# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_exp_6194
_database_code_depnum_ccdc_archive 'CCDC 2035015'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_exp_6194            
;
PROBLEM: Check Calcd Positive Resid. Density on       In1       2.46 eA-3
RESPONSE: A special type of residual difference density concerns density near heavy atoms, usually within \\sim1 \%A. These are the artefacts and might be related to systematic effects or absorption correction, however a best choice of methods have been used to get minimized the error.
;
_vrf_DIFMN02_exp_6194            
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: Crystal quality was moderate after several attempts. The best data (using best strategy) what we collected was used for structure determination. The structure solution was well agreements with all other spectroscopic characterization and provides meaningful information to the related chemistry, hence could be published. We have mentioned in the manuscript.
;
_vrf_PLAT098_exp_6194            
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -5.78 eA-3
RESPONSE: A special type of residual difference density concerns density near heavy atoms, usually within \\sim1 \%A. These are the artefacts and might be related to systematic effects or absorption correction, however a best choice of methods have been used to get minimized the error.
;
# Added during the CSD deposition process: Thursday 01 October 2020 04:29 PM
# end Validation Reply Form

_audit_creation_date             2020-10-01
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H36 Cl In N2 O2)'
_chemical_formula_sum            'C56 H72 Cl2 In2 N4 O4'
_chemical_formula_weight         1165.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H22 N2 O Zn'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.9273(12)
_cell_length_b                   13.2281(8)
_cell_length_c                   28.269(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.925(10)
_cell_angle_gamma                90
_cell_volume                     5952.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4129
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0985
_cell_measurement_theta_min      3.1257
_shelx_estimated_absorpt_T_max   0.335
_shelx_estimated_absorpt_T_min   0.241
_exptl_absorpt_coefficient_mu    7.356
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            11307
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.258
_diffrn_reflns_theta_min         3.128
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -37.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   37.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00    9.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   13.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  100.0000  -40.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -70.00  -18.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -76.00  -47.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   22.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   25.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega -113.00  -17.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  9 omega    3.00   28.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   77.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 10 omega  -47.00   29.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 11 omega   50.00   91.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000 -120.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   50.00   90.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -50.0000    0.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   99.00  166.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786   53.0000 -127.0000 67

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  137.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  111.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   92.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   93.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786 -111.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00  102.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -50.0000  150.0000 62

#__ type_ start__ end____ width___ exp.time_
 18 omega   40.00   90.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -38.0000  -60.0000 50

#__ type_ start__ end____ width___ exp.time_
 19 omega   44.00   83.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 20 omega   56.00   92.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786  -25.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
 21 omega  129.00  178.00   1.0000    1.5500
omega____ theta____ kappa____ phi______ frames
    -      110.2786   38.0000    0.0000 49

#__ type_ start__ end____ width___ exp.time_
 22 omega  -69.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000    0.0000 90
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0032872000
_diffrn_orient_matrix_UB_12      -0.0707257000
_diffrn_orient_matrix_UB_13      -0.0796358000
_diffrn_orient_matrix_UB_21      -0.0518272000
_diffrn_orient_matrix_UB_22      -0.0245169000
_diffrn_orient_matrix_UB_23      -0.0263062000
_diffrn_orient_matrix_UB_31      -0.0167453000
_diffrn_orient_matrix_UB_32      0.0892769000
_diffrn_orient_matrix_UB_33      -0.0702715000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4282
_reflns_number_total             5681
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         2.589
_refine_diff_density_min         -5.775
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       0.00020(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0769
_refine_ls_restrained_S_all      1.143
_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)+(0.1636P)²+63.4348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
Uanis(C4) = Uanis(C5)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C16(H16), C22(H22), C24(H24)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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
In1 In 0.38997(3) 0.42500(4) 0.33340(2) 0.0234(3) Uani 1 1 d . . . . .
Cl1 Cl 0.46776(14) 0.41909(16) 0.26295(8) 0.0317(5) Uani 1 1 d . . . . .
O1 O 0.2843(4) 0.3525(5) 0.3047(2) 0.0288(10) Uani 1 1 d . . . . .
O2 O 0.4881(4) 0.4947(5) 0.3713(2) 0.0288(10) Uani 1 1 d . . . . .
N1 N 0.3120(4) 0.5571(5) 0.3436(3) 0.0231(14) Uani 1 1 d . . . . .
N2 N 0.4060(5) 0.3002(6) 0.3835(3) 0.0297(16) Uani 1 1 d . . . . .
C1 C 0.2063(5) 0.3839(7) 0.3007(3) 0.0287(18) Uani 1 1 d . . . . .
C2 C 0.1819(6) 0.4818(7) 0.3148(4) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.124695 0.495189 0.311338 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2305(5) 0.5617(7) 0.3332(3) 0.0254(18) Uani 1 1 d . . . . .
C4 C 0.1431(6) 0.3094(8) 0.2819(4) 0.0379(16) Uani 1 1 d . . . . .
H4A H 0.140008 0.253347 0.303373 0.057 Uiso 1 1 calc R U . . .
H4B H 0.159607 0.285494 0.251522 0.057 Uiso 1 1 calc R U . . .
H4C H 0.089109 0.341327 0.278768 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1825(6) 0.6586(7) 0.3407(4) 0.0379(16) Uani 1 1 d . . . . .
H5A H 0.206322 0.711724 0.322288 0.057 Uiso 1 1 calc R U . . .
H5B H 0.185952 0.676585 0.373608 0.057 Uiso 1 1 calc R U . . .
H5C H 0.124702 0.649112 0.330969 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3531(6) 0.6463(6) 0.3624(3) 0.0272(18) Uani 1 1 d . . . . .
C7 C 0.3569(6) 0.6610(7) 0.4119(3) 0.0291(19) Uani 1 1 d . . . . .
C8 C 0.4004(6) 0.7450(7) 0.4288(3) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.402648 0.756038 0.461350 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4409(6) 0.8135(7) 0.4004(3) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.4369(6) 0.7949(7) 0.3514(3) 0.0313(19) Uani 1 1 d . . . . .
H10 H 0.464678 0.838218 0.331276 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3929(5) 0.7144(6) 0.3324(3) 0.027(2) Uani 1 1 d . . . . .
C12 C 0.3887(7) 0.6976(7) 0.2803(3) 0.039(2) Uani 1 1 d . . . . .
H12A H 0.424063 0.745833 0.265180 0.058 Uiso 1 1 calc R U . . .
H12B H 0.331816 0.705839 0.268617 0.058 Uiso 1 1 calc R U . . .
H12C H 0.407557 0.630433 0.273409 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4881(8) 0.9051(8) 0.4204(4) 0.046(3) Uani 1 1 d . . . . .
H13A H 0.504544 0.892609 0.452833 0.069 Uiso 1 1 calc R U . . .
H13B H 0.452253 0.963404 0.418514 0.069 Uiso 1 1 calc R U . . .
H13C H 0.537197 0.916936 0.402386 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3166(7) 0.5886(8) 0.4446(3) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.323111 0.612775 0.476513 0.057 Uiso 1 1 calc R U . . .
H14B H 0.342797 0.523572 0.442099 0.057 Uiso 1 1 calc R U . . .
H14C H 0.257883 0.582881 0.436156 0.057 Uiso 1 1 calc R U . . .
C15 C 0.5189(6) 0.4727(7) 0.4155(3) 0.0303(19) Uani 1 1 d . . . . .
C16 C 0.4989(7) 0.3848(8) 0.4394(4) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.521896 0.379949 0.470008 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4505(7) 0.3034(7) 0.4250(3) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.5792(6) 0.5490(8) 0.4359(4) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.552200 0.613794 0.436998 0.053 Uiso 1 1 calc R U . . .
H18B H 0.627229 0.553210 0.416359 0.053 Uiso 1 1 calc R U . . .
H18C H 0.596801 0.528910 0.467285 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4478(8) 0.2121(8) 0.4564(4) 0.051(3) Uani 1 1 d . . . . .
H19A H 0.486824 0.162427 0.445806 0.076 Uiso 1 1 calc R U . . .
H19B H 0.392112 0.184234 0.455277 0.076 Uiso 1 1 calc R U . . .
H19C H 0.462716 0.231318 0.488383 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3637(6) 0.2068(6) 0.3699(3) 0.0276(18) Uani 1 1 d . . . . .
C21 C 0.2796(6) 0.1904(7) 0.3809(3) 0.0314(19) Uani 1 1 d . . . . .
C22 C 0.2392(6) 0.1049(8) 0.3620(4) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.182842 0.094356 0.368055 0.052 Uiso 1 1 calc R U . . .
C23 C 0.2805(6) 0.0365(7) 0.3350(4) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.3647(7) 0.0528(7) 0.3262(3) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.393594 0.005389 0.308710 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4066(5) 0.1380(7) 0.3428(3) 0.0264(18) Uani 1 1 d . . . . .
C26 C 0.4976(6) 0.1540(7) 0.3308(4) 0.035(2) Uani 1 1 d . . . . .
H26A H 0.531311 0.158657 0.359543 0.052 Uiso 1 1 calc R U . . .
H26B H 0.502672 0.215420 0.313069 0.052 Uiso 1 1 calc R U . . .
H26C H 0.516438 0.098091 0.312337 0.052 Uiso 1 1 calc R U . . .
C27 C 0.2346(9) -0.0546(9) 0.3144(5) 0.058(3) Uani 1 1 d . . . . .
H27A H 0.274682 -0.104208 0.305015 0.087 Uiso 1 1 calc R U . . .
H27B H 0.200619 -0.034184 0.287416 0.087 Uiso 1 1 calc R U . . .
H27C H 0.199354 -0.083039 0.337911 0.087 Uiso 1 1 calc R U . . .
C28 C 0.2347(7) 0.2652(8) 0.4113(5) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.236272 0.330898 0.396935 0.075 Uiso 1 1 calc R U . . .
H28B H 0.261839 0.267859 0.442117 0.075 Uiso 1 1 calc R U . . .
H28C H 0.177331 0.244489 0.414226 0.075 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.382(2) . ?
In1 O1 2.079(6) . ?
In1 O2 2.080(6) . ?
In1 N1 2.168(7) . ?
In1 N2 2.184(8) . ?
O1 C1 1.310(10) . ?
O2 C15 1.360(11) . ?
N1 C3 1.323(11) . ?
N1 C6 1.442(11) . ?
N2 C17 1.351(12) . ?
N2 C20 1.454(11) . ?
C1 C2 1.414(13) . ?
C1 C4 1.493(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.400(13) . ?
C3 C5 1.511(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.411(12) . ?
C6 C11 1.404(11) . ?
C7 C8 1.386(13) . ?
C7 C14 1.491(12) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(13) . ?
C9 C10 1.406(12) . ?
C9 C13 1.525(13) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(13) . ?
C11 C12 1.490(13) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.387(13) . ?
C15 C18 1.494(13) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(14) . ?
C17 C19 1.501(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.401(12) . ?
C20 C25 1.385(12) . ?
C21 C22 1.398(14) . ?
C21 C28 1.508(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.368(15) . ?
C23 C24 1.389(14) . ?
C23 C27 1.514(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(14) . ?
C25 C26 1.514(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 In1 Cl1 95.50(18) . . ?
O1 In1 O2 171.9(2) . . ?
O1 In1 N1 87.9(3) . . ?
O1 In1 N2 88.8(3) . . ?
O2 In1 Cl1 92.42(18) . . ?
O2 In1 N1 89.9(3) . . ?
O2 In1 N2 86.1(3) . . ?
N1 In1 Cl1 117.01(19) . . ?
N1 In1 N2 125.3(3) . . ?
N2 In1 Cl1 117.68(19) . . ?
C1 O1 In1 129.8(6) . . ?
C15 O2 In1 128.3(5) . . ?
C3 N1 In1 124.7(6) . . ?
C3 N1 C6 118.3(7) . . ?
C6 N1 In1 117.0(5) . . ?
C17 N2 In1 125.9(6) . . ?
C17 N2 C20 118.7(8) . . ?
C20 N2 In1 115.4(6) . . ?
O1 C1 C2 122.3(8) . . ?
O1 C1 C4 116.6(8) . . ?
C2 C1 C4 121.1(8) . . ?
C1 C2 H2 115.0 . . ?
C3 C2 C1 130.0(8) . . ?
C3 C2 H2 115.0 . . ?
N1 C3 C2 125.1(8) . . ?
N1 C3 C5 120.3(8) . . ?
C2 C3 C5 114.6(8) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.8(7) . . ?
C11 C6 N1 120.7(8) . . ?
C11 C6 C7 120.3(8) . . ?
C6 C7 C14 121.3(8) . . ?
C8 C7 C6 117.2(8) . . ?
C8 C7 C14 121.5(9) . . ?
C7 C8 H8 118.0 . . ?
C9 C8 C7 124.1(9) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 C10 116.8(9) . . ?
C8 C9 C13 122.5(9) . . ?
C10 C9 C13 120.7(9) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.7(8) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C12 119.8(8) . . ?
C10 C11 C6 119.8(8) . . ?
C10 C11 C12 120.4(8) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 123.1(9) . . ?
O2 C15 C18 114.6(8) . . ?
C16 C15 C18 122.3(9) . . ?
C15 C16 H16 114.9 . . ?
C17 C16 C15 130.3(11) . . ?
C17 C16 H16 114.9 . . ?
N2 C17 C16 123.6(9) . . ?
N2 C17 C19 117.7(9) . . ?
C16 C17 C19 118.7(9) . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 N2 120.8(8) . . ?
C25 C20 N2 118.1(7) . . ?
C25 C20 C21 120.9(8) . . ?
C20 C21 C28 120.0(9) . . ?
C22 C21 C20 118.2(9) . . ?
C22 C21 C28 121.8(9) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(9) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C24 118.8(9) . . ?
C22 C23 C27 120.4(10) . . ?
C24 C23 C27 120.8(10) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 C23 121.6(9) . . ?
C25 C24 H24 119.2 . . ?
C20 C25 C26 121.7(8) . . ?
C24 C25 C20 118.8(8) . . ?
C24 C25 C26 119.5(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 H28A 109.5 . . ?
C21 C28 H28B 109.5 . . ?
C21 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C1 C2 2.9(13) . . . . ?
In1 O1 C1 C4 -174.9(6) . . . . ?
In1 O2 C15 C16 13.1(12) . . . . ?
In1 O2 C15 C18 -169.4(6) . . . . ?
In1 N1 C3 C2 1.2(13) . . . . ?
In1 N1 C3 C5 -178.6(6) . . . . ?
In1 N1 C6 C7 -91.3(8) . . . . ?
In1 N1 C6 C11 84.9(9) . . . . ?
In1 N2 C17 C16 -6.3(14) . . . . ?
In1 N2 C17 C19 174.8(7) . . . . ?
In1 N2 C20 C21 -86.2(9) . . . . ?
In1 N2 C20 C25 88.8(9) . . . . ?
O1 C1 C2 C3 2.1(16) . . . . ?
O2 C15 C16 C17 2.9(17) . . . . ?
N1 C6 C7 C8 176.9(8) . . . . ?
N1 C6 C7 C14 -2.5(13) . . . . ?
N1 C6 C11 C10 -175.2(8) . . . . ?
N1 C6 C11 C12 3.6(13) . . . . ?
N2 C20 C21 C22 172.3(9) . . . . ?
N2 C20 C21 C28 -6.3(14) . . . . ?
N2 C20 C25 C24 -174.5(8) . . . . ?
N2 C20 C25 C26 5.4(13) . . . . ?
C1 C2 C3 N1 -4.3(16) . . . . ?
C1 C2 C3 C5 175.5(10) . . . . ?
C3 N1 C6 C7 89.7(10) . . . . ?
C3 N1 C6 C11 -94.1(10) . . . . ?
C4 C1 C2 C3 179.8(10) . . . . ?
C6 N1 C3 C2 -179.9(8) . . . . ?
C6 N1 C3 C5 0.3(12) . . . . ?
C6 C7 C8 C9 -1.0(15) . . . . ?
C7 C6 C11 C10 0.9(13) . . . . ?
C7 C6 C11 C12 179.7(9) . . . . ?
C7 C8 C9 C10 -0.2(15) . . . . ?
C7 C8 C9 C13 179.9(10) . . . . ?
C8 C9 C10 C11 1.8(14) . . . . ?
C9 C10 C11 C6 -2.2(14) . . . . ?
C9 C10 C11 C12 179.0(9) . . . . ?
C11 C6 C7 C8 0.6(13) . . . . ?
C11 C6 C7 C14 -178.7(9) . . . . ?
C13 C9 C10 C11 -178.3(9) . . . . ?
C14 C7 C8 C9 178.4(10) . . . . ?
C15 C16 C17 N2 -6.0(18) . . . . ?
C15 C16 C17 C19 172.9(11) . . . . ?
C17 N2 C20 C21 93.4(11) . . . . ?
C17 N2 C20 C25 -91.6(10) . . . . ?
C18 C15 C16 C17 -174.5(10) . . . . ?
C20 N2 C17 C16 174.2(9) . . . . ?
C20 N2 C17 C19 -4.7(13) . . . . ?
C20 C21 C22 C23 2.3(16) . . . . ?
C21 C20 C25 C24 0.6(14) . . . . ?
C21 C20 C25 C26 -179.6(9) . . . . ?
C21 C22 C23 C24 0.0(16) . . . . ?
C21 C22 C23 C27 -179.1(10) . . . . ?
C22 C23 C24 C25 -2.2(15) . . . . ?
C23 C24 C25 C20 1.9(14) . . . . ?
C23 C24 C25 C26 -178.0(9) . . . . ?
C25 C20 C21 C22 -2.6(14) . . . . ?
C25 C20 C21 C28 178.8(9) . . . . ?
C27 C23 C24 C25 176.9(10) . . . . ?
C28 C21 C22 C23 -179.1(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.075 0.500 191.5 46.6 ?
2 -0.250 0.425 0.000 191.5 46.6 ?
3 0.250 0.575 0.000 191.5 46.6 ?
4 0.250 0.925 0.500 191.5 46.6 ?
5 0.250 0.097 0.000 14.0 0.0 ?
6 0.250 0.403 0.500 14.0 0.0 ?
7 0.750 0.597 0.500 14.0 0.0 ?
8 0.750 0.903 0.000 14.0 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9907
_database_code_depnum_ccdc_archive 'CCDC 2035019'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_9907                
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.28 Report
RESPONSE: A special type of residual difference density concerns density near heavy atoms, usually within \\sim1 \%A. These are the artefacts and might be related to systematic effects or absorption correction, however a best choice of methods have been used to get minimized the error.
;
# Added during the CSD deposition process: Thursday 01 October 2020 04:29 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N O3 P'
_chemical_formula_sum            'C26 H24 N O3 P'
_chemical_formula_weight         429.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9729(6)
_cell_length_b                   13.9884(6)
_cell_length_c                   14.5287(5)
_cell_angle_alpha                117.057(4)
_cell_angle_beta                 96.593(3)
_cell_angle_gamma                101.316(3)
_cell_volume                     2411.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7034
_cell_measurement_theta_min      2.5750
_cell_measurement_theta_max      26.2470

