) . . . . ?
C69 C68 C67 C72 -1.5(11) . . . . ?
C50 C51 C52 C53 1.5(12) . . . . ?
C51 C50 C49 P3 177.4(5) . . . . ?
C51 C50 C49 C54 0.8(10) . . . . ?
C51 C52 C53 C54 -0.4(11) . . . . ?
C40 C39 C38 N6 -177.6(6) . . . . ?
C40 C39 C38 C37 3.4(10) . . . . ?
C41 N5 C37 C55 -167.9(6) . . . . ?
C41 N5 C37 C38 3.8(9) . . . . ?
C41 N5 B3 F6 -96.6(7) . . . . ?
C41 N5 B3 F5 22.9(9) . . . . ?
C41 N5 B3 N8 142.0(6) . . . . ?
C52 C53 C54 C49 -0.5(11) . . . . ?
C61 P4 C67 C68 -176.0(5) . . . . ?
C61 P4 C67 C72 13.0(7) . . . . ?
C61 P4 C60 N8 9.4(6) . . . . ?
C61 C66 C65 C64 0.9(11) . . . . ?
C53 C54 C49 P3 -176.4(5) . . . . ?
C53 C54 C49 C50 0.3(10) . . . . ?
C71 C72 C67 P4 170.9(5) . . . . ?
C71 C72 C67 C68 0.1(10) . . . . ?
C33 C34 C35 C36 1.3(13) . . . . ?
C33 C32 C31 P2 176.3(6) . . . . ?
C33 C32 C31 C36 -0.4(11) . . . . ?
C18 P1 C12 C13 167.2(6) . . . . ?
C18 P1 C12 C17 -13.6(7) . . . . ?
C18 P1 C11 N3 176.4(5) . . . . ?
C22 C21 C20 C19 -0.1(12) . . . . ?
C68 C69 C70 C71 -2.9(12) . . . . ?
C6 N2 C10 C9 -1.5(10) . . . . ?
C6 N2 B2 F3 166.4(6) . . . . ?
C6 N2 B2 F4 -75.1(7) . . . . ?
C6 N2 B2 N3 44.7(8) . . . . ?
C6 C7 C8 C9 -6.2(10) . . . . ?
C6 C1 C2 N3 11.5(10) . . . . ?
C6 C1 C2 C3 -168.2(6) . . . . ?
C66 C61 C62 C63 1.3(10) . . . . ?
C62 C63 C64 C65 0.9(11) . . . . ?
C62 C61 C66 C65 -1.1(10) . . . . ?
C16 C15 C14 C13 -0.6(12) . . . . ?
C16 C17 C12 P1 -178.3(6) . . . . ?
C16 C17 C12 C13 1.0(11) . . . . ?
C70 C69 C68 C67 2.9(11) . . . . ?
C70 C71 C72 C67 -0.2(11) . . . . ?
C72 C71 C70 C69 1.5(12) . . . . ?
C14 C13 C12 P1 178.6(6) . . . . ?
C14 C13 C12 C17 -0.6(11) . . . . ?
C14 C15 C16 C17 1.0(12) . . . . ?
C20 C21 C22 C23 -0.4(12) . . . . ?
C37 N5 C41 C40 -0.1(10) . . . . ?
C37 N5 B3 F6 81.2(7) . . . . ?
C37 N5 B3 F5 -159.3(6) . . . . ?
C37 N5 B3 N8 -40.2(8) . . . . ?
C37 C55 C56 N8 -14.1(9) . . . . ?
C37 C55 C56 C57 163.4(6) . . . . ?
C5 N1 C1 C6 171.2(6) . . . . ?
C5 N1 C1 C2 -3.3(10) . . . . ?
C5 N1 B1 F1 -26.2(9) . . . . ?
C5 N1 B1 F2 93.0(7) . . . . ?
C5 N1 B1 N4 -146.6(6) . . . . ?
C5 C4 C3 C2 3.4(11) . . . . ?
C12 P1 C18 C19 65.0(7) . . . . ?
C12 P1 C18 C23 -116.4(6) . . . . ?
C12 P1 C11 N3 63.2(5) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C12 C17 C16 C15 -1.2(12) . . . . ?
C1 N1 C5 C4 0.3(10) . . . . ?
C1 N1 B1 F1 156.3(6) . . . . ?
C1 N1 B1 F2 -84.5(8) . . . . ?
C1 N1 B1 N4 35.9(8) . . . . ?
C1 C2 C3 C4 -6.0(10) . . . . ?
C8 C9 C10 N2 3.4(10) . . . . ?
C8 C7 C6 N2 8.1(9) . . . . ?
C8 C7 C6 C1 -165.3(6) . . . . ?
C30 C25 C26 C27 1.0(11) . . . . ?
C30 C29 C28 C27 -0.3(12) . . . . ?
C42 P3 C49 C50 -92.4(6) . . . . ?
C42 P3 C49 C54 84.2(6) . . . . ?
C42 P3 C43 C44 -153.3(6) . . . . ?
C42 P3 C43 C48 30.3(7) . . . . ?
C42 N6 C38 C39 -3.2(10) . . . . ?
C42 N6 C38 C37 175.8(6) . . . . ?
C42 N6 B4 F7 -31.4(8) . . . . ?
C42 N6 B4 F8 93.4(7) . . . . ?
C42 N6 B4 N7 -149.5(5) . . . . ?
C19 C18 C23 C22 -1.7(11) . . . . ?
C2 N3 C11 P1 90.0(7) . . . . ?
C2 N3 B2 F3 -168.3(6) . . . . ?