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Mo) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21219
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.202
_diffrn_reflns_theta_max         29.113
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11118
_reflns_number_gt                7411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11118
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1129
_refine_ls_wR_factor_ref         0.3953
_refine_ls_wR_factor_gt          0.3640
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_restrained_S_all      1.436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.19248(8) 0.65336(9) 0.51774(8) 0.0473(3) Uani 1 1 d . . . . .
P2 P 0.24240(8) 0.00952(8) 0.83415(8) 0.0454(3) Uani 1 1 d . . . . .
O1 O 0.2268(2) 0.7704(2) 0.5474(2) 0.0562(7) Uani 1 1 d . . . . .
O2 O 0.0759(2) 0.5992(3) 0.4709(2) 0.0605(8) Uani 1 1 d . . . . .
O3 O 0.2336(2) 0.5699(3) 0.4272(2) 0.0590(8) Uani 1 1 d . . . . .
O4 O 0.1611(2) -0.0938(2) 0.7884(2) 0.0539(7) Uani 1 1 d . . . . .
O5 O 0.3465(2) -0.0159(3) 0.8455(2) 0.0578(7) Uani 1 1 d . . . . .
O6 O 0.2408(2) 0.1033(2) 0.9472(2) 0.0568(8) Uani 1 1 d . . . . .
N1 N 0.1864(3) 0.6828(3) 0.7093(3) 0.0503(8) Uani 1 1 d . . . . .
H1 H 0.1786 0.7456 0.7180 0.060 Uiso 1 1 calc R U . . .
N2 N 0.2694(3) 0.0179(3) 0.6611(3) 0.0592(9) Uani 1 1 d . . . . .
H2A H 0.2548 -0.0534 0.6356 0.071 Uiso 1 1 calc R U . . .
C1 C 0.2446(3) 0.5759(4) 0.3349(3) 0.0540(10) Uani 1 1 d . . . . .
C2 C 0.3288(4) 0.6460(5) 0.3375(4) 0.0748(14) Uani 1 1 d . . . . .
H2 H 0.3770 0.6931 0.4007 0.090 Uiso 1 1 calc R U . . .
C3 C 0.3413(5) 0.6459(7) 0.2455(6) 0.100(2) Uani 1 1 d . . . . .
H3 H 0.3980 0.6944 0.2464 0.119 Uiso 1 1 calc R U . . .
C4 C 0.2723(7) 0.5764(8) 0.1533(6) 0.105(2) Uani 1 1 d . . . . .
H4 H 0.2825 0.5751 0.0907 0.126 Uiso 1 1 calc R U . . .
C5 C 0.1896(6) 0.5096(7) 0.1522(5) 0.105(2) Uani 1 1 d . . . . .
H5 H 0.1413 0.4634 0.0888 0.126 Uiso 1 1 calc R U . . .
C6 C 0.1741(4) 0.5076(5) 0.2436(4) 0.0740(14) Uani 1 1 d . . . . .
H6 H 0.1164 0.4602 0.2423 0.089 Uiso 1 1 calc R U . . .
C7 C 0.0043(3) 0.6603(3) 0.4948(3) 0.0509(9) Uani 1 1 d . . . . .
C8 C -0.0242(4) 0.7037(5) 0.4331(4) 0.0742(14) Uani 1 1 d . . . . .
H8 H 0.0078 0.6984 0.3790 0.089 Uiso 1 1 calc R U . . .
C9 C -0.0980(5) 0.7543(5) 0.4487(5) 0.0878(17) Uani 1 1 d . . . . .
H9 H -0.1163 0.7845 0.4064 0.105 Uiso 1 1 calc R U . . .
C10 C -0.1459(4) 0.7608(5) 0.5278(6) 0.0888(18) Uani 1 1 d . . . . .
H10 H -0.1973 0.7951 0.5398 0.107 Uiso 1 1 calc R U . . .
C11 C -0.1159(4) 0.7145(6) 0.5905(5) 0.0869(18) Uani 1 1 d . . . . .
H11 H -0.1480 0.7187 0.6443 0.104 Uiso 1 1 calc R U . . .
C12 C -0.0420(4) 0.6646(5) 0.5745(4) 0.0666(12) Uani 1 1 d . . . . .
H12 H -0.0227 0.6338 0.6160 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2260(3) 0.6173(3) 0.6201(3) 0.0461(8) Uani 1 1 d . . . . .
H13 H 0.1914 0.5381 0.5923 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1608(3) 0.6485(3) 0.7806(3) 0.0452(9) Uani 1 1 d . . . . .
C15 C 0.1772(4) 0.5512(4) 0.7774(4) 0.0672(12) Uani 1 1 d . . . . .
H15 H 0.2077 0.5074 0.7267 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1475(5) 0.5212(5) 0.8507(5) 0.0844(17) Uani 1 1 d . . . . .
H16 H 0.1589 0.4569 0.8484 0.101 Uiso 1 1 calc R U . . .
C17 C 0.1020(4) 0.5833(5) 0.9264(4) 0.0751(14) Uani 1 1 d . . . . .
H17 H 0.0818 0.5613 0.9743 0.090 Uiso 1 1 calc R U . . .
C18 C 0.0871(4) 0.6789(5) 0.9297(4) 0.0698(13) Uani 1 1 d . . . . .
H18 H 0.0568 0.7224 0.9809 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1160(3) 0.7116(4) 0.8590(3) 0.0545(10) Uani 1 1 d . . . . .
H19 H 0.1055 0.7770 0.8635 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3377(3) 0.6318(3) 0.6452(3) 0.0455(8) Uani 1 1 d . . . . .
C21 C 0.4070(3) 0.7360(4) 0.6976(3) 0.0549(10) Uani 1 1 d . . . . .
H21 H 0.3845 0.7996 0.7207 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5086(3) 0.7477(4) 0.7163(4) 0.0611(11) Uani 1 1 d . . . . .
H22 H 0.5537 0.8188 0.7498 0.073 Uiso 1 1 calc R U . . .
C23 C 0.5446(4) 0.6546(5) 0.6857(4) 0.0722(14) Uani 1 1 d . . . . .
C24 C 0.4764(4) 0.5515(5) 0.6335(5) 0.0869(17) Uani 1 1 d . . . . .
H24 H 0.4992 0.4882 0.6115 0.104 Uiso 1 1 calc R U . . .
C25 C 0.3751(4) 0.5386(4) 0.6127(4) 0.0680(13) Uani 1 1 d . . . . .
H25 H 0.3307 0.4671 0.5764 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6570(5) 0.6696(7) 0.7055(7) 0.120(3) Uani 1 1 d . . . . .
H26A H 0.6801 0.6720 0.7716 0.180 Uiso 1 1 calc R U . . .
H26B H 0.6907 0.7382 0.7088 0.180 Uiso 1 1 calc R U . . .
H26C H 0.6713 0.6080 0.6487 0.180 Uiso 1 1 calc R U . . .
C27 C 0.4421(3) 0.0622(4) 0.8835(4) 0.0566(10) Uani 1 1 d . . . . .
C28 C 0.4804(4) 0.1296(6) 0.9904(4) 0.0858(17) Uani 1 1 d . . . . .
H28 H 0.4428 0.1285 1.0389 0.103 Uiso 1 1 calc R U . . .
C29 C 0.5774(5) 0.1999(7) 1.0243(5) 0.108(2) Uani 1 1 d . . . . .
H29 H 0.6060 0.2440 1.0968 0.130 Uiso 1 1 calc R U . . .
C30 C 0.6309(4) 0.2060(6) 0.9551(6) 0.0927(19) Uani 1 1 d . . . . .
H30 H 0.6937 0.2578 0.9794 0.111 Uiso 1 1 calc R U . . .
C31 C 0.5927(4) 0.1356(7) 0.8489(5) 0.0915(19) Uani 1 1 d . . . . .
H31 H 0.6318 0.1360 0.8013 0.110 Uiso 1 1 calc R U . . .
C32 C 0.4968(4) 0.0638(5) 0.8110(4) 0.0715(13) Uani 1 1 d . . . . .
H32 H 0.4699 0.0177 0.7384 0.086 Uiso 1 1 calc R U . . .
C33 C 0.1947(3) 0.0797(4) 1.0187(3) 0.0520(10) Uani 1 1 d . . . . .
C34 C 0.2262(5) 0.0139(4) 1.0549(4) 0.0737(14) Uani 1 1 d . . . . .
H34 H 0.2770 -0.0181 1.0310 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1813(6) -0.0042(5) 1.1275(4) 0.0913(19) Uani 1 1 d . . . . .
H35 H 0.2031 -0.0473 1.1542 0.110 Uiso 1 1 calc R U . . .
C36 C 0.1055(5) 0.0403(6) 1.1604(4) 0.092(2) Uani 1 1 d . . . . .
H36 H 0.0722 0.0231 1.2051 0.110 Uiso 1 1 calc R U . . .
C37 C 0.0780(4) 0.1108(6) 1.1274(4) 0.0871(18) Uani 1 1 d . . . . .
H37 H 0.0297 0.1459 1.1541 0.105 Uiso 1 1 calc R U . . .
C38 C 0.1219(4) 0.1293(5) 1.0551(4) 0.0699(13) Uani 1 1 d . . . . .
H38 H 0.1022 0.1754 1.0311 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2459(3) 0.0853(3) 0.7601(3) 0.0472(9) Uani 1 1 d . . . . .
H39 H 0.3005 0.1548 0.8004 0.057 Uiso 1 1 calc R U . . .
C40 C 0.1471(3) 0.1158(3) 0.7514(3) 0.0469(9) Uani 1 1 d . . . . .
C41 C 0.1366(3) 0.2148(4) 0.8293(3) 0.0537(10) Uani 1 1 d . . . . .
H41 H 0.1906 0.2645 0.8863 0.064 Uiso 1 1 calc R U . . .
C42 C 0.0457(4) 0.2402(4) 0.8227(4) 0.0640(12) Uani 1 1 d . . . . .
H42 H 0.0398 0.3065 0.8765 0.077 Uiso 1 1 calc R U . . .
C43 C -0.0363(4) 0.1699(5) 0.7385(4) 0.0658(12) Uani 1 1 d . . . . .
C44 C -0.0235(4) 0.0725(5) 0.6606(4) 0.0748(14) Uani 1 1 d . . . . .
H44 H -0.0768 0.0237 0.6025 0.090 Uiso 1 1 calc R U . . .
C45 C 0.0663(4) 0.0449(4) 0.6663(4) 0.0614(11) Uani 1 1 d . . . . .
H45 H 0.0722 -0.0216 0.6126 0.074 Uiso 1 1 calc R U . . .
C46 C -0.1342(5) 0.1999(7) 0.7312(6) 0.103(2) Uani 1 1 d . . . . .
H46A H -0.1345 0.2596 0.7990 0.155 Uiso 1 1 calc R U . . .
H46B H -0.1892 0.1358 0.7112 0.155 Uiso 1 1 calc R U . . .
H46C H -0.1409 0.2236 0.6788 0.155 Uiso 1 1 calc R U . . .
C47 C 0.3152(3) 0.0649(4) 0.6055(3) 0.0569(11) Uani 1 1 d . . . . .
C48 C 0.3418(4) -0.0034(6) 0.5163(4) 0.0876(18) Uani 1 1 d . . . . .
H48 H 0.3271 -0.0798 0.4923 0.105 Uiso 1 1 calc R U . . .
C49 C 0.3921(6) 0.0430(11) 0.4607(6) 0.134(4) Uani 1 1 d . . . . .
H49 H 0.4120 -0.0038 0.4012 0.161 Uiso 1 1 calc R U . . .
C50 C 0.4118(5) 0.1512(10) 0.4904(7) 0.125(3) Uani 1 1 d . . . . .
H50 H 0.4429 0.1796 0.4512 0.150 Uiso 1 1 calc R U . . .
C51 C 0.3845(5) 0.2216(7) 0.5827(6) 0.100(2) Uani 1 1 d . . . . .
H51 H 0.3980 0.2976 0.6050 0.120 Uiso 1 1 calc R U . . .
C52 C 0.3382(4) 0.1798(5) 0.6401(5) 0.0732(14) Uani 1 1 d . . . . .
H52 H 0.3220 0.2276 0.7020 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.449(3) . ?
P1 O3 1.570(3) . ?
P1 O2 1.576(3) . ?
P1 C13 1.817(4) . ?
P2 O4 1.459(3) . ?
P2 O5 1.571(3) . ?
P2 O6 1.574(3) . ?
P2 C39 1.820(4) . ?
O2 C7 1.413(5) . ?
O3 C1 1.404(5) . ?
O5 C27 1.412(5) . ?
O6 C33 1.410(5) . ?
N1 C14 1.379(5) . ?
N1 C13 1.452(5) . ?
N1 H1 0.8600 . ?
N2 C47 1.390(5) . ?
N2 C39 1.435(5) . ?
N2 H2A 0.8600 . ?
C1 C6 1.349(6) . ?
C1 C2 1.361(7) . ?
C2 C3 1.367(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.349(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.329(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.356(6) . ?
C7 C12 1.373(6) . ?
C8 C9 1.345(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.342(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C20 1.513(5) . ?
C13 H13 0.9800 . ?
C14 C19 1.390(6) . ?
C14 C15 1.405(6) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.381(6) . ?
C20 C25 1.399(6) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(8) . ?
C23 C26 1.518(7) . ?
C24 C25 1.370(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.366(7) . ?
C27 C32 1.376(6) . ?
C28 C29 1.389(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.343(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.364(6) . ?
C33 C34 1.365(7) . ?
C34 C35 1.380(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.357(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.372(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.531(6) . ?
C39 H39 0.9800 . ?
C40 C45 1.382(6) . ?
C40 C41 1.384(6) . ?
C41 C42 1.388(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(8) . ?
C43 C46 1.514(7) . ?
C44 C45 1.387(7) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.361(7) . ?
C47 C52 1.402(8) . ?
C48 C49 1.413(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.330(14) . ?
C49 H49 0.9300 . ?
C50 C51 1.406(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.370(7) . ?
C51 H51 0.9300 . ?
C52 H52 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
O1 P1 O3 116.80(17) . . ?
O1 P1 O2 114.49(18) . . ?
O3 P1 O2 100.70(17) . . ?
O1 P1 C13 116.58(18) . . ?
O3 P1 C13 99.56(17) . . ?
O2 P1 C13 106.52(18) . . ?
O4 P2 O5 109.96(17) . . ?
O4 P2 O6 115.41(16) . . ?
O5 P2 O6 106.70(17) . . ?
O4 P2 C39 115.55(18) . . ?
O5 P2 C39 107.43(17) . . ?
O6 P2 C39 101.01(17) . . ?
C7 O2 P1 123.9(3) . . ?
C1 O3 P1 123.9(3) . . ?
C27 O5 P2 126.4(3) . . ?
C33 O6 P2 122.9(3) . . ?
C14 N1 C13 122.7(3) . . ?
C14 N1 H1 118.6 . . ?
C13 N1 H1 118.6 . . ?
C47 N2 C39 121.7(4) . . ?
C47 N2 H2A 119.1 . . ?
C39 N2 H2A 119.1 . . ?
C6 C1 C2 120.9(5) . . ?
C6 C1 O3 119.5(4) . . ?
C2 C1 O3 119.5(4) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 120.7(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 118.6(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 C12 121.4(5) . . ?
C8 C7 O2 119.9(4) . . ?
C12 C7 O2 118.3(4) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.1(5) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C9 C10 C11 118.8(5) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 117.8(5) . . ?
C11 C12 H12 121.1 . . ?
C7 C12 H12 121.1 . . ?
N1 C13 C20 115.5(3) . . ?
N1 C13 P1 106.9(3) . . ?
C20 C13 P1 110.5(3) . . ?
N1 C13 H13 107.9 . . ?
C20 C13 H13 107.9 . . ?
P1 C13 H13 107.9 . . ?
N1 C14 C19 119.2(4) . . ?
N1 C14 C15 122.9(4) . . ?
C19 C14 C15 117.9(4) . . ?
C16 C15 C14 119.3(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 122.1(5) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.1(4) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
C21 C20 C25 117.2(4) . . ?
C21 C20 C13 122.1(4) . . ?
C25 C20 C13 120.6(4) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 C26 122.2(5) . . ?
C22 C23 C26 119.7(5) . . ?
C23 C24 C25 121.8(5) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C20 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 121.6(5) . . ?
C28 C27 O5 119.8(4) . . ?
C32 C27 O5 118.5(4) . . ?
C27 C28 C29 117.8(5) . . ?
C27 C28 H28 121.1 . . ?
C29 C28 H28 121.1 . . ?
C30 C29 C28 121.7(6) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.9(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 118.3(5) . . ?
C27 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C38 C33 C34 121.1(4) . . ?
C38 C33 O6 118.2(4) . . ?
C34 C33 O6 120.6(4) . . ?
C33 C34 C35 118.8(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.9(5) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C33 C38 C37 119.5(5) . . ?
C33 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
N2 C39 C40 115.7(3) . . ?
N2 C39 P2 107.5(3) . . ?
C40 C39 P2 108.9(2) . . ?
N2 C39 H39 108.1 . . ?
C40 C39 H39 108.1 . . ?
P2 C39 H39 108.1 . . ?
C45 C40 C41 118.6(4) . . ?
C45 C40 C39 121.0(4) . . ?
C41 C40 C39 120.5(4) . . ?
C40 C41 C42 120.2(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 122.1(5) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 116.7(5) . . ?
C44 C43 C46 121.8(5) . . ?
C42 C43 C46 121.5(5) . . ?
C43 C44 C45 122.1(5) . . ?
C43 C44 H44 118.9 . . ?
C45 C44 H44 118.9 . . ?
C40 C45 C44 120.3(4) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N2 118.2(5) . . ?
C48 C47 C52 119.3(5) . . ?
N2 C47 C52 122.4(4) . . ?
C47 C48 C49 119.3(7) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 122.3(8) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C49 C50 C51 118.2(6) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 H50 120.9 . . ?
C52 C51 C50 120.9(7) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C47 119.9(6) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 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
O1 P1 O2 C7 -26.3(4) . . . . ?
O3 P1 O2 C7 -152.4(3) . . . . ?
C13 P1 O2 C7 104.1(3) . . . . ?
O1 P1 O3 C1 -41.1(4) . . . . ?
O2 P1 O3 C1 83.5(4) . . . . ?
C13 P1 O3 C1 -167.5(3) . . . . ?
O4 P2 O5 C27 178.0(3) . . . . ?
O6 P2 O5 C27 -56.2(3) . . . . ?
C39 P2 O5 C27 51.5(4) . . . . ?
O4 P2 O6 C33 25.3(4) . . . . ?
O5 P2 O6 C33 -97.2(3) . . . . ?
C39 P2 O6 C33 150.7(3) . . . . ?
P1 O3 C1 C6 -99.7(5) . . . . ?
P1 O3 C1 C2 83.9(5) . . . . ?
C6 C1 C2 C3 -0.2(8) . . . . ?
O3 C1 C2 C3 176.0(5) . . . . ?
C1 C2 C3 C4 -1.1(10) . . . . ?
C2 C3 C4 C5 2.2(12) . . . . ?
C3 C4 C5 C6 -1.9(12) . . . . ?
C2 C1 C6 C5 0.5(8) . . . . ?
O3 C1 C6 C5 -175.8(5) . . . . ?
C4 C5 C6 C1 0.6(11) . . . . ?
P1 O2 C7 C8 90.8(5) . . . . ?
P1 O2 C7 C12 -95.6(4) . . . . ?
C12 C7 C8 C9 1.1(8) . . . . ?
O2 C7 C8 C9 174.5(5) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C10 C11 C12 C7 0.3(8) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
O2 C7 C12 C11 -174.4(4) . . . . ?
C14 N1 C13 C20 -83.5(5) . . . . ?
C14 N1 C13 P1 153.0(3) . . . . ?
O1 P1 C13 N1 57.3(3) . . . . ?
O3 P1 C13 N1 -176.1(3) . . . . ?
O2 P1 C13 N1 -71.8(3) . . . . ?
O1 P1 C13 C20 -69.1(3) . . . . ?
O3 P1 C13 C20 57.4(3) . . . . ?
O2 P1 C13 C20 161.7(3) . . . . ?
C13 N1 C14 C19 -175.0(4) . . . . ?
C13 N1 C14 C15 4.5(6) . . . . ?
N1 C14 C15 C16 -178.8(4) . . . . ?
C19 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 -0.9(9) . . . . ?
C16 C17 C18 C19 0.5(9) . . . . ?
C17 C18 C19 C14 0.6(7) . . . . ?
N1 C14 C19 C18 178.3(4) . . . . ?
C15 C14 C19 C18 -1.2(6) . . . . ?
N1 C13 C20 C21 -51.3(5) . . . . ?
P1 C13 C20 C21 70.2(4) . . . . ?
N1 C13 C20 C25 130.7(4) . . . . ?
P1 C13 C20 C25 -107.8(4) . . . . ?
C25 C20 C21 C22 0.5(6) . . . . ?
C13 C20 C21 C22 -177.5(4) . . . . ?
C20 C21 C22 C23 -2.0(7) . . . . ?
C21 C22 C23 C24 2.2(8) . . . . ?
C21 C22 C23 C26 178.9(5) . . . . ?
C22 C23 C24 C25 -1.0(9) . . . . ?
C26 C23 C24 C25 -177.6(6) . . . . ?
C23 C24 C25 C20 -0.5(9) . . . . ?
C21 C20 C25 C24 0.7(7) . . . . ?
C13 C20 C25 C24 178.8(5) . . . . ?
P2 O5 C27 C28 80.2(5) . . . . ?
P2 O5 C27 C32 -103.4(5) . . . . ?
C32 C27 C28 C29 -0.5(9) . . . . ?
O5 C27 C28 C29 175.8(6) . . . . ?
C27 C28 C29 C30 2.9(11) . . . . ?
C28 C29 C30 C31 -5.1(12) . . . . ?
C29 C30 C31 C32 4.7(11) . . . . ?
C28 C27 C32 C31 0.2(9) . . . . ?
O5 C27 C32 C31 -176.2(5) . . . . ?
C30 C31 C32 C27 -2.3(10) . . . . ?
P2 O6 C33 C38 -123.4(4) . . . . ?
P2 O6 C33 C34 60.2(5) . . . . ?
C38 C33 C34 C35 1.6(8) . . . . ?
O6 C33 C34 C35 178.0(5) . . . . ?
C33 C34 C35 C36 1.6(9) . . . . ?
C34 C35 C36 C37 -4.9(10) . . . . ?
C35 C36 C37 C38 5.0(10) . . . . ?
C34 C33 C38 C37 -1.5(8) . . . . ?
O6 C33 C38 C37 -177.9(5) . . . . ?
C36 C37 C38 C33 -1.8(9) . . . . ?
C47 N2 C39 C40 83.5(5) . . . . ?
C47 N2 C39 P2 -154.5(3) . . . . ?
O4 P2 C39 N2 -67.0(3) . . . . ?
O5 P2 C39 N2 56.2(3) . . . . ?
O6 P2 C39 N2 167.8(3) . . . . ?
O4 P2 C39 C40 59.2(3) . . . . ?
O5 P2 C39 C40 -177.7(3) . . . . ?
O6 P2 C39 C40 -66.1(3) . . . . ?
N2 C39 C40 C45 30.5(5) . . . . ?
P2 C39 C40 C45 -90.7(4) . . . . ?
N2 C39 C40 C41 -150.1(4) . . . . ?
P2 C39 C40 C41 88.7(4) . . . . ?
C45 C40 C41 C42 1.6(6) . . . . ?
C39 C40 C41 C42 -177.9(3) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C41 C42 C43 C44 0.0(7) . . . . ?
C41 C42 C43 C46 -178.6(5) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
C46 C43 C44 C45 179.4(5) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
C39 C40 C45 C44 178.6(4) . . . . ?
C43 C44 C45 C40 -0.3(7) . . . . ?
C39 N2 C47 C48 175.2(4) . . . . ?
C39 N2 C47 C52 -2.2(7) . . . . ?
N2 C47 C48 C49 -177.5(5) . . . . ?
C52 C47 C48 C49 0.0(8) . . . . ?
C47 C48 C49 C50 -2.1(11) . . . . ?
C48 C49 C50 C51 2.3(12) . . . . ?
C49 C50 C51 C52 -0.4(11) . . . . ?
C50 C51 C52 C47 -1.6(9) . . . . ?
C48 C47 C52 C51 1.8(8) . . . . ?
N2 C47 C52 C51 179.2(5) . . . . ?