C2 N3 B2 F4 68.4(8) . . . . ?
C2 N3 B2 N2 -47.6(8) . . . . ?
C67 P4 C61 C66 -129.0(6) . . . . ?
C67 P4 C61 C62 52.5(6) . . . . ?
C67 P4 C60 N8 -104.6(6) . . . . ?
C25 P2 C24 N4 99.6(6) . . . . ?
C25 P2 C31 C32 136.5(6) . . . . ?
C25 P2 C31 C36 -46.8(7) . . . . ?
C25 C30 C29 C28 0.7(11) . . . . ?
C25 C26 C27 C28 -0.5(12) . . . . ?
C3 C4 C5 N1 -0.4(11) . . . . ?
C49 P3 C42 N6 -60.8(5) . . . . ?
C49 P3 C43 C44 97.5(6) . . . . ?
C49 P3 C43 C48 -78.9(7) . . . . ?
C49 C50 C51 C52 -1.7(11) . . . . ?
C60 P4 C61 C66 116.8(6) . . . . ?
C60 P4 C61 C62 -61.7(6) . . . . ?
C60 P4 C67 C68 -61.7(6) . . . . ?
C60 P4 C67 C72 127.2(6) . . . . ?
C60 N8 C56 C57 -4.5(9) . . . . ?
C60 N8 C56 C55 172.8(6) . . . . ?
C60 N8 B3 F6 93.4(7) . . . . ?
C60 N8 B3 F5 -31.0(9) . . . . ?
C60 N8 B3 N5 -149.0(6) . . . . ?
C26 C27 C28 C29 0.2(13) . . . . ?
C34 C33 C32 C31 1.7(12) . . . . ?
C43 P3 C42 N6 -173.0(5) . . . . ?
C43 P3 C49 C50 17.7(7) . . . . ?
C43 P3 C49 C54 -165.7(5) . . . . ?
C43 C44 C45 C46 -1.3(15) . . . . ?
C43 C48 C47 C46 -0.4(16) . . . . ?
C29 C30 C25 P2 169.8(6) . . . . ?
C29 C30 C25 C26 -1.1(11) . . . . ?
C24 P2 C25 C30 53.7(6) . . . . ?
C24 P2 C25 C26 -135.8(6) . . . . ?
C24 P2 C31 C32 -109.1(6) . . . . ?
C24 P2 C31 C36 67.7(7) . . . . ?
C24 N4 C7 C6 -175.2(6) . . . . ?
C24 N4 C7 C8 2.6(10) . . . . ?
C24 N4 B1 F1 33.7(9) . . . . ?
C24 N4 B1 F2 -88.4(8) . . . . ?
C24 N4 B1 N1 153.6(6) . . . . ?
C23 C18 C19 C20 1.2(11) . . . . ?
C32 C33 C34 C35 -2.2(12) . . . . ?
C44 C43 C48 C47 1.7(13) . . . . ?
C11 P1 C18 C19 -46.2(7) . . . . ?
C11 P1 C18 C23 132.4(6) . . . . ?
C11 P1 C12 C13 -83.0(6) . . . . ?
C11 P1 C12 C17 96.2(6) . . . . ?
C11 N3 C2 C1 -172.8(6) . . . . ?
C11 N3 C2 C3 6.8(10) . . . . ?
C11 N3 B2 F3 26.5(9) . . . . ?
C11 N3 B2 F4 -96.8(7) . . . . ?
C11 N3 B2 N2 147.3(6) . . . . ?
C48 C43 C44 C45 -0.9(13) . . . . ?
B3 N5 C41 C40 177.7(7) . . . . ?
B3 N5 C37 C55 14.3(8) . . . . ?
B3 N5 C37 C38 -174.0(6) . . . . ?
B3 N8 C56 C57 164.9(6) . . . . ?
B3 N8 C56 C55 -17.8(9) . . . . ?
B3 N8 C60 P4 112.1(6) . . . . ?
C45 C46 C47 C48 -1.8(17) . . . . ?
C35 C36 C31 P2 -177.2(6) . . . . ?
C35 C36 C31 C32 -0.5(12) . . . . ?
C31 P2 C25 C30 166.1(6) . . . . ?
C31 P2 C25 C26 -23.3(7) . . . . ?
C31 P2 C24 N4 -14.2(6) . . . . ?
C31 C36 C35 C34 0.1(12) . . . . ?
C47 C46 C45 C44 2.7(16) . . . . ?
B4 N6 C38 C39 158.8(7) . . . . ?
B4 N6 C38 C37 -22.1(9) . . . . ?
B4 N6 C42 P3 108.7(6) . . . . ?
B4 N7 C59 C58 177.9(6) . . . . ?
B4 N7 C55 C56 -171.7(6) . . . . ?
B4 N7 C55 C37 16.3(8) . . . . ?
B1 N4 C7 C6 16.6(9) . . . . ?
B1 N4 C7 C8 -165.6(7) . . . . ?
B1 N4 C24 P2 -110.4(6) . . . . ?
B1 N1 C5 C4 -177.1(7) . . . . ?
B1 N1 C1 C6 -11.4(9) . . . . ?
B1 N1 C1 C2 174.1(6) . . . . ?
B2 N2 C10 C9 -176.0(6) . . . . ?
B2 N2 C6 C7 170.2(6) . . . . ?
B2 N2 C6 C1 -16.0(8) . . . . ?
B2 N3 C2 C1 22.4(9) . . . . ?
B2 N3 C2 C3 -157.9(7) . . . . ?
B2 N3 C11 P1 -105.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.271(9)
2 0.729(9)