_refine_diff_density_max         2.367
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.143



####################################################################### 
# 
# 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_10056
_database_code_depnum_ccdc_archive 'CCDC 2035017'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N2 O P'
_chemical_formula_weight         408.42

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2668(7)
_cell_length_b                   9.9885(6)
_cell_length_c                   12.8946(7)
_cell_angle_alpha                102.481(5)
_cell_angle_beta                 93.899(5)
_cell_angle_gamma                112.376(6)
_cell_volume                     1062.56(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3132
_cell_measurement_theta_min      2.4100
_cell_measurement_theta_max      27.8830

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.149
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7889
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         29.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4867
_reflns_number_gt                3750
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0547P)²+0.4086P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4867
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.02541(6) -0.12770(5) 0.63818(4) 0.03905(16) Uani 1 1 d . . . . .
O1 O -0.10647(19) -0.14774(17) 0.55664(11) 0.0535(4) Uani 1 1 d . . . . .
N1 N 0.1956(2) 0.17066(17) 0.67442(13) 0.0418(4) Uani 1 1 d . . . . .
H1 H 0.201688 0.141620 0.607648 0.050 Uiso 1 1 calc R U . . .
N2 N -0.5484(3) 0.1066(3) 0.91484(18) 0.0727(6) Uani 1 1 d . . . . .
C5 C 0.4073(3) 0.6283(2) 0.8300(2) 0.0541(6) Uani 1 1 d . . . . .
H5 H 0.453226 0.730463 0.863948 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3937(4) -0.2617(3) 0.4825(2) 0.0687(8) Uani 1 1 d . . . . .
H18 H 0.465911 -0.292982 0.449649 0.082 Uiso 1 1 calc R U . . .
C4 C 0.3730(3) 0.5253(2) 0.88935(18) 0.0482(5) Uani 1 1 d . . . . .
H4 H 0.397225 0.558077 0.964100 0.058 Uiso 1 1 calc R U . . .
C19 C 0.4465(3) -0.1323(3) 0.5638(2) 0.0641(7) Uani 1 1 d . . . . .
H19 H 0.554623 -0.075890 0.586245 0.077 Uiso 1 1 calc R U . . .
C21 C -0.0356(2) -0.2487(2) 0.72604(16) 0.0398(4) Uani 1 1 d . . . . .
C2 C 0.2663(2) 0.3223(2) 0.72816(15) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.1119(2) 0.0619(2) 0.73077(15) 0.0370(4) Uani 1 1 d . . . . .
H1A H 0.187833 0.063899 0.788462 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3042(2) 0.4277(2) 0.66841(17) 0.0453(5) Uani 1 1 d . . . . .
H7 H 0.282952 0.396110 0.593564 0.054 Uiso 1 1 calc R U . . .
C8 C -0.0228(2) 0.0860(2) 0.77971(15) 0.0379(4) Uani 1 1 d . . . . .
C16 C 0.1282(3) -0.3002(2) 0.49817(18) 0.0564(6) Uani 1 1 d . . . . .
H16 H 0.020444 -0.358290 0.475798 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3730(3) 0.5789(2) 0.7195(2) 0.0545(6) Uani 1 1 d . . . . .
H6 H 0.396454 0.648399 0.678708 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3397(3) -0.0851(2) 0.61280(19) 0.0528(5) Uani 1 1 d . . . . .
H20 H 0.376220 0.003271 0.667686 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3031(2) 0.3737(2) 0.84003(16) 0.0433(5) Uani 1 1 d . . . . .
H3 H 0.280353 0.305239 0.881678 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0245(4) -0.3708(3) 0.8535(2) 0.0701(7) Uani 1 1 d . . . . .
H23 H 0.098175 -0.390454 0.893231 0.084 Uiso 1 1 calc R U . . .
C12 C -0.2419(3) 0.1572(3) 0.76832(19) 0.0538(6) Uani 1 1 d . . . . .
H12 H -0.299062 0.199635 0.734834 0.065 Uiso 1 1 calc R U . . .
C15 C 0.1792(3) -0.1688(2) 0.58047(15) 0.0428(5) Uani 1 1 d . . . . .
C9 C -0.0669(3) 0.0411(2) 0.87135(16) 0.0467(5) Uani 1 1 d . . . . .
H9 H -0.005781 0.004827 0.907744 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1113(3) 0.1456(2) 0.72946(18) 0.0488(5) Uani 1 1 d . . . . .
H13 H -0.082279 0.178229 0.668682 0.059 Uiso 1 1 calc R U . . .
C10 C -0.1989(3) 0.0490(3) 0.90943(17) 0.0525(5) Uani 1 1 d . . . . .
H10 H -0.228127 0.016141 0.970102 0.063 Uiso 1 1 calc R U . . .
C24 C -0.1317(4) -0.4326(3) 0.8624(2) 0.0692(7) Uani 1 1 d . . . . .
H24 H -0.164112 -0.493703 0.908880 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2351(4) -0.3450(3) 0.4497(2) 0.0696(8) Uani 1 1 d . . . . .
H17 H 0.199536 -0.432639 0.394159 0.084 Uiso 1 1 calc R U . . .
C25 C -0.2406(3) -0.4055(3) 0.8036(2) 0.0671(7) Uani 1 1 d . . . . .
H25 H -0.346975 -0.449005 0.809635 0.081 Uiso 1 1 calc R U . . .
C22 C 0.0726(3) -0.2789(3) 0.78519(19) 0.0550(6) Uani 1 1 d . . . . .
H22 H 0.179012 -0.236885 0.779035 0.066 Uiso 1 1 calc R U . . .
C14 C -0.4320(3) 0.1073(3) 0.89152(19) 0.0555(6) Uani 1 1 d . . . . .
C11 C -0.2882(3) 0.1059(2) 0.85723(17) 0.0468(5) Uani 1 1 d . . . . .
C26 C -0.1935(3) -0.3135(3) 0.7351(2) 0.0537(6) Uani 1 1 d . . . . .
H26 H -0.268110 -0.295171 0.695211 0.064 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4789(15) . ?
P1 C15 1.792(2) . ?
P1 C21 1.795(2) . ?
P1 C1 1.8417(19) . ?
N1 C2 1.391(2) . ?
N1 C1 1.444(2) . ?
N1 H1 0.8600 . ?
N2 C14 1.137(3) . ?
C5 C4 1.367(3) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9300 . ?
C18 C17 1.365(4) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C4 C3 1.378(3) . ?
C4 H4 0.9300 . ?
C19 C20 1.382(3) . ?
C19 H19 0.9300 . ?
C21 C22 1.379(3) . ?
C21 C26 1.382(3) . ?
C2 C7 1.390(3) . ?
C2 C3 1.393(3) . ?
C1 C8 1.512(3) . ?
C1 H1A 0.9800 . ?
C7 C6 1.379(3) . ?
C7 H7 0.9300 . ?
C8 C13 1.384(3) . ?
C8 C9 1.386(3) . ?
C16 C17 1.368(4) . ?
C16 C15 1.389(3) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C20 C15 1.380(3) . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C23 C24 1.365(4) . ?
C23 C22 1.382(3) . ?
C23 H23 0.9300 . ?
C12 C13 1.376(3) . ?
C12 C11 1.384(3) . ?
C12 H12 0.9300 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C13 H13 0.9300 . ?
C10 C11 1.382(3) . ?
C10 H10 0.9300 . ?
C24 C25 1.364(4) . ?
C24 H24 0.9300 . ?
C17 H17 0.9300 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C22 H22 0.9300 . ?
C14 C11 1.436(3) . ?
C26 H26 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
O1 P1 C15 113.23(9) . . ?
O1 P1 C21 112.96(9) . . ?
C15 P1 C21 104.72(9) . . ?
O1 P1 C1 112.30(9) . . ?
C15 P1 C1 109.28(9) . . ?
C21 P1 C1 103.67(8) . . ?
C2 N1 C1 119.97(15) . . ?
C2 N1 H1 120.0 . . ?
C1 N1 H1 120.0 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C22 C21 C26 118.9(2) . . ?
C22 C21 P1 121.20(16) . . ?
C26 C21 P1 119.87(17) . . ?
C7 C2 N1 119.04(17) . . ?
C7 C2 C3 118.25(18) . . ?
N1 C2 C3 122.70(17) . . ?
N1 C1 C8 115.07(15) . . ?
N1 C1 P1 110.12(12) . . ?
C8 C1 P1 106.31(12) . . ?
N1 C1 H1A 108.4 . . ?
C8 C1 H1A 108.4 . . ?
P1 C1 H1A 108.4 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C13 C8 C9 118.42(19) . . ?
C13 C8 C1 120.14(17) . . ?
C9 C8 C1 121.32(17) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C15 C20 C19 120.2(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C4 C3 C2 120.41(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 P1 125.97(16) . . ?
C16 C15 P1 115.37(18) . . ?
C10 C9 C8 121.28(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C12 C13 C8 120.78(19) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
N2 C14 C11 177.5(3) . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 C14 120.8(2) . . ?
C12 C11 C14 119.4(2) . . ?
C21 C26 C25 120.0(2) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C5 C4 C3 -0.8(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
O1 P1 C21 C22 160.97(17) . . . . ?
C15 P1 C21 C22 37.3(2) . . . . ?
C1 P1 C21 C22 -77.22(19) . . . . ?
O1 P1 C21 C26 -19.0(2) . . . . ?
C15 P1 C21 C26 -142.68(17) . . . . ?
C1 P1 C21 C26 102.79(18) . . . . ?
C1 N1 C2 C7 -160.97(18) . . . . ?
C1 N1 C2 C3 19.9(3) . . . . ?
C2 N1 C1 C8 57.9(2) . . . . ?
C2 N1 C1 P1 177.98(14) . . . . ?
O1 P1 C1 N1 -69.41(16) . . . . ?
C15 P1 C1 N1 57.11(16) . . . . ?
C21 P1 C1 N1 168.34(13) . . . . ?
O1 P1 C1 C8 55.85(15) . . . . ?
C15 P1 C1 C8 -177.63(12) . . . . ?
C21 P1 C1 C8 -66.40(14) . . . . ?
N1 C2 C7 C6 179.37(19) . . . . ?
C3 C2 C7 C6 -1.5(3) . . . . ?
N1 C1 C8 C13 33.3(2) . . . . ?
P1 C1 C8 C13 -88.92(19) . . . . ?
N1 C1 C8 C9 -150.78(18) . . . . ?
P1 C1 C8 C9 87.05(19) . . . . ?
C4 C5 C6 C7 0.3(4) . . . . ?
C2 C7 C6 C5 0.8(4) . . . . ?
C18 C19 C20 C15 0.4(4) . . . . ?
C5 C4 C3 C2 0.2(3) . . . . ?
C7 C2 C3 C4 0.9(3) . . . . ?
N1 C2 C3 C4 -179.91(19) . . . . ?
C19 C20 C15 C16 -0.1(3) . . . . ?
C19 C20 C15 P1 177.64(17) . . . . ?
C17 C16 C15 C20 -0.5(3) . . . . ?
C17 C16 C15 P1 -178.45(19) . . . . ?
O1 P1 C15 C20 136.45(19) . . . . ?
C21 P1 C15 C20 -100.1(2) . . . . ?
C1 P1 C15 C20 10.5(2) . . . . ?
O1 P1 C15 C16 -45.75(18) . . . . ?
C21 P1 C15 C16 77.72(17) . . . . ?
C1 P1 C15 C16 -171.74(15) . . . . ?
C13 C8 C9 C10 2.8(3) . . . . ?
C1 C8 C9 C10 -173.29(19) . . . . ?
C11 C12 C13 C8 -1.5(3) . . . . ?
C9 C8 C13 C12 -1.3(3) . . . . ?
C1 C8 C13 C12 174.83(19) . . . . ?
C8 C9 C10 C11 -1.5(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C19 C18 C17 C16 -0.4(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C26 C21 C22 C23 -0.8(3) . . . . ?
P1 C21 C22 C23 179.2(2) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C9 C10 C11 C14 176.3(2) . . . . ?
C13 C12 C11 C10 2.8(3) . . . . ?
C13 C12 C11 C14 -174.9(2) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
P1 C21 C26 C25 -179.31(18) . . . . ?
C24 C25 C26 C21 0.0(4) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.045



####################################################################### 
# 
# 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_SN3
_database_code_depnum_ccdc_archive 'CCDC 2035018'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 N O3 P'
_chemical_formula_sum            'C28 H28 N O3 P'
_chemical_formula_weight         457.48

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7629(15)
_cell_length_b                   11.3046(16)
_cell_length_c                   11.5299(16)
_cell_angle_alpha                90.972(11)
_cell_angle_beta                 103.876(12)
_cell_angle_gamma                113.970(14)
_cell_volume                     1234.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3176
_cell_measurement_theta_min      3.493
_cell_measurement_theta_max      24.998

_exptl_crystal_description       boloc
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             484
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7902
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.493
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4255
_reflns_number_gt                3176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0798P)²+2.1161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4255
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1794
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.30775(10) 0.40869(9) 0.60945(8) 0.0417(3) Uani 1 1 d . . . . .
O3 O 0.1947(3) 0.2851(2) 0.6461(2) 0.0460(6) Uani 1 1 d . . . . .
O1 O 0.3311(3) 0.3947(3) 0.4919(2) 0.0575(7) Uani 1 1 d . . . . .
O2 O 0.2558(3) 0.5207(3) 0.6152(2) 0.0522(7) Uani 1 1 d . . . . .
N1 N 0.5694(3) 0.5673(3) 0.7261(3) 0.0405(7) Uani 1 1 d . . . . .
H1A H 0.5604 0.5990 0.6589 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5024(3) 0.3287(3) 0.7448(3) 0.0376(8) Uani 1 1 d . . . . .
C1 C 0.4599(3) 0.4421(3) 0.7376(3) 0.0356(8) Uani 1 1 d . . . . .
H1 H 0.4331 0.4529 0.8112 0.043 Uiso 1 1 calc R U . . .
C11 C 0.6886(4) 0.6369(3) 0.8221(3) 0.0389(8) Uani 1 1 d . . . . .
C23 C 0.0571(4) 0.2026(3) 0.5755(3) 0.0401(8) Uani 1 1 d . . . . .
C5 C 0.5864(4) 0.1229(4) 0.7638(3) 0.0460(9) Uani 1 1 d . . . . .
C17 C 0.2013(4) 0.5459(4) 0.7090(4) 0.0496(10) Uani 1 1 d . . . . .
C16 C 0.8030(4) 0.7406(3) 0.7984(4) 0.0457(9) Uani 1 1 d . . . . .
H16 H 0.8007 0.7577 0.7194 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6968(4) 0.6120(4) 0.9412(3) 0.0511(10) Uani 1 1 d . . . . .
H12 H 0.6228 0.5431 0.9591 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4511(4) 0.2326(4) 0.8162(3) 0.0466(9) Uani 1 1 d . . . . .
H3 H 0.3885 0.2359 0.8581 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4935(4) 0.1306(4) 0.8250(4) 0.0512(10) Uani 1 1 d . . . . .
H4 H 0.4584 0.0666 0.8730 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5911(4) 0.3185(4) 0.6801(4) 0.0516(10) Uani 1 1 d . . . . .
H7 H 0.6231 0.3799 0.6289 0.062 Uiso 1 1 calc R U . . .
C24 C -0.0014(4) 0.2278(4) 0.4642(4) 0.0541(10) Uani 1 1 d . . . . .
H24 H 0.0488 0.3006 0.4310 0.065 Uiso 1 1 calc R U . . .
C15 C 0.9193(4) 0.8175(4) 0.8910(4) 0.0598(11) Uani 1 1 d . . . . .
H15 H 0.9945 0.8859 0.8740 0.072 Uiso 1 1 calc R U . . .
C14 C 0.9250(4) 0.7935(4) 1.0093(4) 0.0610(11) Uani 1 1 d . . . . .
H14 H 1.0022 0.8470 1.0717 0.073 Uiso 1 1 calc R U . . .
C28 C -0.0147(4) 0.0948(4) 0.6254(4) 0.0475(9) Uani 1 1 d . . . . .
H28 H 0.0273 0.0795 0.7005 0.057 Uiso 1 1 calc R U . . .
C13 C 0.8153(5) 0.6899(4) 1.0332(4) 0.0592(11) Uani 1 1 d . . . . .
H13 H 0.8203 0.6715 1.1121 0.071 Uiso 1 1 calc R U . . .
C6 C 0.6329(4) 0.2168(4) 0.6912(4) 0.0560(10) Uani 1 1 d . . . . .
H6 H 0.6941 0.2125 0.6482 0.067 Uiso 1 1 calc R U . . .
C8 C 0.6341(5) 0.0118(4) 0.7738(4) 0.0560(10) Uani 1 1 d . . . . .
H8 H 0.7274 0.0452 0.7587 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2926(5) 0.6232(4) 0.8136(4) 0.0619(12) Uani 1 1 d . . . . .
H22 H 0.3897 0.6567 0.8248 0.074 Uiso 1 1 calc R U . . .
C18 C 0.0578(5) 0.4961(5) 0.6894(5) 0.0678(13) Uani 1 1 d . . . . .
H18 H -0.0026 0.4438 0.6180 0.081 Uiso 1 1 calc R U . . .
C26 C -0.2127(5) 0.0318(5) 0.4510(4) 0.0648(12) Uani 1 1 d . . . . .
H26 H -0.3039 -0.0259 0.4089 0.078 Uiso 1 1 calc R U . . .
C27 C -0.1509(4) 0.0087(4) 0.5623(4) 0.0618(12) Uani 1 1 d . . . . .
H27 H -0.2005 -0.0646 0.5953 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5336(5) -0.1017(4) 0.6742(5) 0.0668(13) Uani 1 1 d . . . . .
H9A H 0.5651 -0.1701 0.6791 0.100 Uiso 1 1 calc R U . . .
H9B H 0.5330 -0.0712 0.5969 0.100 Uiso 1 1 calc R U . . .
H9C H 0.4399 -0.1346 0.6843 0.100 Uiso 1 1 calc R U . . .
C25 C -0.1391(5) 0.1400(5) 0.4027(4) 0.0667(12) Uani 1 1 d . . . . .
H25 H -0.1814 0.1554 0.3278 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2380(6) 0.6507(5) 0.9020(5) 0.0803(15) Uani 1 1 d . . . . .
H21 H 0.2984 0.7020 0.9739 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6493(6) -0.0332(5) 0.8966(4) 0.0802(15) Uani 1 1 d . . . . .
H10A H 0.7063 0.0409 0.9571 0.120 Uiso 1 1 calc R U . . .
H10B H 0.6935 -0.0922 0.9009 0.120 Uiso 1 1 calc R U . . .
H10C H 0.5576 -0.0771 0.9101 0.120 Uiso 1 1 calc R U . . .
C20 C 0.0940(7) 0.6020(5) 0.8838(6) 0.0860(16) Uani 1 1 d . . . . .
H20 H 0.0573 0.6211 0.9431 0.103 Uiso 1 1 calc R U . . .
C19 C 0.0050(6) 0.5257(6) 0.7787(6) 0.0867(17) Uani 1 1 d . . . . .
H19 H -0.0922 0.4932 0.7670 0.104 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.454(3) . ?
P1 O3 1.580(3) . ?
P1 O2 1.584(3) . ?
P1 C1 1.824(3) . ?
O3 C23 1.414(4) . ?
O2 C17 1.422(5) . ?
N1 C11 1.399(4) . ?
N1 C1 1.461(4) . ?
N1 H1A 0.8600 . ?
C2 C7 1.383(5) . ?
C2 C3 1.387(5) . ?
C2 C1 1.524(5) . ?
C1 H1 0.9800 . ?
C11 C12 1.396(5) . ?
C11 C16 1.402(5) . ?
C23 C28 1.373(5) . ?
C23 C24 1.376(5) . ?
C5 C6 1.370(6) . ?
C5 C4 1.383(5) . ?
C5 C8 1.534(5) . ?
C17 C18 1.370(6) . ?
C17 C22 1.372(6) . ?
C16 C15 1.381(6) . ?
C16 H16 0.9300 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9300 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 C6 1.392(5) . ?
C7 H7 0.9300 . ?
C24 C25 1.400(6) . ?
C24 H24 0.9300 . ?
C15 C14 1.386(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.373(6) . ?
C14 H14 0.9300 . ?
C28 C27 1.389(6) . ?
C28 H28 0.9300 . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C8 C10 1.507(6) . ?
C8 C9 1.537(6) . ?
C8 H8 0.9800 . ?
C22 C21 1.380(7) . ?
C22 H22 0.9300 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9300 . ?
C26 C25 1.372(7) . ?
C26 C27 1.378(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C25 H25 0.9300 . ?
C21 C20 1.377(8) . ?
C21 H21 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C20 C19 1.366(8) . ?
C20 H20 0.9300 . ?
C19 H19 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
O1 P1 O3 117.09(16) . . ?
O1 P1 O2 109.06(16) . . ?
O3 P1 O2 105.83(14) . . ?
O1 P1 C1 115.18(17) . . ?
O3 P1 C1 99.65(14) . . ?
O2 P1 C1 109.31(15) . . ?
C23 O3 P1 127.5(2) . . ?
C17 O2 P1 123.9(2) . . ?
C11 N1 C1 121.5(3) . . ?
C11 N1 H1A 119.3 . . ?
C1 N1 H1A 119.3 . . ?
C7 C2 C3 118.7(3) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 120.2(3) . . ?
N1 C1 C2 115.3(3) . . ?
N1 C1 P1 106.3(2) . . ?
C2 C1 P1 111.2(2) . . ?
N1 C1 H1 107.9 . . ?
C2 C1 H1 107.9 . . ?
P1 C1 H1 107.9 . . ?
C12 C11 N1 123.3(3) . . ?
C12 C11 C16 118.2(3) . . ?
N1 C11 C16 118.4(3) . . ?
C28 C23 C24 122.0(3) . . ?
C28 C23 O3 115.4(3) . . ?
C24 C23 O3 122.6(3) . . ?
C6 C5 C4 117.7(4) . . ?
C6 C5 C8 120.6(4) . . ?
C4 C5 C8 121.7(3) . . ?
C18 C17 C22 121.9(4) . . ?
C18 C17 O2 118.4(4) . . ?
C22 C17 O2 119.6(4) . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C23 C24 C25 117.7(4) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C23 C28 C27 119.2(4) . . ?
C23 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C10 C8 C5 113.7(4) . . ?
C10 C8 C9 111.7(4) . . ?
C5 C8 C9 109.5(3) . . ?
C10 C8 H8 107.2 . . ?
C5 C8 H8 107.2 . . ?
C9 C8 H8 107.2 . . ?
C17 C22 C21 119.0(5) . . ?
C17 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C17 C18 C19 118.3(5) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C25 C26 C27 119.7(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.067



####################################################################### 
# 
# 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_6916
_database_code_depnum_ccdc_archive 'CCDC 2035016'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H48 Cl In N2 O2'
_chemical_formula_sum            'C34 H48 Cl In N2 O2'
_chemical_formula_weight         667.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.7513(3)
_cell_length_b                   28.9206(8)
_cell_length_c                   11.1932(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.634(3)
_cell_angle_gamma                90
_cell_volume                     3396.08(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4713
_cell_measurement_theta_min      2.9660
_cell_measurement_theta_max      28.9538

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15351
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         29.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7774
_reflns_number_gt                5542
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+0.6010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7774
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
In1 In 0.58203(2) 0.13360(2) 0.32492(2) 0.03303(8) Uani 1 1 d . . . . .
Cl44 Cl 0.49284(10) 0.14070(4) 0.50045(9) 0.0626(3) Uani 1 1 d . . . . .
O1 O 0.4463(2) 0.08363(8) 0.2463(2) 0.0477(6) Uani 1 1 d . . . . .
O2 O 0.7298(2) 0.18159(8) 0.3832(2) 0.0478(6) Uani 1 1 d . . . . .
N1 N 0.7210(2) 0.07733(9) 0.3581(2) 0.0339(6) Uani 1 1 d . . . . .
N2 N 0.5265(2) 0.17623(9) 0.1603(2) 0.0342(6) Uani 1 1 d . . . . .
C1 C 0.6858(3) 0.03403(12) 0.3689(3) 0.0417(8) Uani 1 1 d . . . . .
C2 C 0.5583(3) 0.01876(12) 0.3426(3) 0.0485(9) Uani 1 1 d . . . . .
H2 H 0.5455 -0.0112 0.3676 0.058 Uiso 1 1 calc R U . . .
C3 C 0.4511(3) 0.04178(13) 0.2856(3) 0.0439(9) Uani 1 1 d . . . . .
C4 C 0.3252(3) 0.01731(14) 0.2584(4) 0.0719(13) Uani 1 1 d . . . . .
H4A H 0.2698 0.0311 0.3051 0.108 Uiso 1 1 calc R U . . .
H4B H 0.3378 -0.0147 0.2799 0.108 Uiso 1 1 calc R U . . .
H4C H 0.2872 0.0199 0.1726 0.108 Uiso 1 1 calc R U . . .
C5 C 0.7849(4) -0.00294(12) 0.4097(4) 0.0678(12) Uani 1 1 d . . . . .
H5A H 0.7745 -0.0270 0.3492 0.102 Uiso 1 1 calc R U . . .
H5B H 0.7749 -0.0157 0.4863 0.102 Uiso 1 1 calc R U . . .
H5C H 0.8684 0.0103 0.4198 0.102 Uiso 1 1 calc R U . . .
C6 C 0.5987(3) 0.20930(12) 0.1291(3) 0.0441(9) Uani 1 1 d . . . . .
C7 C 0.7152(3) 0.22435(13) 0.2027(4) 0.0539(10) Uani 1 1 d . . . . .
H7 H 0.7595 0.2459 0.1664 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7726(3) 0.21202(12) 0.3191(4) 0.0462(9) Uani 1 1 d . . . . .
C9 C 0.8934(3) 0.23581(15) 0.3855(4) 0.0755(14) Uani 1 1 d . . . . .
H9A H 0.8770 0.2524 0.4547 0.113 Uiso 1 1 calc R U . . .
H9B H 0.9215 0.2570 0.3308 0.113 Uiso 1 1 calc R U . . .
H9C H 0.9585 0.2131 0.4130 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5567(4) 0.23346(14) 0.0072(4) 0.0732(14) Uani 1 1 d . . . . .
H10A H 0.6216 0.2302 -0.0391 0.110 Uiso 1 1 calc R U . . .
H10B H 0.5432 0.2657 0.0206 0.110 Uiso 1 1 calc R U . . .
H10C H 0.4788 0.2199 -0.0373 0.110 Uiso 1 1 calc R U . . .
C11 C 0.8559(3) 0.08849(11) 0.3824(3) 0.0391(8) Uani 1 1 d . . . . .
C12 C 0.9197(3) 0.09917(12) 0.5019(3) 0.0444(9) Uani 1 1 d . . . . .
C13 C 1.0483(3) 0.11078(13) 0.5210(4) 0.0566(11) Uani 1 1 d . . . . .
H13 H 1.0931 0.1178 0.5998 0.068 Uiso 1 1 calc R U . . .
C14 C 1.1104(3) 0.11214(14) 0.4260(4) 0.0640(12) Uani 1 1 d . . . . .
H14 H 1.1966 0.1195 0.4409 0.077 Uiso 1 1 calc R U . . .
C15 C 1.0449(4) 0.10254(14) 0.3092(4) 0.0645(12) Uani 1 1 d . . . . .
H15 H 1.0872 0.1039 0.2451 0.077 Uiso 1 1 calc R U . . .
C16 C 0.9163(3) 0.09084(12) 0.2848(3) 0.0477(9) Uani 1 1 d . . . . .
C17 C 0.8465(4) 0.08065(15) 0.1538(4) 0.0617(11) Uani 1 1 d . . . . .
H17 H 0.7556 0.0779 0.1532 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8618(4) 0.11965(17) 0.0663(4) 0.0883(15) Uani 1 1 d . . . . .
H18A H 0.8390 0.1485 0.0980 0.132 Uiso 1 1 calc R U . . .
H18B H 0.8073 0.1140 -0.0125 0.132 Uiso 1 1 calc R U . . .
H18C H 0.9489 0.1210 0.0583 0.132 Uiso 1 1 calc R U . . .
C19 C 0.8891(6) 0.03503(18) 0.1057(5) 0.131(2) Uani 1 1 d . . . . .
H19A H 0.9788 0.0363 0.1082 0.196 Uiso 1 1 calc R U . . .
H19B H 0.8433 0.0303 0.0229 0.196 Uiso 1 1 calc R U . . .
H19C H 0.8718 0.0100 0.1560 0.196 Uiso 1 1 calc R U . . .
C20 C 0.8570(3) 0.09848(13) 0.6110(3) 0.0513(10) Uani 1 1 d . . . . .
H20 H 0.7687 0.0882 0.5817 0.062 Uiso 1 1 calc R U . . .
C21 C 0.9228(3) 0.06419(14) 0.7089(4) 0.0678(12) Uani 1 1 d . . . . .
H21A H 0.9199 0.0338 0.6741 0.102 Uiso 1 1 calc R U . . .
H21B H 0.8797 0.0640 0.7756 0.102 Uiso 1 1 calc R U . . .
H21C H 1.0100 0.0733 0.7385 0.102 Uiso 1 1 calc R U . . .
C22 C 0.8532(4) 0.14676(14) 0.6670(4) 0.0748(13) Uani 1 1 d . . . . .
H22A H 0.9383 0.1587 0.6908 0.112 Uiso 1 1 calc R U . . .
H22B H 0.8164 0.1447 0.7376 0.112 Uiso 1 1 calc R U . . .
H22C H 0.8027 0.1670 0.6076 0.112 Uiso 1 1 calc R U . . .
C23 C 0.4019(3) 0.16752(11) 0.0822(3) 0.0344(7) Uani 1 1 d . . . . .
C24 C 0.2979(3) 0.19127(12) 0.1085(3) 0.0387(8) Uani 1 1 d . . . . .
C25 C 0.1773(3) 0.18117(14) 0.0378(3) 0.0550(10) Uani 1 1 d . . . . .
H25 H 0.1062 0.1964 0.0532 0.066 Uiso 1 1 calc R U . . .
C26 C 0.1627(4) 0.14895(15) -0.0544(4) 0.0631(12) Uani 1 1 d . . . . .
H26 H 0.0816 0.1424 -0.1003 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2656(4) 0.12651(14) -0.0797(4) 0.0594(11) Uani 1 1 d . . . . .
H27 H 0.2534 0.1051 -0.1433 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3879(3) 0.13496(12) -0.0124(3) 0.0440(8) Uani 1 1 d . . . . .
C29 C 0.5004(4) 0.11030(14) -0.0462(3) 0.0577(10) Uani 1 1 d . . . . .
H29 H 0.5779 0.1203 0.0116 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5155(5) 0.12257(18) -0.1745(4) 0.0940(16) Uani 1 1 d . . . . .
H30A H 0.4424 0.1118 -0.2334 0.141 Uiso 1 1 calc R U . . .
H30B H 0.5909 0.1081 -0.1897 0.141 Uiso 1 1 calc R U . . .
H30C H 0.5225 0.1555 -0.1814 0.141 Uiso 1 1 calc R U . . .
C31 C 0.4900(5) 0.05766(14) -0.0349(4) 0.0884(15) Uani 1 1 d . . . . .
H31A H 0.4826 0.0499 0.0467 0.133 Uiso 1 1 calc R U . . .
H31B H 0.5649 0.0433 -0.0517 0.133 Uiso 1 1 calc R U . . .
H31C H 0.4161 0.0468 -0.0925 0.133 Uiso 1 1 calc R U . . .
C32 C 0.3102(3) 0.22770(13) 0.2078(3) 0.0472(9) Uani 1 1 d . . . . .
H32 H 0.3989 0.2277 0.2539 0.057 Uiso 1 1 calc R U . . .
C33 C 0.2803(6) 0.27586(15) 0.1537(5) 0.112(2) Uani 1 1 d . . . . .
H33A H 0.3391 0.2835 0.1033 0.168 Uiso 1 1 calc R U . . .
H33B H 0.2880 0.2980 0.2187 0.168 Uiso 1 1 calc R U . . .
H33C H 0.1949 0.2764 0.1049 0.168 Uiso 1 1 calc R U . . .
C34 C 0.2267(5) 0.21876(16) 0.2965(4) 0.0903(15) Uani 1 1 d . . . . .
H34A H 0.1391 0.2180 0.2533 0.135 Uiso 1 1 calc R U . . .
H34B H 0.2383 0.2430 0.3566 0.135 Uiso 1 1 calc R U . . .
H34C H 0.2492 0.1896 0.3365 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.103(2) . ?
In1 O1 2.105(2) . ?
In1 N1 2.186(2) . ?
In1 N2 2.189(3) . ?
In1 Cl44 2.3762(10) . ?
O1 C3 1.285(4) . ?
O2 C8 1.283(4) . ?
N1 C1 1.321(4) . ?
N1 C11 1.453(4) . ?
N2 C6 1.325(4) . ?
N2 C23 1.453(4) . ?
C1 C2 1.408(4) . ?
C1 C5 1.508(4) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.498(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.409(5) . ?
C6 C10 1.511(5) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.513(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.389(5) . ?
C11 C12 1.398(5) . ?
C12 C13 1.393(4) . ?
C12 C20 1.519(5) . ?
C13 C14 1.375(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.523(5) . ?
C17 C18 1.526(5) . ?
C17 C19 1.532(6) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.532(5) . ?
C20 C22 1.535(5) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.398(4) . ?
C23 C28 1.400(4) . ?
C24 C25 1.394(4) . ?
C24 C32 1.516(5) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.522(5) . ?
C29 C30 1.522(5) . ?
C29 C31 1.534(5) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C34 1.500(5) . ?
C32 C33 1.525(5) . ?
C32 H32 0.9800 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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 In1 O1 172.09(10) . . ?
O2 In1 N1 89.81(9) . . ?
O1 In1 N1 86.88(9) . . ?
O2 In1 N2 86.45(9) . . ?
O1 In1 N2 89.90(9) . . ?
N1 In1 N2 127.81(9) . . ?
O2 In1 Cl44 95.76(7) . . ?
O1 In1 Cl44 92.09(7) . . ?
N1 In1 Cl44 107.96(7) . . ?
N2 In1 Cl44 124.21(7) . . ?
C3 O1 In1 122.1(2) . . ?
C8 O2 In1 128.2(2) . . ?
C1 N1 C11 119.2(3) . . ?
C1 N1 In1 121.5(2) . . ?
C11 N1 In1 118.9(2) . . ?
C6 N2 C23 118.8(3) . . ?
C6 N2 In1 124.1(2) . . ?
C23 N2 In1 117.06(18) . . ?
N1 C1 C2 124.3(3) . . ?
N1 C1 C5 120.1(3) . . ?
C2 C1 C5 115.6(3) . . ?
C3 C2 C1 129.0(3) . . ?
C3 C2 H2 115.5 . . ?
C1 C2 H2 115.5 . . ?
O1 C3 C2 125.9(3) . . ?
O1 C3 C4 114.1(3) . . ?
C2 C3 C4 119.9(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 124.5(3) . . ?
N2 C6 C10 119.7(3) . . ?
C7 C6 C10 115.9(3) . . ?
C8 C7 C6 129.6(3) . . ?
C8 C7 H7 115.2 . . ?
C6 C7 H7 115.2 . . ?
O2 C8 C7 124.9(3) . . ?
O2 C8 C9 114.3(3) . . ?
C7 C8 C9 120.8(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.7(3) . . ?
C16 C11 N1 118.9(3) . . ?
C12 C11 N1 119.3(3) . . ?
C13 C12 C11 117.6(3) . . ?
C13 C12 C20 118.7(3) . . ?
C11 C12 C20 123.7(3) . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C15 118.2(4) . . ?
C11 C16 C17 122.1(3) . . ?
C15 C16 C17 119.7(3) . . ?
C16 C17 C18 112.1(4) . . ?
C16 C17 C19 112.5(3) . . ?
C18 C17 C19 109.2(4) . . ?
C16 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C20 C21 111.5(3) . . ?
C12 C20 C22 111.9(3) . . ?
C21 C20 C22 110.2(3) . . ?
C12 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.1(3) . . ?
C24 C23 N2 117.6(3) . . ?
C28 C23 N2 120.3(3) . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 C32 118.9(3) . . ?
C23 C24 C32 123.4(3) . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 117.5(3) . . ?
C27 C28 C29 119.6(3) . . ?
C23 C28 C29 122.9(3) . . ?
C30 C29 C28 112.3(3) . . ?
C30 C29 C31 109.5(4) . . ?
C28 C29 C31 111.6(3) . . ?
C30 C29 H29 107.7 . . ?
C28 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C24 113.4(3) . . ?
C34 C32 C33 108.4(4) . . ?
C24 C32 C33 111.5(3) . . ?
C34 C32 H32 107.8 . . ?
C24 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C10 H10B Cl44 0.96 2.76 3.702(4) 166.7 4_565

_refine_diff_density_max         0.651
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_8467
_database_code_depnum_ccdc_archive 'CCDC 2035020'
loop_
_audit_author_name
_audit_author_address
'Tarun Kanti Panda'
;IIT Hyderabad
India
;
_audit_update_record             
;
2020-10-01 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H48 F3 In N2 O5 S, C4 H8 O'
_chemical_formula_sum            'C39 H56 F3 In N2 O6 S'
_chemical_formula_weight         852.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
In In -0.7276 1.3100 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6241(14)
_cell_length_b                   13.2478(16)
_cell_length_c                   16.0639(10)
_cell_angle_alpha                97.765(9)
_cell_angle_beta                 110.219(9)
_cell_angle_gamma                101.393(10)
_cell_volume                     2219.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    10064
_cell_measurement_theta_min      3.0867
_cell_measurement_theta_max      29.1383

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.634
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48130
_diffrn_reflns_av_unetI/netI     0.0960
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_max         29.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10793
_reflns_number_gt                6533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+0.1841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10793
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
In1 In 0.97306(3) 0.38764(2) 0.71179(2) 0.04764(13) Uani 1 1 d . . . . .
S1 S 0.89824(14) 0.60388(11) 0.78184(9) 0.0673(4) Uani 1 1 d . . . . .
F1 F 0.9940(5) 0.7436(3) 0.7080(3) 0.1277(15) Uani 1 1 d . . . . .
F2 F 0.8932(6) 0.7983(3) 0.7851(3) 0.169(2) Uani 1 1 d . . . . .
F3 F 0.7961(5) 0.6986(4) 0.6564(3) 0.1486(18) Uani 1 1 d . . . . .
O1 O 1.0738(3) 0.4467(3) 0.6367(2) 0.0651(9) Uani 1 1 d . . . . .
O2 O 0.8646(3) 0.3403(3) 0.7851(2) 0.0587(8) Uani 1 1 d . . . . .
O3 O 0.9063(4) 0.5281(3) 0.7095(2) 0.0797(11) Uani 1 1 d . . . . .
O4 O 1.0102(4) 0.6359(4) 0.8610(2) 0.1053(15) Uani 1 1 d . . . . .
O5 O 0.7827(4) 0.5820(4) 0.7950(3) 0.1056(15) Uani 1 1 d . . . . .
N1 N 0.8562(3) 0.2627(3) 0.5938(2) 0.0440(8) Uani 1 1 d . . . . .
N2 N 1.1433(3) 0.3924(3) 0.8236(2) 0.0482(9) Uani 1 1 d . . . . .
C1 C 1.0722(5) 0.3987(4) 0.5625(3) 0.0618(13) Uani 1 1 d . . . . .
C2 C 0.9893(5) 0.3060(5) 0.5091(3) 0.0741(16) Uani 1 1 d . . . . .
H2 H 1.003530 0.279744 0.457891 0.089 Uiso 1 1 calc R U . . .
C3 C 0.8842(5) 0.2439(4) 0.5209(3) 0.0623(13) Uani 1 1 d . . . . .
C4 C 1.1759(6) 0.4533(6) 0.5350(4) 0.099(2) Uani 1 1 d . . . . .
H4A H 1.186913 0.528254 0.548898 0.149 Uiso 1 1 calc R U . . .
H4B H 1.152784 0.429112 0.470920 0.149 Uiso 1 1 calc R U . . .
H4C H 1.253957 0.437313 0.567855 0.149 Uiso 1 1 calc R U . . .
C5 C 0.7987(6) 0.1513(5) 0.4423(4) 0.096(2) Uani 1 1 d . . . . .
H5A H 0.754239 0.099329 0.464409 0.144 Uiso 1 1 calc R U . . .
H5B H 0.849596 0.120543 0.415651 0.144 Uiso 1 1 calc R U . . .
H5C H 0.738537 0.175793 0.397195 0.144 Uiso 1 1 calc R U . . .
C6 C 0.7407(4) 0.1977(3) 0.5966(3) 0.0491(10) Uani 1 1 d . . . . .
C7 C 0.6292(4) 0.2321(4) 0.5658(3) 0.0567(12) Uani 1 1 d . . . . .
C8 C 0.5224(5) 0.1733(5) 0.5740(4) 0.0747(15) Uani 1 1 d . . . . .
H8 H 0.447146 0.193541 0.552969 0.090 Uiso 1 1 calc R U . . .
C9 C 0.5232(6) 0.0875(5) 0.6115(5) 0.0915(19) Uani 1 1 d . . . . .
H9 H 0.450676 0.050526 0.617424 0.110 Uiso 1 1 calc R U . . .
C10 C 0.6341(6) 0.0565(5) 0.6404(4) 0.0870(18) Uani 1 1 d . . . . .
H10 H 0.634911 -0.002917 0.665237 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7444(5) 0.1104(4) 0.6341(3) 0.0651(13) Uani 1 1 d . . . . .
C12 C 0.8651(6) 0.0710(4) 0.6664(4) 0.0795(16) Uani 1 1 d . . . . .
H12 H 0.932315 0.120601 0.657738 0.095 Uiso 1 1 calc R U . . .
C13 C 0.8445(7) -0.0369(5) 0.6082(5) 0.112(2) Uani 1 1 d . . . . .
H13A H 0.786595 -0.089143 0.620774 0.168 Uiso 1 1 calc R U . . .
H13B H 0.924289 -0.054604 0.622020 0.168 Uiso 1 1 calc R U . . .
H13C H 0.809771 -0.034851 0.545013 0.168 Uiso 1 1 calc R U . . .
C14 C 0.9092(8) 0.0711(6) 0.7664(5) 0.116(2) Uani 1 1 d . . . . .
H14A H 0.931581 0.142071 0.800877 0.173 Uiso 1 1 calc R U . . .
H14B H 0.982020 0.043039 0.783851 0.173 Uiso 1 1 calc R U . . .
H14C H 0.842125 0.028252 0.778156 0.173 Uiso 1 1 calc R U . . .
C33 C 1.0334(4) 0.3682(4) 0.9268(3) 0.0585(12) Uani 1 1 d . . . . .
H33 H 1.048630 0.371583 0.988038 0.070 Uiso 1 1 calc R U . . .
C15 C 0.6221(5) 0.3288(4) 0.5248(4) 0.0715(14) Uani 1 1 d . . . . .
H15 H 0.708047 0.362965 0.530193 0.086 Uiso 1 1 calc R U . . .
C34 C 0.9087(5) 0.3471(4) 0.8713(3) 0.0572(12) Uani 1 1 d . . . . .
C16 C 0.5364(8) 0.2993(6) 0.4235(4) 0.129(3) Uani 1 1 d . . . . .
H16A H 0.564301 0.248589 0.391942 0.194 Uiso 1 1 calc R U . . .
H16B H 0.540819 0.361400 0.398821 0.194 Uiso 1 1 calc R U . . .
H16C H 0.450326 0.269476 0.416254 0.194 Uiso 1 1 calc R U . . .
C17 C 0.5789(7) 0.4085(5) 0.5760(5) 0.107(2) Uani 1 1 d . . . . .
H17A H 0.488620 0.384958 0.558915 0.161 Uiso 1 1 calc R U . . .
H17B H 0.599680 0.475745 0.561134 0.161 Uiso 1 1 calc R U . . .
H17C H 0.620904 0.415074 0.640198 0.161 Uiso 1 1 calc R U . . .
C18 C 1.2643(4) 0.4119(4) 0.8109(3) 0.0550(12) Uani 1 1 d . . . . .
C19 C 1.3005(5) 0.3257(5) 0.7776(3) 0.0698(14) Uani 1 1 d . . . . .
C20 C 1.4147(6) 0.3453(6) 0.7651(4) 0.091(2) Uani 1 1 d . . . . .
H20 H 1.442623 0.289254 0.744800 0.109 Uiso 1 1 calc R U . . .
C32 C 1.1432(4) 0.3857(4) 0.9060(3) 0.0557(11) Uani 1 1 d . . . . .
C21 C 1.4873(6) 0.4485(6) 0.7829(4) 0.093(2) Uani 1 1 d . . . . .
H21 H 1.563301 0.461455 0.774010 0.111 Uiso 1 1 calc R U . . .
C22 C 1.4469(5) 0.5311(5) 0.8137(4) 0.0817(17) Uani 1 1 d . . . . .
H22 H 1.495985 0.599703 0.824690 0.098 Uiso 1 1 calc R U . . .
C23 C 1.3354(4) 0.5154(5) 0.8288(3) 0.0650(14) Uani 1 1 d . . . . .
C35 C 0.8055(5) 0.3276(6) 0.9087(4) 0.0885(19) Uani 1 1 d . . . . .
H35A H 0.750439 0.372486 0.889472 0.133 Uiso 1 1 calc R U . . .
H35B H 0.843355 0.342902 0.973891 0.133 Uiso 1 1 calc R U . . .
H35C H 0.757241 0.255094 0.886352 0.133 Uiso 1 1 calc R U . . .
C24 C 1.2979(5) 0.6106(5) 0.8615(4) 0.0831(17) Uani 1 1 d . . . . .
H24 H 1.219596 0.585136 0.871338 0.100 Uiso 1 1 calc R U . . .
C25 C 1.3991(6) 0.6777(5) 0.9536(4) 0.102(2) Uani 1 1 d . . . . .
H25A H 1.415226 0.634123 0.997199 0.153 Uiso 1 1 calc R U . . .
H25B H 1.368707 0.734230 0.974874 0.153 Uiso 1 1 calc R U . . .
H25C H 1.476335 0.706530 0.945776 0.153 Uiso 1 1 calc R U . . .
C31 C 1.2673(5) 0.3994(5) 0.9837(3) 0.0816(17) Uani 1 1 d . . . . .
H31A H 1.304537 0.343432 0.971613 0.122 Uiso 1 1 calc R U . . .
H31B H 1.252543 0.397591 1.038792 0.122 Uiso 1 1 calc R U . . .
H31C H 1.324060 0.466092 0.990416 0.122 Uiso 1 1 calc R U . . .
C26 C 1.2692(7) 0.6783(6) 0.7916(5) 0.111(2) Uani 1 1 d . . . . .
H26A H 1.340105 0.696110 0.773712 0.167 Uiso 1 1 calc R U . . .
H26B H 1.254587 0.741780 0.817585 0.167 Uiso 1 1 calc R U . . .
H26C H 1.194891 0.639765 0.739260 0.167 Uiso 1 1 calc R U . . .
C27 C 1.2244(6) 0.2122(5) 0.7573(4) 0.0841(17) Uani 1 1 d . . . . .
H27 H 1.142345 0.213205 0.761289 0.101 Uiso 1 1 calc R U . . .
C28 C 1.2873(10) 0.1538(7) 0.8246(6) 0.158(4) Uani 1 1 d . . . . .
H28A H 1.367074 0.149781 0.821038 0.237 Uiso 1 1 calc R U . . .
H28B H 1.233729 0.083717 0.811622 0.237 Uiso 1 1 calc R U . . .
H28C H 1.301715 0.189972 0.884735 0.237 Uiso 1 1 calc R U . . .
C29 C 1.1976(7) 0.1539(6) 0.6598(5) 0.115(3) Uani 1 1 d . . . . .
H29A H 1.168434 0.197245 0.617875 0.172 Uiso 1 1 calc R U . . .
H29B H 1.133593 0.088601 0.643813 0.172 Uiso 1 1 calc R U . . .
H29C H 1.274208 0.139583 0.657068 0.172 Uiso 1 1 calc R U . . .
C30 C 0.8978(8) 0.7188(5) 0.7315(5) 0.0910(19) Uani 1 1 d . . . . .
20 O 0.605(5) -0.081(3) 0.860(3) 0.63(4) Uani 1 1 d . . . . .
C37 C 0.637(6) 0.005(3) 0.918(4) 0.46(4) Uani 1 1 d . . . . .
H37A H 0.571072 0.006718 0.941523 0.555 Uiso 1 1 calc R U . . .
H37B H 0.645234 0.063225 0.888326 0.555 Uiso 1 1 calc R U . . .
C38 C 0.767(5) 0.017(2) 0.999(2) 0.38(3) Uani 1 1 d . . . . .
H38A H 0.754486 0.017691 1.056089 0.462 Uiso 1 1 calc R U . . .
H38B H 0.828354 0.082141 1.005785 0.462 Uiso 1 1 calc R U . . .
C39 C 0.812(2) -0.085(4) 0.970(2) 0.296(14) Uani 1 1 d . . . . .
H39A H 0.820436 -0.129375 1.014302 0.355 Uiso 1 1 calc R U . . .
H39B H 0.890676 -0.065862 0.960927 0.355 Uiso 1 1 calc R U . . .
C40 C 0.672(4) -0.1484(18) 0.861(3) 0.36(2) Uani 1 1 d . . . . .
H40A H 0.697300 -0.153669 0.809063 0.426 Uiso 1 1 calc R U . . .
H40B H 0.627628 -0.217829 0.862255 0.426 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O2 2.070(3) . ?
In1 O1 2.076(3) . ?
In1 N2 2.147(3) . ?
In1 O3 2.153(3) . ?
In1 N1 2.159(3) . ?
S1 O4 1.407(4) . ?
S1 O5 1.412(4) . ?
S1 O3 1.471(3) . ?
S1 C30 1.818(7) . ?
F1 C30 1.297(8) . ?
F2 C30 1.288(7) . ?
F3 C30 1.314(8) . ?
O1 C1 1.264(5) . ?
O2 C34 1.282(5) . ?
N1 C3 1.326(5) . ?
N1 C6 1.464(5) . ?
N2 C32 1.339(5) . ?
N2 C18 1.467(5) . ?
C1 C2 1.360(7) . ?
C1 C4 1.511(7) . ?
C2 C3 1.417(7) . ?
C3 C5 1.522(7) . ?
C6 C11 1.376(6) . ?
C6 C7 1.408(6) . ?
C7 C8 1.387(6) . ?
C7 C15 1.522(7) . ?
C8 C9 1.356(8) . ?
C9 C10 1.375(9) . ?
C10 C11 1.382(7) . ?
C11 C12 1.539(8) . ?
C12 C14 1.507(8) . ?
C12 C13 1.525(8) . ?
C33 C34 1.362(6) . ?
C33 C32 1.413(6) . ?
C15 C17 1.518(8) . ?
C15 C16 1.532(8) . ?
C34 C35 1.511(6) . ?
C18 C23 1.388(7) . ?
C18 C19 1.396(7) . ?
C19 C20 1.390(7) . ?
C19 C27 1.514(8) . ?
C20 C21 1.391(9) . ?
C32 C31 1.504(6) . ?
C21 C22 1.371(8) . ?
C22 C23 1.381(7) . ?
C23 C24 1.501(7) . ?
C24 C26 1.520(9) . ?
C24 C25 1.546(8) . ?
C27 C28 1.486(10) . ?
C27 C29 1.546(8) . ?
20 C37 1.26(4) . ?
20 C40 1.30(7) . ?
C37 C38 1.58(5) . ?
C38 C39 1.62(3) . ?
C39 C40 1.88(5) . ?

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 In1 O1 174.61(13) . . ?
O2 In1 N2 90.50(12) . . ?
O1 In1 N2 92.60(13) . . ?
O2 In1 O3 88.24(13) . . ?
O1 In1 O3 86.42(14) . . ?
N2 In1 O3 117.68(14) . . ?
O2 In1 N1 92.99(12) . . ?
O1 In1 N1 88.40(12) . . ?
N2 In1 N1 129.91(13) . . ?
O3 In1 N1 112.37(14) . . ?
O4 S1 O5 116.4(3) . . ?
O4 S1 O3 113.0(3) . . ?
O5 S1 O3 115.8(3) . . ?
O4 S1 C30 104.2(3) . . ?
O5 S1 C30 104.7(3) . . ?
O3 S1 C30 100.0(3) . . ?
C1 O1 In1 126.6(3) . . ?
C34 O2 In1 124.7(3) . . ?
S1 O3 In1 131.8(2) . . ?
C3 N1 C6 120.0(4) . . ?
C3 N1 In1 123.2(3) . . ?
C6 N1 In1 116.8(2) . . ?
C32 N2 C18 119.3(4) . . ?
C32 N2 In1 121.7(3) . . ?
C18 N2 In1 118.8(3) . . ?
O1 C1 C2 126.5(4) . . ?
O1 C1 C4 113.7(5) . . ?
C2 C1 C4 119.7(5) . . ?
C1 C2 C3 128.8(4) . . ?
N1 C3 C2 124.4(4) . . ?
N1 C3 C5 119.5(5) . . ?
C2 C3 C5 116.1(4) . . ?
C11 C6 C7 121.8(4) . . ?
C11 C6 N1 120.5(4) . . ?
C7 C6 N1 117.6(4) . . ?
C8 C7 C6 117.0(5) . . ?
C8 C7 C15 119.9(5) . . ?
C6 C7 C15 123.1(4) . . ?
C9 C8 C7 122.8(5) . . ?
C8 C9 C10 118.2(5) . . ?
C9 C10 C11 122.6(6) . . ?
C6 C11 C10 117.7(5) . . ?
C6 C11 C12 122.2(4) . . ?
C10 C11 C12 120.2(5) . . ?
C14 C12 C13 112.4(5) . . ?
C14 C12 C11 111.5(5) . . ?
C13 C12 C11 110.6(5) . . ?
C34 C33 C32 130.1(4) . . ?
C17 C15 C7 111.8(5) . . ?
C17 C15 C16 110.2(5) . . ?
C7 C15 C16 112.0(5) . . ?
O2 C34 C33 126.3(4) . . ?
O2 C34 C35 112.8(4) . . ?
C33 C34 C35 120.9(4) . . ?
C23 C18 C19 122.6(4) . . ?
C23 C18 N2 118.8(4) . . ?
C19 C18 N2 118.5(4) . . ?
C20 C19 C18 118.0(5) . . ?
C20 C19 C27 118.4(5) . . ?
C18 C19 C27 123.6(5) . . ?
C19 C20 C21 120.1(6) . . ?
N2 C32 C33 124.5(4) . . ?
N2 C32 C31 119.3(4) . . ?
C33 C32 C31 116.2(4) . . ?
C22 C21 C20 120.0(5) . . ?
C21 C22 C23 121.9(6) . . ?
C22 C23 C18 117.3(5) . . ?
C22 C23 C24 118.2(5) . . ?
C18 C23 C24 124.5(4) . . ?
C23 C24 C26 112.3(5) . . ?
C23 C24 C25 111.9(5) . . ?
C26 C24 C25 110.5(6) . . ?
C28 C27 C19 112.1(6) . . ?
C28 C27 C29 110.3(6) . . ?
C19 C27 C29 111.4(5) . . ?
F2 C30 F1 110.7(7) . . ?
F2 C30 F3 106.6(6) . . ?
F1 C30 F3 105.9(6) . . ?
F2 C30 S1 111.3(5) . . ?
F1 C30 S1 112.2(5) . . ?
F3 C30 S1 109.9(5) . . ?
C37 20 C40 126(7) . . ?
20 C37 C38 112(5) . . ?
C37 C38 C39 103(3) . . ?
C38 C39 C40 98(2) . . ?
20 C40 C39 100(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
O4 S1 O3 In1 46.5(4) . . . . ?
O5 S1 O3 In1 -91.4(4) . . . . ?
C30 S1 O3 In1 156.8(4) . . . . ?
In1 O1 C1 C2 11.7(8) . . . . ?
In1 O1 C1 C4 -167.5(4) . . . . ?
O1 C1 C2 C3 2.7(10) . . . . ?
C4 C1 C2 C3 -178.1(6) . . . . ?
C6 N1 C3 C2 176.0(5) . . . . ?
In1 N1 C3 C2 -3.4(7) . . . . ?
C6 N1 C3 C5 -2.9(7) . . . . ?
In1 N1 C3 C5 177.7(4) . . . . ?
C1 C2 C3 N1 -6.9(10) . . . . ?
C1 C2 C3 C5 172.0(6) . . . . ?
C3 N1 C6 C11 93.3(5) . . . . ?
In1 N1 C6 C11 -87.2(4) . . . . ?
C3 N1 C6 C7 -91.1(5) . . . . ?
In1 N1 C6 C7 88.4(4) . . . . ?
C11 C6 C7 C8 -0.6(7) . . . . ?
N1 C6 C7 C8 -176.1(4) . . . . ?
C11 C6 C7 C15 179.4(5) . . . . ?
N1 C6 C7 C15 3.9(6) . . . . ?
C6 C7 C8 C9 1.3(8) . . . . ?
C15 C7 C8 C9 -178.7(5) . . . . ?
C7 C8 C9 C10 -1.5(10) . . . . ?
C8 C9 C10 C11 1.1(10) . . . . ?
C7 C6 C11 C10 0.2(7) . . . . ?
N1 C6 C11 C10 175.6(4) . . . . ?
C7 C6 C11 C12 178.9(5) . . . . ?
N1 C6 C11 C12 -5.7(7) . . . . ?
C9 C10 C11 C6 -0.4(9) . . . . ?
C9 C10 C11 C12 -179.2(6) . . . . ?
C6 C11 C12 C14 120.1(6) . . . . ?
C10 C11 C12 C14 -61.1(7) . . . . ?
C6 C11 C12 C13 -114.1(6) . . . . ?
C10 C11 C12 C13 64.7(7) . . . . ?
C8 C7 C15 C17 56.9(7) . . . . ?
C6 C7 C15 C17 -123.2(5) . . . . ?
C8 C7 C15 C16 -67.4(7) . . . . ?
C6 C7 C15 C16 112.6(6) . . . . ?
In1 O2 C34 C33 -12.4(7) . . . . ?
In1 O2 C34 C35 168.3(4) . . . . ?
C32 C33 C34 O2 -1.2(10) . . . . ?
C32 C33 C34 C35 178.0(5) . . . . ?
C32 N2 C18 C23 -86.3(6) . . . . ?
In1 N2 C18 C23 88.9(4) . . . . ?
C32 N2 C18 C19 96.4(5) . . . . ?
In1 N2 C18 C19 -88.5(5) . . . . ?
C23 C18 C19 C20 2.2(8) . . . . ?
N2 C18 C19 C20 179.4(5) . . . . ?
C23 C18 C19 C27 -179.8(5) . . . . ?
N2 C18 C19 C27 -2.6(7) . . . . ?
C18 C19 C20 C21 -2.0(9) . . . . ?
C27 C19 C20 C21 179.9(6) . . . . ?
C18 N2 C32 C33 179.3(5) . . . . ?
In1 N2 C32 C33 4.3(7) . . . . ?
C18 N2 C32 C31 0.6(7) . . . . ?
In1 N2 C32 C31 -174.4(4) . . . . ?
C34 C33 C32 N2 5.4(9) . . . . ?
C34 C33 C32 C31 -175.8(5) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C20 C21 C22 C23 0.7(9) . . . . ?
C21 C22 C23 C18 -0.5(8) . . . . ?
C21 C22 C23 C24 -179.3(5) . . . . ?
C19 C18 C23 C22 -1.0(7) . . . . ?
N2 C18 C23 C22 -178.2(4) . . . . ?
C19 C18 C23 C24 177.8(5) . . . . ?
N2 C18 C23 C24 0.6(7) . . . . ?
C22 C23 C24 C26 65.0(7) . . . . ?
C18 C23 C24 C26 -113.8(6) . . . . ?
C22 C23 C24 C25 -60.0(7) . . . . ?
C18 C23 C24 C25 121.3(6) . . . . ?
C20 C19 C27 C28 69.7(8) . . . . ?
C18 C19 C27 C28 -108.2(7) . . . . ?
C20 C19 C27 C29 -54.4(8) . . . . ?
C18 C19 C27 C29 127.6(6) . . . . ?
O4 S1 C30 F2 -61.9(7) . . . . ?
O5 S1 C30 F2 60.8(7) . . . . ?
O3 S1 C30 F2 -178.9(6) . . . . ?
O4 S1 C30 F1 62.8(5) . . . . ?
O5 S1 C30 F1 -174.5(5) . . . . ?
O3 S1 C30 F1 -54.2(6) . . . . ?
O4 S1 C30 F3 -179.7(5) . . . . ?
O5 S1 C30 F3 -57.0(5) . . . . ?
O3 S1 C30 F3 63.3(5) . . . . ?
C40 20 C37 C38 -5(4) . . . . ?
20 C37 C38 C39 4(3) . . . . ?
C37 C38 C39 C40 -2(2) . . . . ?
C37 20 C40 C39 4(3) . . . . ?
C38 C39 C40 20 0(2) . . . . ?

_refine_diff_density_max         1.308
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.091



